Gaussian 16 GINC-CIBELES15 PAULAPLA Optimization difenoconazole_RR CONF108 octanol EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508646/Gau-10822.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508646/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF108 octanol 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 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 -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 /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. 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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7328 1.732 1.4004 1.4298 1.3906 1.4121 1.3601 1.3676 1.3342 1.4379 1.3355 1.3072 1.3108 1.3482 1.5304 1.5287 1.5277 1.5102 1.0944 1.09 1.0878 1.0893 1.0976 1.3945 1.3922 1.0914 1.0912 1.0903 1.3853 1.384 1.0808 1.3864 1.0821 1.3873 1.0819 1.0782 1.0792 1.3889 1.3865 1.3855 1.0825 1.386 1.0823 1.3864 1.0814 1.3855 1.0815 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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.4483 106.1625 120.6582 121.4651 109.872 128.5163 102.6195 102.5067 105.9512 108.2778 110.4684 109.919 112.3252 109.766 102.7927 111.8588 107.636 113.985 110.6254 109.6229 111.7166 109.2502 107.9957 109.075 111.0642 107.6382 103.4692 108.8393 111.3669 113.1646 111.5984 108.3501 123.3447 119.9119 116.7113 109.6031 111.7477 111.5142 107.8638 107.4207 108.529 121.8484 116.2281 121.9229 122.6395 119.266 118.0934 119.571 120.5744 119.8537 118.9662 119.4918 121.5413 116.3182 123.4678 120.1503 110.0608 123.1288 126.8037 114.9372 121.8266 123.2343 122.1526 117.2226 120.5418 119.6045 121.1535 119.241 119.8711 120.1249 120.0019 119.6779 119.6187 120.7016 119.4637 119.7748 120.7602 119.5436 119.622 120.8342 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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -20.6396 -138.516 101.2567 -0.2476 -122.9465 116.5746 34.5165 151.2931 -86.1831 -33.8355 -154.4404 86.1744 150.1667 -32.738 -45.2127 138.0853 -176.4943 -0.541 93.7462 -145.4769 -28.6756 -81.3879 39.3889 156.1902 0.6656 179.7869 176.2534 -4.6253 0.2579 -179.2516 -0.4652 -179.5462 0.124 179.6258 61.4242 -59.4547 -177.928 -53.8863 -174.7652 66.7615 -177.9109 61.2103 -57.263 -164.4156 17.7155 -46.3564 135.7746 76.2538 -101.6151 20.4744 138.0969 -99.3773 141.7331 -100.6443 21.8814 -94.1975 23.4251 145.9509 -179.6227 60.8622 -60.8068 64.2984 -55.2167 -176.8856 -60.3088 -179.8239 58.5071 -0.4593 179.8438 177.4729 -2.2241 179.3685 -0.25 1.3614 -178.2571 -178.3437 1.3015 1.3693 -178.9854 0.3506 -179.3474 179.9734 0.2753 177.6448 0.4469 -2.003 -179.2009 -178.269 -1.28 1.4226 178.4115 -177.2217 2.4105 -0.6269 179.0053 176.7124 -2.7666 -0.0457 -179.5248 0.6306 -179.842 -179.0087 0.5187 0.7065 -179.7109 -179.8138 -0.2312 179.8549 0.0329 0.3327 -179.4893 179.4738 -0.7042 -0.1045 179.7174 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 0.10000e-02 0.10000e-05 F 739 A 712 A 1142 739 2700.1396319916 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.33D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.75D-07 NBFU= 709 Berny optimization. local minimum Step number 46 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00105 0.00393 0.00416 0.00547 0.00729 0.00899 0.01040 0.01478 0.01535 0.02138 0.02206 0.02240 0.02243 0.02257 0.02267 0.02269 0.02271 0.02275 0.02279 0.02291 0.02306 0.02363 0.02464 0.02537 0.02609 0.02646 0.02917 0.03503 0.03973 0.04672 0.05024 0.05190 0.05327 0.05619 0.05702 0.05761 0.05871 0.06138 0.07311 0.08110 0.09150 0.09687 0.10711 0.10920 0.11306 0.12712 0.13964 0.15236 0.15467 0.15593 0.15863 0.15912 0.15993 0.15995 0.16009 0.16025 0.16035 0.16078 0.16095 0.16682 0.18712 0.20161 0.21413 0.21775 0.22389 0.23072 0.23108 0.23389 0.23698 0.24204 0.24464 0.24808 0.25039 0.25364 0.25622 0.26216 0.27304 0.29472 0.29991 0.30937 0.31923 0.32198 0.33565 0.33945 0.34375 0.34651 0.34683 0.34797 0.34828 0.35017 0.35103 0.35292 0.35703 0.35723 0.35749 0.35796 0.35825 0.35864 0.36125 0.36230 0.36670 0.38378 0.40124 0.40278 0.41238 0.42874 0.43579 0.43763 0.44187 0.44617 0.46171 0.47330 0.47602 0.47972 0.48047 0.48412 0.49130 0.51230 0.52314 0.53389 0.54899 0.56153 0.59628 0.60797 0.64382 -4.58886877e-10 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 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 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 3.34246 3.33846 2.69196 2.74656 2.67529 2.71029 2.60254 2.62899 2.57081 2.74293 2.54291 2.49576 2.50453 2.57465 2.90940 2.90426 2.87895 2.85881 2.06929 2.05980 2.05371 2.05801 2.07269 2.65178 2.64192 2.06785 2.06573 2.06502 2.62519 2.62790 2.04325 2.63198 2.04505 2.63071 2.04487 2.03737 2.03999 2.63123 2.62514 2.62986 2.04744 2.63419 2.04698 2.63173 2.04603 2.62807 2.04594 1.90996 1.85142 2.08251 2.12625 1.91160 2.24228 1.79343 1.79565 1.85205 1.88567 1.92060 1.91423 1.95424 1.93414 1.78112 1.92346 1.87577 2.01711 1.92050 1.93556 1.95073 1.89928 1.88504 1.88640 1.93790 1.90380 1.79138 1.88681 1.92765 1.98682 1.94547 1.92082 2.16053 2.08759 2.03502 1.91456 1.93362 1.93081 1.89740 1.88626 1.90022 2.13175 2.02116 2.13025 2.14154 2.06483 2.07681 2.08407 2.11295 2.08617 2.07432 2.09810 2.11077 2.02161 2.15994 2.10100 1.92339 2.14209 2.21770 2.00068 2.12703 2.15547 2.10143 2.06319 2.11696 2.08471 2.09353 2.10495 2.08580 2.08890 2.10849 2.07816 2.10078 2.10422 2.07726 2.10035 2.10556 2.07873 2.08101 2.12345 -0.14541 -2.19726 1.97215 -0.24802 -2.39986 1.77225 0.51068 2.54340 -1.58512 -0.65596 -2.76084 1.41991 2.82107 -0.35856 -1.15290 2.04874 -3.07158 -0.00726 1.65238 -2.54882 -0.48430 -1.39614 0.68584 2.75036 0.00792 -3.13366 3.06564 -0.07595 0.00445 -3.13098 -0.00482 3.13677 0.00009 3.13540 1.02356 -1.06602 3.12971 -0.98785 -3.07742 1.11831 3.12890 1.03932 -1.04813 -2.95780 0.19385 -0.90251 2.24915 1.24090 -1.89063 0.54182 2.57632 -1.52152 2.62895 -1.61974 0.56561 -1.44560 0.58890 2.77424 -3.13524 1.05309 -1.05595 1.14067 -0.95418 -3.06323 -1.06032 3.12801 1.01897 -0.00240 3.13275 3.12941 -0.01863 -3.13901 0.00033 0.01193 -3.13191 -3.13691 0.00717 0.01075 -3.12836 0.00255 -3.13917 -3.13677 0.00469 3.10962 0.00468 -0.03442 -3.13936 -3.11303 -0.01112 0.02870 3.13060 -3.08729 0.05551 -0.00762 3.13519 3.08290 -0.05818 0.00191 -3.13917 0.00622 3.13962 -3.13660 -0.00319 0.00504 -3.14089 -3.13707 0.00019 3.14049 0.00075 0.00710 -3.13264 3.13703 -0.00642 -0.00021 3.13952 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00005 -0.00007 -0.00006 0.00019 -0.00019 0.00002 0.00019 -0.00013 -0.00007 -0.00003 -0.00002 0.00003 0.00002 -0.00003 -0.00006 0.00001 0.00019 0.00001 -0.00005 0.00001 0.00009 0.00000 -0.00002 -0.00013 0.00004 0.00001 -0.00000 -0.00000 0.00014 -0.00011 0.00000 -0.00007 0.00001 0.00006 0.00001 -0.00001 -0.00001 0.00021 0.00006 -0.00007 -0.00002 0.00009 -0.00001 0.00010 -0.00001 0.00000 0.00001 0.00009 -0.00023 0.00024 -0.00000 -0.00000 -0.00002 0.00001 -0.00003 -0.00021 -0.00013 0.00020 0.00020 0.00014 -0.00021 0.00012 -0.00003 -0.00027 -0.00009 0.00016 0.00010 -0.00010 -0.00007 0.00011 -0.00007 0.00005 0.00009 0.00014 -0.00003 -0.00005 -0.00017 0.00010 0.00002 -0.00006 -0.00010 0.00016 0.00005 0.00000 0.00002 -0.00004 -0.00004 0.00000 -0.00014 0.00019 -0.00006 -0.00012 -0.00005 0.00017 -0.00007 0.00002 0.00005 0.00003 0.00013 -0.00016 0.00036 -0.00048 0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00053 -0.00040 -0.00015 0.00003 0.00011 -0.00014 0.00009 -0.00009 -0.00000 0.00010 -0.00008 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00007 -0.00010 -0.00347 -0.00353 -0.00332 0.00313 0.00318 0.00325 0.00233 0.00216 0.00214 -0.00039 -0.00025 -0.00022 -0.00911 -0.01043 0.01040 0.01087 0.00029 0.00003 0.00037 0.00017 0.00030 0.00067 0.00047 0.00060 -0.00002 0.00003 -0.00030 -0.00025 -0.00003 0.00002 0.00000 -0.00005 0.00002 -0.00004 0.00043 0.00063 0.00054 0.00065 0.00085 0.00076 0.00047 0.00067 0.00057 -0.00077 0.00011 -0.00081 0.00007 -0.00060 0.00028 -0.00166 -0.00170 -0.00173 -0.00167 -0.00170 -0.00174 -0.00147 -0.00151 -0.00154 0.00089 0.00091 0.00089 0.00082 0.00084 0.00082 0.00059 0.00061 0.00059 0.00204 0.00137 0.00118 0.00052 -0.00135 -0.00108 -0.00053 -0.00026 -0.00058 -0.00056 0.00005 0.00006 -0.00002 0.00029 -0.00029 0.00003 -0.00191 -0.00063 -0.00193 -0.00065 0.00199 0.00062 0.00166 0.00030 0.00020 0.00030 -0.00029 -0.00019 -0.00048 -0.00045 -0.00004 -0.00000 0.00021 0.00012 0.00011 0.00002 0.00044 -0.00002 0.00040 -0.00005 -0.00021 0.00020 -0.00012 0.00029 -0.00011 -0.00052 0.00034 -0.00007 0.00006 0.00008 0.00006 -0.00021 0.00019 -0.00003 -0.00019 0.00013 0.00008 0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00007 -0.00001 -0.00020 -0.00001 0.00005 -0.00001 -0.00009 -0.00000 0.00002 0.00013 -0.00004 -0.00001 0.00000 0.00000 -0.00014 0.00012 0.00000 0.00007 -0.00001 -0.00006 -0.00001 0.00001 0.00001 -0.00022 -0.00006 0.00008 0.00002 -0.00009 0.00001 -0.00012 0.00001 0.00000 -0.00001 -0.00008 0.00026 -0.00024 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00022 0.00014 -0.00021 -0.00021 -0.00013 0.00020 -0.00013 0.00004 0.00029 0.00008 -0.00016 -0.00010 0.00011 0.00008 -0.00012 0.00008 -0.00005 -0.00009 -0.00014 0.00004 0.00005 0.00017 -0.00009 -0.00002 0.00007 0.00010 -0.00016 -0.00006 -0.00000 -0.00002 0.00004 0.00004 0.00000 0.00014 -0.00020 0.00006 0.00012 0.00006 -0.00018 0.00008 -0.00002 -0.00005 -0.00003 -0.00013 0.00016 -0.00036 0.00047 -0.00007 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00052 0.00039 0.00015 -0.00003 -0.00011 0.00014 -0.00009 0.00008 0.00001 -0.00010 0.00007 0.00003 -0.00003 0.00003 -0.00000 -0.00003 -0.00007 0.00011 0.00368 0.00374 0.00354 -0.00329 -0.00334 -0.00341 -0.00250 -0.00232 -0.00231 0.00046 0.00032 0.00030 0.00916 0.01048 -0.01028 -0.01076 -0.00036 -0.00005 -0.00031 -0.00010 -0.00024 -0.00069 -0.00048 -0.00061 0.00004 -0.00001 0.00038 0.00033 0.00004 -0.00002 -0.00001 0.00004 -0.00002 0.00004 -0.00041 -0.00062 -0.00052 -0.00063 -0.00085 -0.00075 -0.00045 -0.00067 -0.00057 0.00084 -0.00001 0.00090 0.00004 0.00067 -0.00018 0.00171 0.00175 0.00178 0.00172 0.00176 0.00179 0.00151 0.00154 0.00157 -0.00098 -0.00099 -0.00098 -0.00090 -0.00091 -0.00090 -0.00065 -0.00067 -0.00065 -0.00206 -0.00137 -0.00123 -0.00054 0.00134 0.00107 0.00054 0.00027 0.00061 0.00058 -0.00004 -0.00007 0.00003 -0.00030 0.00031 -0.00002 0.00193 0.00064 0.00196 0.00067 -0.00202 -0.00064 -0.00169 -0.00031 -0.00021 -0.00032 0.00029 0.00018 0.00050 0.00046 0.00004 0.00000 -0.00020 -0.00012 -0.00009 -0.00001 -0.00045 0.00003 -0.00041 0.00007 0.00021 -0.00021 0.00012 -0.00030 0.00012 0.00054 -0.00036 0.00006 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00021 0.00021 0.00022 -0.00016 -0.00015 -0.00016 -0.00017 -0.00016 -0.00017 0.00007 0.00007 0.00007 0.00004 0.00005 0.00012 0.00011 -0.00007 -0.00001 0.00006 0.00007 0.00006 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00008 0.00009 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00008 0.00010 0.00009 0.00011 0.00008 0.00010 0.00005 0.00005 0.00005 0.00005 0.00006 0.00005 0.00004 0.00004 0.00003 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00002 0.00000 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 3.34247 3.33847 2.69196 2.74653 2.67528 2.71029 2.60254 2.62898 2.57082 2.74293 2.54290 2.49575 2.50454 2.57465 2.90941 2.90427 2.87894 2.85882 2.06929 2.05980 2.05371 2.05802 2.07270 2.65178 2.64192 2.06786 2.06573 2.06502 2.62519 2.62790 2.04325 2.63198 2.04505 2.63071 2.04487 2.03737 2.04000 2.63122 2.62514 2.62987 2.04744 2.63418 2.04698 2.63171 2.04603 2.62808 2.04594 1.90997 1.85145 2.08252 2.12624 1.91159 2.24230 1.79343 1.79565 1.85206 1.88568 1.92059 1.91422 1.95425 1.93413 1.78112 1.92346 1.87579 2.01711 1.92050 1.93556 1.95074 1.89929 1.88503 1.88641 1.93789 1.90380 1.79137 1.88681 1.92765 1.98682 1.94548 1.92082 2.16054 2.08759 2.03502 1.91456 1.93363 1.93082 1.89740 1.88626 1.90022 2.13176 2.02116 2.13025 2.14155 2.06484 2.07680 2.08407 2.11294 2.08617 2.07432 2.09810 2.11077 2.02162 2.15994 2.10100 1.92339 2.14210 2.21770 2.00068 2.12703 2.15546 2.10144 2.06318 2.11696 2.08471 2.09353 2.10494 2.08580 2.08890 2.10849 2.07815 2.10078 2.10423 2.07726 2.10035 2.10556 2.07873 2.08100 2.12345 -0.14520 -2.19705 1.97237 -0.24819 -2.40001 1.77209 0.51051 2.54324 -1.58529 -0.65589 -2.76077 1.41999 2.82111 -0.35851 -1.15277 2.04884 -3.07165 -0.00727 1.65244 -2.54875 -0.48423 -1.39616 0.68584 2.75035 0.00794 -3.13364 3.06572 -0.07587 0.00445 -3.13098 -0.00482 3.13676 0.00009 3.13541 1.02359 -1.06601 3.12973 -0.98783 -3.07743 1.11831 3.12892 1.03932 -1.04812 -2.95772 0.19396 -0.90242 2.24926 1.24098 -1.89053 0.54187 2.57637 -1.52147 2.62900 -1.61969 0.56566 -1.44557 0.58893 2.77428 -3.13532 1.05301 -1.05604 1.14059 -0.95426 -3.06331 -1.06038 3.12795 1.01890 -0.00242 3.13275 3.12936 -0.01865 -3.13902 0.00031 0.01195 -3.13191 -3.13687 0.00719 0.01076 -3.12836 0.00256 -3.13918 -3.13676 0.00469 3.10964 0.00470 -0.03439 -3.13933 -3.11306 -0.01115 0.02868 3.13059 -3.08731 0.05549 -0.00762 3.13518 3.08292 -0.05817 0.00191 -3.13918 0.00622 3.13963 -3.13658 -0.00318 0.00503 -3.14088 -3.13707 0.00020 3.14048 0.00073 0.00710 -3.13265 3.13704 -0.00640 -0.00023 3.13952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001093 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.882176e-10 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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7688 1.7666 1.4245 1.4534 1.4157 1.4342 1.3772 1.3912 1.3604 1.4515 1.3456 1.3207 1.3253 1.3624 1.5396 1.5369 1.5235 1.5128 1.095 1.09 1.0868 1.0891 1.0968 1.4033 1.398 1.0943 1.0931 1.0928 1.3892 1.3906 1.0812 1.3928 1.0822 1.3921 1.0821 1.0781 1.0795 1.3924 1.3892 1.3917 1.0835 1.394 1.0832 1.3926 1.0827 1.3907 1.0827 -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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.4324 106.0783 119.3193 121.8253 109.5265 128.4731 102.7559 102.8834 106.1148 108.0408 110.0424 109.6771 111.9699 110.8178 102.0509 110.2061 107.4739 115.5721 110.0366 110.8996 111.7687 108.8208 108.0049 108.0828 111.0333 109.08 102.6384 108.106 110.4462 113.8367 111.4673 110.055 123.7892 119.6102 116.5983 109.6962 110.7885 110.6275 108.713 108.0745 108.8747 122.1405 115.8042 122.0544 122.7014 118.3062 118.9922 119.4084 121.0628 119.5286 118.8496 120.2124 120.938 115.8299 123.7555 120.3787 110.2021 122.7328 127.0651 114.6302 121.8697 123.4991 120.4029 118.2123 121.2929 119.4451 119.9503 120.6045 119.5074 119.6852 120.8073 119.0696 120.3656 120.5631 119.0185 120.3411 120.6399 119.1023 119.2332 121.6645 -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 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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -8.3315 -125.8939 112.9957 -14.2107 -137.5017 101.5426 29.2597 145.7259 -90.8209 -37.5835 -158.1846 81.3551 161.6354 -20.544 -66.0561 117.3839 -175.9885 -0.4161 94.6744 -146.0367 -27.7482 -79.9931 39.2958 157.5843 0.454 -179.5457 175.648 -4.3517 0.2547 -179.3918 -0.2759 179.7237 0.0052 179.6451 58.6456 -61.0784 179.3194 -56.5995 -176.3235 64.0743 179.2729 59.5489 -60.0533 -169.4695 11.1071 -51.71 128.8666 71.0985 -108.325 31.044 147.6121 -87.1766 150.6275 -92.8043 32.4069 -82.8269 33.7413 158.9525 -179.6359 60.3379 -60.5016 65.3557 -54.6705 -175.51 -60.7519 179.2219 58.3824 -0.1375 179.4934 179.3019 -1.0671 -179.8521 0.0187 0.6837 -179.4454 -179.7314 0.411 0.6157 -179.2419 0.1462 -179.8615 -179.7239 0.2685 178.1679 0.2683 -1.9723 -179.8719 -178.3633 -0.6373 1.6443 179.3703 -176.8889 3.1808 -0.4364 179.6332 176.6374 -3.3335 0.1094 -179.8614 0.3561 179.8873 -179.714 -0.1829 0.2888 -179.9598 -179.7407 0.0107 179.9367 0.0429 0.4065 -179.4872 179.7386 -0.3678 -0.0121 -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 Grimme-D3 -0.0515156341 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.497868 0.000000 4.514467 10.230965 0.000000 2.950649 10.988696 2.228310 0.000000 4.977279 5.855682 6.315079 6.369761 0.000000 4.459891 12.548144 2.848142 2.804946 7.780995 0.000000 4.519675 13.530282 3.878960 3.099508 8.538546 1.334221 0.000000 6.480696 14.274622 4.147071 4.380034 9.843137 2.168591 2.238863 0.000000 3.155164 10.292117 1.400418 1.390615 5.693475 2.457312 3.289615 4.307596 0.000000 5.000788 10.467033 1.429841 2.309345 6.938813 3.713961 4.438466 4.606485 2.310632 0.000000 3.466075 11.263882 2.376504 2.392951 6.363517 1.437911 2.418793 3.568184 1.530442 3.523955 0.000000 3.985919 10.660678 2.312087 1.412139 6.671472 3.843340 4.200072 5.008730 2.240806 1.527724 3.556259 0.000000 2.738107 8.963708 2.407357 2.426068 4.164988 3.787996 4.596968 5.768779 1.528706 3.230492 2.502319 3.028924 0.000000 5.914733 9.512347 2.435783 3.587300 6.816212 5.117436 5.931496 5.956614 3.430037 1.510188 4.751885 2.547609 3.831594 0.000000 1.732789 8.965813 3.711957 2.985844 3.608116 4.549445 5.079566 6.642671 2.573922 4.361110 3.247431 3.734506 1.394485 4.962369 0.000000 3.997856 7.863963 2.742239 3.592370 3.658261 4.686334 5.695969 6.517267 2.529408 3.590462 3.426528 3.833417 1.392236 3.698386 2.372394 0.000000 2.653956 7.936603 4.821026 4.316231 2.333212 5.860229 6.429368 7.971316 3.849865 5.442354 4.495358 4.877201 2.430381 5.759468 1.385335 2.754058 0.000000 4.497250 6.658785 4.115833 4.767690 2.419827 5.965981 6.931050 7.863368 3.823429 4.847406 4.625446 4.964672 2.435659 4.711555 2.766843 1.384037 2.403872 0.000000 3.956753 6.701239 4.978461 5.050877 1.360108 6.463655 7.242282 8.507420 4.335259 5.639774 5.061966 5.393941 2.807111 5.647360 2.395154 2.387442 1.386362 1.387291 0.000000 5.727795 13.041238 3.075284 3.687347 8.661949 1.335547 2.185234 1.310774 3.272746 3.837424 2.498615 4.383424 4.656804 5.138826 5.631726 5.298202 6.906982 6.631502 7.335988 0.000000 5.791248 14.490992 4.472729 4.014660 9.707665 2.061795 1.307200 1.348195 4.235987 4.867904 3.445766 4.848627 5.663952 6.340846 6.288652 6.649710 7.649996 7.951358 8.387541 2.073917 0.000000 6.190877 4.490096 6.936456 7.247091 1.367626 8.734559 9.578632 10.709894 6.544820 7.449980 7.343900 7.333664 5.047359 7.052270 4.725116 4.255773 3.550349 2.898201 2.370084 9.496561 10.687768 0.000000 6.536819 3.988880 6.805866 7.174509 2.412684 8.939166 9.786509 10.799885 6.595928 7.074399 7.628465 6.992430 5.195719 6.444939 5.047426 4.345349 4.059486 3.147664 2.941901 9.619333 10.827070 1.388869 0.000000 7.322421 3.987842 8.059692 8.494968 2.351066 9.761025 10.650235 11.739106 7.694348 8.673337 8.351402 8.642879 6.202250 8.253560 5.886286 5.333643 4.673583 3.950109 3.507276 10.491213 11.760402 1.386473 2.410051 0.000000 7.906708 2.700034 7.832312 8.373831 3.663926 10.125175 11.023940 11.902696 7.781780 8.019364 8.847143 8.060100 6.443128 7.189970 6.402299 5.473171 5.443234 4.310636 4.286438 10.711568 12.014175 2.397849 1.385472 2.777917 0.000000 8.569306 2.700317 8.951083 9.534247 3.625597 10.864575 11.803246 12.768741 8.738526 9.466716 9.484285 9.532114 7.284874 8.854807 7.085806 6.294177 5.917452 4.934623 4.696518 11.509049 12.868120 2.399482 2.782561 1.386013 2.410552 0.000000 8.815264 1.732034 8.838086 9.469907 4.123851 11.018349 11.962347 12.832682 8.765766 9.163218 9.694740 9.263206 7.377198 8.368048 7.295420 6.341650 6.227444 5.070797 4.997991 11.598348 12.973508 2.758066 2.396616 2.393669 1.386411 1.385478 0.000000 5.752732 11.457760 2.046997 2.857977 8.006026 3.671781 4.289224 4.022632 3.004358 1.094353 3.896207 2.170117 4.173714 2.142033 5.299864 4.574575 6.454622 5.872841 6.693880 3.487950 4.422244 8.524698 8.146629 9.728629 9.057083 10.509992 10.194874 0.000000 4.163663 10.938517 2.616610 3.320294 6.217857 2.070993 3.240705 3.942539 2.149545 3.981173 1.089953 4.317588 2.735103 5.006590 3.605354 3.254140 4.653384 4.377763 4.972827 2.720323 4.097523 7.131047 7.502755 8.014397 8.664954 9.119481 9.400199 4.371493 0.000000 2.813942 11.479619 3.327060 2.725705 6.208361 2.053643 2.530319 4.187862 2.173098 4.364237 1.087824 4.071059 2.732477 5.588366 2.987039 3.834046 4.193845 4.837992 4.983215 3.306087 3.754621 7.328036 7.746671 8.308388 9.037747 9.529173 9.844107 4.796853 1.757808 0.000000 4.570180 11.565951 3.192460 2.043110 7.647032 4.251167 4.324539 5.061268 3.155671 2.197711 4.266399 1.089345 4.062396 3.165901 4.631480 4.921913 5.786541 6.034667 6.396909 4.707718 4.792811 8.313381 7.917634 9.644946 8.957906 10.519905 10.202041 2.377675 5.125728 4.722208 0.000000 3.879611 9.840317 2.916233 2.080440 6.020611 4.739774 5.123775 6.070557 2.735456 2.184738 4.193252 1.097581 2.955536 2.610017 3.451146 3.624265 4.373078 4.526571 4.834005 5.366261 5.879342 6.603863 6.158830 7.954223 7.208294 8.795741 8.458600 3.031846 4.876943 4.585876 1.773186 0.000000 6.501496 9.943847 3.368832 4.110257 7.545787 5.844376 6.501109 6.486977 4.260455 2.139612 5.610235 2.828000 4.704012 1.091448 5.701991 4.668285 6.481950 5.595454 6.429494 5.836101 6.818741 7.723776 6.978806 8.962197 7.641886 9.494041 8.888750 2.470788 5.976095 6.403791 3.110571 2.799698 0.000000 5.553163 8.492480 2.732324 3.717082 5.853497 5.511907 6.358658 6.661510 3.442649 2.166225 4.867078 2.791102 3.386019 1.091192 4.403808 3.055276 4.995848 3.858637 4.758563 5.726665 6.948124 6.018614 5.364456 7.236346 6.119116 7.819044 7.316254 3.063791 5.065949 5.586849 3.587938 2.457659 1.764267 0.000000 6.714885 9.566596 2.728006 4.371599 7.255056 5.393540 6.344162 6.033367 3.967970 2.162636 5.097269 3.494367 4.391978 1.090263 5.646648 4.014979 6.397974 5.006668 6.120016 5.182259 6.632099 7.391425 6.799318 8.488656 7.428720 9.009315 8.517906 2.487199 5.153938 6.038629 4.094740 3.668443 1.758537 1.770735 0.000000 4.872840 8.079318 2.366542 3.869116 4.532313 4.626146 5.771003 6.210391 2.710004 3.259499 3.558649 3.931165 2.139530 3.208746 3.358229 1.080778 3.834645 2.119540 3.357846 4.966988 6.556846 4.927514 4.884744 5.914551 5.837918 6.732436 6.686665 4.137933 3.232340 4.220313 4.997067 3.884820 4.261675 2.726827 3.259960 0.000000 2.772527 8.221280 5.794575 5.004126 2.543833 6.584757 6.998999 8.716328 4.720919 6.352674 5.261675 5.614896 3.408736 6.708003 2.148282 3.836156 1.082101 3.383076 2.141608 7.718397 8.264336 3.819498 4.437205 4.836176 5.801229 6.111524 6.508858 7.346814 5.490611 4.782464 6.426061 5.064153 7.357565 5.938211 7.405943 4.916717 0.000000 5.578724 5.892255 4.706664 5.673323 2.711772 6.729101 7.784671 8.514681 4.664834 5.409788 5.438094 5.737612 3.403704 5.031295 3.848330 2.135521 3.393756 1.081916 2.159962 7.249899 8.733572 2.700165 2.861301 3.536411 3.772069 4.316494 4.401975 6.399456 5.047678 5.747488 6.808552 5.292094 5.910359 4.153317 5.139332 2.425645 4.289293 0.000000 6.216025 12.562787 2.900386 4.141850 8.524197 2.126111 3.211303 2.138725 3.444627 3.787890 2.830176 4.659953 4.682518 4.865564 5.821384 5.040663 6.998610 6.352064 7.223883 1.078249 3.131603 9.245436 9.342872 10.178102 10.351812 11.120595 11.188573 3.472562 2.684148 3.787274 5.119523 5.568860 5.648804 5.452737 4.698960 4.519654 7.898893 6.829952 0.000000 6.405029 15.461403 5.454106 4.758149 10.599519 3.102024 2.088341 2.139382 5.173073 5.699031 4.432332 5.538950 6.585707 7.174410 7.101513 7.638567 8.467355 8.926699 9.290663 3.115501 1.079151 11.612684 11.742439 12.707566 12.946328 13.833656 13.932810 5.181854 5.131546 4.604220 5.303978 6.563376 7.545871 7.814832 7.510654 7.585706 9.005550 9.741621 4.144326 0.000000 5.926046 4.834603 6.129200 6.363917 2.687048 8.340242 9.128266 10.155150 5.925660 6.246059 7.091289 6.074251 4.604617 5.613833 4.492077 3.893328 3.681999 2.932173 2.778870 9.028596 10.145619 2.157862 1.082511 3.396616 2.134621 3.864918 3.373726 7.321373 7.092584 7.243928 6.953278 5.184214 6.072856 4.525665 6.081546 4.457964 4.133518 2.903032 8.812353 11.027820 0.000000 7.367125 4.843263 8.397345 8.780097 2.571115 9.828096 10.695559 11.850439 7.925705 9.144603 8.400260 9.089759 6.436385 8.869803 6.026324 5.658485 4.790843 4.313491 3.753765 10.601240 11.835489 2.144779 3.390048 1.082343 3.860253 2.143064 3.376437 10.183474 8.009522 8.260424 10.105869 8.474025 9.644201 7.895118 9.098996 6.284658 4.850431 4.000999 10.312864 12.775349 4.291674 0.000000 8.372496 2.851582 8.005105 8.570283 4.544641 10.462689 11.348924 12.137006 8.075795 8.012407 9.258825 8.080982 6.844005 7.031950 6.898681 5.890293 6.066196 4.888674 4.988835 10.985975 12.280298 3.376983 2.137751 3.859330 1.081420 3.392297 2.150019 9.014194 9.135071 9.525502 8.909952 7.189177 7.348942 5.981995 7.264531 6.155436 6.464037 4.366546 10.615702 13.194686 2.448747 4.941661 0.000000 9.460744 2.853508 9.871728 10.506901 4.488904 11.706050 12.664970 13.611062 9.659534 10.449619 10.318150 10.552349 8.208161 9.846081 7.998518 7.201210 6.809724 5.843160 5.606218 12.335422 13.731547 3.378565 3.864031 2.139945 3.392898 1.081481 2.149842 11.480336 9.888624 10.340710 11.553998 9.842215 10.509563 8.827077 9.948118 7.606729 6.953763 5.184568 11.916515 14.707900 4.946370 2.464273 4.289552 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4138561 0.0647125 0.0605425 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.661331 0.000000 4.603216 10.175035 0.000000 3.075520 11.040783 2.270024 0.000000 5.018232 5.909185 6.347217 6.406707 0.000000 4.498703 12.517247 2.845573 2.853345 7.865025 0.000000 4.624754 13.583518 3.899532 3.163832 8.682935 1.360413 0.000000 6.576581 14.175134 4.126566 4.447995 9.918780 2.190677 2.258388 0.000000 3.206531 10.289953 1.424524 1.415703 5.729307 2.476831 3.340145 4.337684 0.000000 5.198215 10.710626 1.453415 2.309574 7.175520 3.540168 4.246887 4.330315 2.349325 0.000000 3.434494 11.258581 2.399589 2.417097 6.439643 1.451495 2.457668 3.602998 1.539586 3.473023 0.000000 4.237129 10.791157 2.314732 1.434225 6.787894 3.821338 4.185057 4.952809 2.277252 1.523477 3.568992 0.000000 2.781814 8.974914 2.427314 2.448298 4.192586 3.826107 4.680042 5.808583 1.536869 3.381928 2.532615 3.112697 0.000000 6.319106 10.040011 2.433090 3.653871 7.357569 4.939438 5.731122 5.532995 3.554501 1.512819 4.775671 2.568905 4.170028 0.000000 1.768754 9.047623 3.753748 3.048151 3.627041 4.588927 5.182639 6.704931 2.594201 4.556648 3.247881 3.904797 1.403261 5.390557 0.000000 4.046225 7.793989 2.729801 3.578600 3.685441 4.749370 5.791785 6.552786 2.537662 3.723746 3.513932 3.830687 1.398042 4.031815 2.383359 0.000000 2.682819 8.042065 4.857745 4.367605 2.346917 5.911190 6.546531 8.036522 3.872578 5.665453 4.516939 5.039834 2.442986 6.262580 1.389192 2.767535 0.000000 4.545315 6.581028 4.112402 4.764179 2.442391 6.040202 7.047260 7.910008 3.839589 5.017205 4.716580 4.989476 2.447254 5.130131 2.778952 1.390623 2.416378 0.000000 3.994334 6.733829 4.994594 5.072857 1.377206 6.527795 7.363578 8.563389 4.354088 5.850536 5.120142 5.492047 2.817970 6.145055 2.402050 2.395829 1.392784 1.392110 0.000000 5.776213 12.922236 3.050113 3.744011 8.710516 1.345649 2.210260 1.325342 3.287606 3.609957 2.519518 4.339120 4.675150 4.813612 5.657322 5.326687 6.935696 6.666633 7.366573 0.000000 5.920492 14.493118 4.478910 4.090237 9.838041 2.094845 1.320697 1.362445 4.286649 4.616501 3.491931 4.812135 5.739360 6.000622 6.393456 6.724111 7.764478 8.044646 8.494682 2.101907 0.000000 6.285709 4.519441 6.944988 7.297277 1.391199 8.787581 9.701369 10.739235 6.573243 7.703941 7.397482 7.465461 5.072406 7.619031 4.774788 4.243259 3.610134 2.863862 2.389255 9.498689 10.786289 0.000000 6.755605 4.023789 7.058899 7.396550 2.415536 9.198622 10.086805 11.049794 6.832173 7.580817 7.884063 7.308042 5.414476 7.285549 5.244468 4.535703 4.216431 3.286322 3.063959 9.853440 11.117081 1.392387 0.000000 7.312195 4.025401 7.815528 8.381014 2.385884 9.569327 10.560625 11.497088 7.509616 8.700230 8.171805 8.609018 6.034737 8.583552 5.799385 5.106305 4.645343 3.731903 3.421036 10.212968 11.625328 1.389162 2.424430 0.000000 8.124762 2.730147 8.023092 8.565460 3.680219 10.324597 11.273544 12.081339 7.968669 8.486785 9.047766 8.343681 6.612643 7.984237 6.574880 5.591377 5.588005 4.375823 4.374687 10.873529 12.245407 2.404289 1.391663 2.798188 0.000000 8.597342 2.730350 8.703555 9.435244 3.662717 10.662526 11.705567 12.498676 8.563132 9.507806 9.305488 9.511209 7.135408 9.192264 7.030263 6.069929 5.922021 4.725503 4.635875 11.207153 12.715187 2.404247 2.799057 1.393954 2.430425 0.000000 8.934373 1.766635 8.779410 9.498609 4.142704 10.990132 12.014135 12.753182 8.748776 9.393713 9.682715 9.374364 7.366963 8.902785 7.342971 6.260270 6.295207 4.973259 4.999263 11.495502 12.984190 2.752808 2.399902 2.399582 1.392649 1.390717 0.000000 5.770963 11.750647 2.065735 2.748139 8.177272 3.270932 3.828586 3.526898 2.923587 1.095020 3.656207 2.159444 4.216623 2.160923 5.358231 4.666379 6.560958 6.006804 6.830395 3.068166 3.907412 8.747146 8.664479 9.710444 9.567294 10.531731 10.449057 0.000000 4.078197 10.874412 2.632286 3.339395 6.271551 2.077438 3.275937 3.970315 2.144803 3.956485 1.089997 4.329009 2.739498 5.054714 3.556982 3.354025 4.629853 4.474345 5.008287 2.731914 4.138775 7.147759 7.742586 7.762958 8.840402 8.863982 9.335691 4.185385 0.000000 2.738871 11.547163 3.351422 2.722867 6.335443 2.064728 2.561988 4.223955 2.180014 4.318549 1.086778 4.083457 2.787032 5.658920 3.004787 3.960208 4.247689 4.980407 5.090028 3.328644 3.798300 7.439625 8.020676 8.224602 9.266851 9.449120 9.899713 4.530318 1.773029 0.000000 4.778081 11.704886 3.247073 2.052772 7.723632 4.255641 4.309561 5.061441 3.197294 2.201828 4.282817 1.089054 4.122398 3.135946 4.758969 4.910867 5.905431 6.037544 6.458507 4.722698 4.779486 8.420491 8.197398 9.606761 9.222844 10.502707 10.311747 2.411674 5.149839 4.707909 0.000000 4.217742 9.932004 2.807978 2.087838 6.111421 4.709262 5.144330 5.997719 2.714427 2.178776 4.185646 1.096822 2.990529 2.682837 3.647542 3.510535 4.559645 4.458493 4.900693 5.283449 5.865956 6.704129 6.417623 7.914175 7.432269 8.764304 8.533145 3.057859 4.843245 4.616618 1.791172 0.000000 6.943879 10.646720 3.378438 4.168254 8.159028 5.619465 6.228494 5.976630 4.377004 2.145202 5.605457 2.866508 5.048655 1.094261 6.165076 5.003529 7.040739 6.042720 6.980594 5.460142 6.383490 8.393579 7.929724 9.419283 8.578476 9.979954 9.578920 2.498224 5.999497 6.439669 3.072118 2.960309 0.000000 6.100282 8.998597 2.701595 3.835012 6.503095 5.453348 6.304684 6.358222 3.625702 2.158113 5.000857 2.802511 3.819083 1.093138 4.965883 3.445779 5.640920 4.351372 5.373370 5.502878 6.750705 6.665063 6.248278 7.653924 6.914184 8.214738 7.864642 3.071195 5.212190 5.801742 3.533444 2.490747 1.777609 0.000000 7.038957 10.162839 2.700300 4.400388 7.819558 5.116624 6.039978 5.469987 4.044768 2.155813 5.050056 3.502394 4.693985 1.092762 6.020012 4.374943 6.867999 5.468289 6.626045 4.732338 6.169135 7.995046 7.720100 8.825523 8.319944 9.363125 9.114185 2.496461 5.137683 6.037449 4.075259 3.716080 1.770175 1.778187 0.000000 4.913019 7.957244 2.307066 3.813858 4.569548 4.680899 5.840315 6.219788 2.697612 3.305791 3.658519 3.830342 2.134754 3.385534 3.363943 1.081240 3.848770 2.135526 3.372983 4.985910 6.597988 4.907433 5.079332 5.653027 5.950184 6.454013 6.567888 4.201919 3.383462 4.352814 4.910091 3.632908 4.430782 2.872616 3.516422 0.000000 2.797800 8.379761 5.841095 5.074689 2.543987 6.636719 7.126064 8.794214 4.749474 6.590564 5.271584 5.814235 3.424514 7.237739 2.156946 3.849695 1.082194 3.392417 2.143998 7.751352 8.395201 3.896677 4.557221 4.889118 5.938625 6.199374 6.621489 7.456012 5.444958 4.817593 6.580600 5.319037 7.959497 6.617090 7.893931 4.930920 0.000000 5.627302 5.709071 4.699970 5.660054 2.722486 6.821168 7.910869 8.567518 4.686886 5.565301 5.556568 5.724813 3.420120 5.416660 3.860963 2.149237 3.401870 1.082100 2.158199 7.299862 8.831770 2.602707 2.926834 3.241463 3.748804 4.005647 4.200967 6.557865 5.191441 5.919409 6.778447 5.156620 6.326486 4.563236 5.612023 2.459238 4.291438 0.000000 6.226902 12.366260 2.858039 4.182361 8.525503 2.131215 3.236094 2.154377 3.439538 3.588556 2.841989 4.607075 4.667603 4.536994 5.804847 5.039109 6.980609 6.350422 7.209772 1.078130 3.159556 9.189883 9.541032 9.814668 10.470024 10.726916 11.014870 3.163657 2.689290 3.803926 5.140090 5.442865 5.289630 5.189461 4.243342 4.523600 7.880603 6.848581 0.000000 6.564074 15.486925 5.460321 4.835460 10.747783 3.135982 2.101220 2.155259 5.227517 5.435813 4.480226 5.500781 6.670078 6.801929 7.226966 7.714620 8.604553 9.025644 9.413224 3.144054 1.079519 11.731781 12.040098 12.606374 13.188638 13.714114 13.966439 4.658399 5.174870 4.651760 5.280759 6.565424 7.059982 7.592423 7.011109 7.619609 9.167045 9.840535 4.173367 0.000000 6.223467 4.885435 6.628978 6.747896 2.650907 8.799105 9.598223 10.628569 6.361892 6.992707 7.534506 6.574046 5.007086 6.718933 4.806676 4.292243 3.895445 3.239071 2.971160 9.494266 10.625068 2.149172 1.083456 3.401085 2.155430 3.882415 3.388999 8.084958 7.537322 7.662151 7.393498 5.618381 7.274113 5.680305 7.278292 4.882108 4.242343 3.139060 9.264856 11.502362 0.000000 7.246807 4.889546 7.985137 8.539116 2.599695 9.467300 10.455627 11.431582 7.587941 9.001976 8.053333 8.930260 6.129227 9.026708 5.821326 5.300808 4.675150 3.997803 3.590401 10.138681 11.541804 2.143256 3.399552 1.083215 3.881258 2.159424 3.389601 9.962492 7.569171 8.030442 9.946890 8.331678 9.925595 8.169829 9.231836 5.887552 4.848580 3.640318 9.752017 12.524243 4.284948 0.000000 8.671313 2.868345 8.365929 8.884502 4.562916 10.807002 11.726663 12.478161 8.401921 8.658313 9.594383 8.499115 7.132343 8.015908 7.158784 6.129315 6.264093 5.043740 5.126177 11.314314 12.652937 3.389835 2.152297 3.880870 1.082712 3.409327 2.155266 9.738856 9.456091 9.863077 9.307978 7.531144 8.490826 6.925688 8.379558 6.406436 6.628581 4.436652 10.915335 13.571655 2.490591 4.963960 0.000000 9.440986 2.870833 9.489120 10.323162 4.536790 11.368297 12.448991 13.180530 9.375888 10.362953 10.016782 10.442741 7.970589 10.044257 7.884695 6.883865 6.783403 5.570505 5.515080 11.871425 13.443417 3.388948 3.881707 2.154065 3.410118 1.082666 2.154292 11.359854 9.490363 10.160616 11.455890 9.738368 10.864276 9.094532 10.137221 7.213480 7.037222 4.813378 11.342825 14.459558 4.965076 2.495634 4.301308 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3838556 0.0641816 0.0596071 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.4179304037 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0509186471 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.9047845038 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512055209 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.9489874638 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513846853 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.4932903694 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512652473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.4206004863 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512445092 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.7393863331 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512079873 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.6999078213 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512096190 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.1623255533 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511849936 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.0372660789 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511374020 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.8045627591 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511373726 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.6705359409 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511280566 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.5839755146 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511138285 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.7271206909 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511155143 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.8253394593 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511072075 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.6687275662 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511111227 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.8955507119 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511043826 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.9311463823 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511042244 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.7557856050 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511086889 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.0450073116 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511066650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4304860221 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511578777 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.0410991330 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511253763 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.8170567446 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511118810 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.7668633210 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511092524 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.0169135446 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511599739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.6150353678 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0510724300 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4013093218 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511011921 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2672.8689396175 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511071685 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4700439884 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511312469 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4774968583 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511330289 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5518395414 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511378650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6703283258 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511877770 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4860663663 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511331036 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5399879953 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511375772 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.9205765477 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0515971307 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2677.8041286885 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0513642828 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5754585568 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511391458 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2674.3810195506 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511713469 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.5189202703 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511338016 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6389474715 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511482072 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.6108972882 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511440223 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4669769356 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511410776 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4531366905 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511366502 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4145024820 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511355027 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4718980661 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511348708 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4251586153 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511352767 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.34D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.74D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 714 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37923021293 -2044.63049935264 -0.251269139709 -2044.93433699411 -0.303837641471 -2044.95638978539 -0.022052791282 -2044.96819182166 -0.011802036276 -2044.96859873156 -0.000406909898 -2044.96866026385 -0.000061532291 -2044.96866321692 -0.000002953070 -2044.96866348170 -0.000000264783 -2044.96866352542 -0.000000043717 -2044.96866352776 -0.000000002337 -2044.96866352830 -0.000000000545 -2044.96866352843 -0.000000000124 -2044.96866352826 0.000000000165 -2044.96866352836 -0.000000000096 -2044.96866353 15 2.039021601761e+03 -1.020842443675e+04 3.424350602780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. -1.92368430e+00 1.06232304e+00 -7.16849174e-03 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 17 17 8 8 8 7 7 7 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 0.008901656 0.002633880 -0.013248513 -0.010993066 -0.008098181 0.007113964 -0.002500906 0.006235119 0.014278945 0.010353003 0.000658088 -0.011313134 -0.003658463 0.005796992 -0.010597918 -0.012028186 0.000332976 0.003592101 0.003052773 -0.000029359 -0.018689205 0.012002628 0.000945182 0.009649721 -0.009810186 0.009790739 -0.003057380 0.004883658 -0.010204735 0.003448821 -0.005990407 0.005126240 -0.002769575 0.002798207 -0.013251469 0.000824258 -0.000910702 0.000103595 0.000641238 -0.002819539 -0.003092325 0.002376973 -0.004652728 -0.000897975 0.004119304 -0.000243841 0.000047662 0.005378011 -0.001771194 0.000229430 -0.004289462 -0.002165442 0.000387852 0.004993587 0.007538155 -0.000290098 0.001468085 -0.010243190 0.000794394 0.013110423 0.017531882 0.001223819 -0.004846978 -0.005226657 -0.003250007 0.004369452 0.003873383 -0.003464720 -0.000655862 -0.001797798 0.003940686 -0.001989622 0.001939748 -0.004429584 0.001440759 -0.004433470 0.002861933 0.000259850 0.005554991 0.004046644 -0.003615318 0.000391054 0.001596366 -0.000494529 -0.000274722 -0.001609013 0.001454740 0.000380189 -0.001393325 -0.000572064 0.000838701 0.000960741 -0.000428417 -0.001484445 0.001586689 -0.000166574 0.001630479 -0.001920154 -0.000311017 -0.000962546 0.001205256 -0.001334520 0.000209815 0.001745309 0.001605013 0.002032637 -0.000186345 0.000236529 -0.000832470 -0.000225569 -0.000008524 -0.001269925 -0.000366197 -0.000980576 -0.000743210 -0.000506030 -0.000428985 0.000442824 -0.000115811 -0.000362539 0.000820256 0.001447197 -0.000577047 0.001248206 0.000876926 -0.000557302 -0.000467755 -0.001178752 0.000480685 -0.001143394 -0.000064064 0.000452602 0.018689205 0.005205787 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97326614163 -2044.97430604242 -0.001039900791 -2044.97430951973 -0.000003477312 -2044.97431381224 -0.000004292508 -2044.97431410562 -0.000000293387 -2044.97431416601 -0.000000060390 -2044.97431416865 -0.000000002638 -2044.97431416942 -0.000000000769 -2044.97431416943 -0.000000000012 -2044.97431416957 -0.000000000140 -2044.97431416943 0.000000000143 -2044.97431417 11 2.038183921825e+03 -1.015457308587e+04 3.398044779220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT308416.300S Tue Jul 6 21:18:33 2021 -1.92803095e+00 1.14655766e+00 1.49161730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9743142 5.434E-9 2.247E-6 -18.0413986,14.3930371,3.6483616,-21.7828558,1.5214922,-0.6165568 C01 [X(C19H17Cl2N3O3)] -1.6620046 -1.2011743 0.9214489 0.000002788 -0.000003513 -0.000000531 -0.000002859 0.000006510 -0.000000773 0.000000520 0.000000286 -0.000002323 -0.000003285 -0.000003573 0.000003144 0.000002950 0.000003024 -0.000001889 -0.000000347 -0.000004395 0.000004874 0.000003894 -0.000004602 -0.000002322 0.000003021 -0.000001523 -0.000000062 0.000003614 -0.000002633 0.000001785 -0.000000846 0.000000089 0.000001302 0.000001467 0.000001272 -0.000001621 -0.000001855 -0.000001536 0.000001484 -0.000000724 -0.000000845 0.000000078 -0.000001928 0.000000523 0.000001840 -0.000000067 -0.000002725 -0.000000741 0.000001188 0.000000875 -0.000000741 0.000002427 -0.000000296 -0.000001032 -0.000000427 0.000000571 -0.000001477 -0.000001503 -0.000001455 -0.000000945 -0.000000879 -0.000002017 -0.000003097 0.000001911 -0.000003554 0.000000536 -0.000001850 0.000004117 0.000000682 -0.000002157 0.000000794 0.000001407 0.000001092 0.000002770 -0.000003536 -0.000001286 0.000002790 0.000000184 -0.000001370 0.000004678 -0.000001588 -0.000000311 0.000005268 -0.000000718 -0.000000953 -0.000001130 0.000001983 0.000001472 -0.000001032 -0.000001074 0.000002793 -0.000002518 -0.000000906 -0.000000353 -0.000003543 0.000003367 -0.000001238 -0.000001907 0.000002144 -0.000002846 -0.000000950 0.000003067 -0.000002156 0.000000421 0.000001863 -0.000001847 0.000000659 0.000001974 -0.000000180 0.000001060 -0.000000448 0.000001446 -0.000001516 -0.000001160 -0.000000894 0.000002255 -0.000000716 0.000001182 -0.000001709 -0.000000407 0.000001853 -0.000004987 0.000000389 -0.000000946 0.000002013 -0.000000212 0.000002031 0.000003278 -0.000002361 -0.000002458 0.000003735 0.000001289 -0.000000085 0.000004971 -0.000002711 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES15 PAULAPLA Optimization difenoconazole_RR CONF108 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF108 octanol Redundant internal coordinates found in file. (old form). 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF108/opt-b3lyp-pople.chk" Berny optimization. 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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7688 1.7666 1.4245 1.4534 1.4157 1.4342 1.3772 1.3912 1.3604 1.4515 1.3456 1.3207 1.3253 1.3624 1.5396 1.5369 1.5235 1.5128 1.095 1.09 1.0868 1.0891 1.0968 1.4033 1.398 1.0943 1.0931 1.0928 1.3892 1.3906 1.0812 1.3928 1.0822 1.3921 1.0821 1.0781 1.0795 1.3924 1.3892 1.3917 1.0835 1.394 1.0832 1.3926 1.0827 1.3907 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.4324 106.0783 119.3193 121.8253 109.5265 128.4731 102.7559 102.8834 106.1148 108.0408 110.0424 109.6771 111.9699 110.8178 102.0509 110.2061 107.4739 115.5721 110.0366 110.8996 111.7687 108.8208 108.0049 108.0828 111.0333 109.08 102.6384 108.106 110.4462 113.8367 111.4673 110.055 123.7892 119.6102 116.5983 109.6962 110.7885 110.6275 108.713 108.0745 108.8747 122.1405 115.8042 122.0544 122.7014 118.3062 118.9922 119.4084 121.0628 119.5286 118.8496 120.2124 120.938 115.8299 123.7555 120.3787 110.2021 122.7328 127.0651 114.6302 121.8697 123.4991 120.4029 118.2123 121.2929 119.4451 119.9503 120.6045 119.5074 119.6852 120.8073 119.0696 120.3656 120.5631 119.0185 120.3411 120.6399 119.1023 119.2332 121.6645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -8.3315 -125.8939 112.9957 -14.2107 -137.5017 101.5426 29.2597 145.7259 -90.8209 -37.5835 -158.1846 81.3551 161.6354 -20.544 -66.0561 117.3839 -175.9885 -0.4161 94.6744 -146.0367 -27.7482 -79.9931 39.2958 157.5843 0.454 -179.5457 175.648 -4.3517 0.2547 -179.3918 -0.2759 179.7237 0.0052 179.6451 58.6456 -61.0784 179.3194 -56.5995 -176.3235 64.0743 179.2729 59.5489 -60.0533 -169.4695 11.1071 -51.71 128.8666 71.0985 -108.325 31.044 147.6121 -87.1766 150.6275 -92.8043 32.4069 -82.8269 33.7413 158.9525 -179.6359 60.3379 -60.5016 65.3557 -54.6705 -175.51 -60.7519 179.2219 58.3824 -0.1375 179.4934 179.3019 -1.0671 -179.8521 0.0187 0.6837 -179.4454 -179.7314 0.411 0.6157 -179.2419 0.1462 -179.8615 -179.7239 0.2685 178.1679 0.2683 -1.9723 -179.8719 -178.3633 -0.6373 1.6443 179.3703 -176.8889 3.1808 -0.4364 179.6332 176.6374 -3.3335 0.1094 -179.8614 0.3561 179.8873 -179.714 -0.1829 0.2888 -179.9598 -179.7407 0.0107 179.9367 0.0429 0.4065 -179.4872 179.7386 -0.3678 -0.0121 179.8815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00088 0.00107 0.00268 0.00369 0.00428 0.00679 0.00769 0.00805 0.01095 0.01402 0.01614 0.01725 0.01739 0.01831 0.01837 0.02098 0.02134 0.02314 0.02318 0.02447 0.02538 0.02593 0.02733 0.02821 0.02950 0.02985 0.03060 0.03518 0.03629 0.03635 0.04199 0.04211 0.04449 0.04518 0.04655 0.05235 0.05249 0.05770 0.06048 0.07061 0.07308 0.08362 0.08618 0.09070 0.10238 0.10369 0.10797 0.10802 0.11093 0.11189 0.11358 0.11559 0.11578 0.11627 0.11675 0.12099 0.12305 0.12387 0.14717 0.14828 0.15388 0.15410 0.16019 0.17370 0.17445 0.17698 0.18143 0.19107 0.19278 0.19570 0.20696 0.20704 0.21206 0.21941 0.22318 0.23270 0.23486 0.24065 0.24327 0.24994 0.25059 0.25486 0.27879 0.28911 0.29184 0.29671 0.30151 0.30336 0.31574 0.32784 0.33141 0.33407 0.33478 0.33764 0.34198 0.34336 0.34459 0.34809 0.35218 0.35867 0.35932 0.36025 0.36125 0.36195 0.36307 0.36403 0.36512 0.36874 0.37302 0.38296 0.38377 0.40313 0.40432 0.41108 0.42788 0.44061 0.44327 0.46225 0.46542 0.46737 0.48117 0.49728 0.50891 0.51040 0.51572 0.55424 Angle between quadratic step and forces= 74.68 degrees. 1 2 0.00014607 0.00000001 0.00000000 0.00000000 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 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 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 3.34246 3.33846 2.69196 2.74656 2.67529 2.71029 2.60254 2.62899 2.57081 2.74293 2.54291 2.49576 2.50453 2.57465 2.90940 2.90426 2.87895 2.85881 2.06929 2.05980 2.05371 2.05801 2.07269 2.65178 2.64192 2.06785 2.06573 2.06502 2.62519 2.62790 2.04325 2.63198 2.04505 2.63071 2.04487 2.03737 2.03999 2.63123 2.62514 2.62986 2.04744 2.63419 2.04698 2.63173 2.04603 2.62807 2.04594 1.90996 1.85142 2.08251 2.12625 1.91160 2.24228 1.79343 1.79565 1.85205 1.88567 1.92060 1.91423 1.95424 1.93414 1.78112 1.92346 1.87577 2.01711 1.92050 1.93556 1.95073 1.89928 1.88504 1.88640 1.93790 1.90380 1.79138 1.88681 1.92765 1.98682 1.94547 1.92082 2.16053 2.08759 2.03502 1.91456 1.93362 1.93081 1.89740 1.88626 1.90022 2.13175 2.02116 2.13025 2.14154 2.06483 2.07681 2.08407 2.11295 2.08617 2.07432 2.09810 2.11077 2.02161 2.15994 2.10100 1.92339 2.14209 2.21770 2.00068 2.12703 2.15547 2.10143 2.06319 2.11696 2.08471 2.09353 2.10495 2.08580 2.08890 2.10849 2.07816 2.10078 2.10422 2.07726 2.10035 2.10556 2.07873 2.08101 2.12345 -0.14541 -2.19726 1.97215 -0.24802 -2.39986 1.77225 0.51068 2.54340 -1.58512 -0.65596 -2.76084 1.41991 2.82107 -0.35856 -1.15290 2.04874 -3.07158 -0.00726 1.65238 -2.54882 -0.48430 -1.39614 0.68584 2.75036 0.00792 -3.13366 3.06564 -0.07595 0.00445 -3.13098 -0.00482 3.13677 0.00009 3.13540 1.02356 -1.06602 3.12971 -0.98785 -3.07742 1.11831 3.12890 1.03932 -1.04813 -2.95780 0.19385 -0.90251 2.24915 1.24090 -1.89063 0.54182 2.57632 -1.52152 2.62895 -1.61974 0.56561 -1.44560 0.58890 2.77424 -3.13524 1.05309 -1.05595 1.14067 -0.95418 -3.06323 -1.06032 3.12801 1.01897 -0.00240 3.13275 3.12941 -0.01863 -3.13901 0.00033 0.01193 -3.13191 -3.13691 0.00717 0.01075 -3.12836 0.00255 -3.13917 -3.13677 0.00469 3.10962 0.00468 -0.03442 -3.13936 -3.11303 -0.01112 0.02870 3.13060 -3.08729 0.05551 -0.00762 3.13519 3.08290 -0.05818 0.00191 -3.13917 0.00622 3.13962 -3.13660 -0.00319 0.00504 -3.14089 -3.13707 0.00019 3.14049 0.00075 0.00710 -3.13264 3.13703 -0.00642 -0.00021 3.13952 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00015 0.00015 0.00015 -0.00013 -0.00012 -0.00013 -0.00011 -0.00011 -0.00011 0.00003 0.00004 0.00003 0.00003 0.00001 0.00006 0.00007 -0.00008 0.00000 0.00007 0.00006 0.00007 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00008 0.00010 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 0.00002 0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00015 0.00015 0.00015 -0.00013 -0.00012 -0.00013 -0.00011 -0.00011 -0.00011 0.00003 0.00004 0.00003 0.00003 0.00001 0.00006 0.00007 -0.00008 0.00000 0.00007 0.00006 0.00007 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00008 0.00010 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 0.00002 0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 3.34247 3.33846 2.69195 2.74655 2.67529 2.71029 2.60254 2.62899 2.57082 2.74293 2.54290 2.49576 2.50454 2.57465 2.90940 2.90427 2.87894 2.85881 2.06929 2.05980 2.05371 2.05802 2.07269 2.65178 2.64191 2.06786 2.06573 2.06502 2.62519 2.62790 2.04325 2.63198 2.04505 2.63071 2.04487 2.03737 2.04000 2.63123 2.62513 2.62986 2.04744 2.63419 2.04698 2.63173 2.04603 2.62807 2.04594 1.90996 1.85143 2.08251 2.12625 1.91160 2.24229 1.79343 1.79565 1.85206 1.88567 1.92060 1.91423 1.95424 1.93413 1.78112 1.92346 1.87578 2.01711 1.92050 1.93557 1.95072 1.89928 1.88504 1.88640 1.93790 1.90381 1.79137 1.88681 1.92765 1.98682 1.94548 1.92082 2.16053 2.08759 2.03502 1.91456 1.93362 1.93082 1.89740 1.88626 1.90023 2.13175 2.02117 2.13025 2.14154 2.06483 2.07681 2.08407 2.11295 2.08617 2.07432 2.09810 2.11076 2.02161 2.15994 2.10100 1.92339 2.14209 2.21770 2.00068 2.12703 2.15547 2.10143 2.06319 2.11696 2.08471 2.09352 2.10495 2.08580 2.08890 2.10849 2.07815 2.10078 2.10423 2.07726 2.10035 2.10556 2.07873 2.08101 2.12345 -0.14526 -2.19712 1.97230 -0.24815 -2.39998 1.77212 0.51057 2.54329 -1.58524 -0.65592 -2.76080 1.41995 2.82110 -0.35855 -1.15283 2.04880 -3.07165 -0.00726 1.65245 -2.54876 -0.48423 -1.39617 0.68581 2.75034 0.00792 -3.13364 3.06572 -0.07585 0.00444 -3.13098 -0.00482 3.13675 0.00009 3.13540 1.02354 -1.06604 3.12969 -0.98788 -3.07745 1.11827 3.12888 1.03930 -1.04816 -2.95779 0.19388 -0.90249 2.24917 1.24092 -1.89060 0.54187 2.57637 -1.52147 2.62899 -1.61970 0.56565 -1.44555 0.58894 2.77429 -3.13530 1.05304 -1.05601 1.14062 -0.95422 -3.06327 -1.06037 3.12797 1.01892 -0.00238 3.13278 3.12941 -0.01861 -3.13904 0.00031 0.01192 -3.13192 -3.13690 0.00717 0.01074 -3.12838 0.00255 -3.13916 -3.13678 0.00469 3.10959 0.00467 -0.03444 -3.13936 -3.11299 -0.01111 0.02872 3.13060 -3.08730 0.05551 -0.00763 3.13518 3.08290 -0.05820 0.00191 -3.13919 0.00623 3.13964 -3.13659 -0.00318 0.00505 -3.14088 -3.13704 0.00021 3.14047 0.00074 0.00708 -3.13265 3.13704 -0.00642 -0.00020 3.13952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000872 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.425158e-10 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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7688 1.7666 1.4245 1.4534 1.4157 1.4342 1.3772 1.3912 1.3604 1.4515 1.3456 1.3207 1.3253 1.3624 1.5396 1.5369 1.5235 1.5128 1.095 1.09 1.0868 1.0891 1.0968 1.4033 1.398 1.0943 1.0931 1.0928 1.3892 1.3906 1.0812 1.3928 1.0822 1.3921 1.0821 1.0781 1.0795 1.3924 1.3892 1.3917 1.0835 1.394 1.0832 1.3926 1.0827 1.3907 1.0827 -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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.4324 106.0783 119.3193 121.8253 109.5265 128.4731 102.7559 102.8834 106.1148 108.0408 110.0424 109.6771 111.9699 110.8178 102.0509 110.2061 107.4739 115.5721 110.0366 110.8996 111.7687 108.8208 108.0049 108.0828 111.0333 109.08 102.6384 108.106 110.4462 113.8367 111.4673 110.055 123.7892 119.6102 116.5983 109.6962 110.7885 110.6275 108.713 108.0745 108.8747 122.1405 115.8042 122.0544 122.7014 118.3062 118.9922 119.4084 121.0628 119.5286 118.8496 120.2124 120.938 115.8299 123.7555 120.3787 110.2021 122.7328 127.0651 114.6302 121.8697 123.4991 120.4029 118.2123 121.2929 119.4451 119.9503 120.6045 119.5074 119.6852 120.8073 119.0696 120.3656 120.5631 119.0185 120.3411 120.6399 119.1023 119.2332 121.6645 -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 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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -8.3315 -125.8939 112.9957 -14.2107 -137.5017 101.5426 29.2597 145.7259 -90.8209 -37.5835 -158.1846 81.3551 161.6354 -20.544 -66.0561 117.3839 -175.9885 -0.4161 94.6744 -146.0367 -27.7482 -79.9931 39.2958 157.5843 0.454 -179.5457 175.648 -4.3517 0.2547 -179.3918 -0.2759 179.7237 0.0052 179.6451 58.6456 -61.0784 179.3194 -56.5995 -176.3235 64.0743 179.2729 59.5489 -60.0533 -169.4695 11.1071 -51.71 128.8666 71.0985 -108.325 31.044 147.6121 -87.1766 150.6275 -92.8043 32.4069 -82.8269 33.7413 158.9525 -179.6359 60.3379 -60.5016 65.3557 -54.6705 -175.51 -60.7519 179.2219 58.3824 -0.1375 179.4934 179.3019 -1.0671 -179.8521 0.0187 0.6837 -179.4454 -179.7314 0.411 0.6157 -179.2419 0.1462 -179.8615 -179.7239 0.2685 178.1679 0.2683 -1.9723 -179.8719 -178.3633 -0.6373 1.6443 179.3703 -176.8889 3.1808 -0.4364 179.6332 176.6374 -3.3335 0.1094 -179.8614 0.3561 179.8873 -179.714 -0.1829 0.2888 -179.9598 -179.7407 0.0107 179.9367 0.0429 0.4065 -179.4872 179.7386 -0.3678 -0.0121 -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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4251586153 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511352767 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.661331 0.000000 4.603216 10.175035 0.000000 3.075520 11.040783 2.270024 0.000000 5.018232 5.909185 6.347217 6.406707 0.000000 4.498703 12.517247 2.845573 2.853345 7.865025 0.000000 4.624754 13.583518 3.899532 3.163832 8.682935 1.360413 0.000000 6.576581 14.175134 4.126566 4.447995 9.918780 2.190677 2.258388 0.000000 3.206531 10.289953 1.424524 1.415703 5.729307 2.476831 3.340145 4.337684 0.000000 5.198215 10.710626 1.453415 2.309574 7.175520 3.540168 4.246887 4.330315 2.349325 0.000000 3.434494 11.258581 2.399589 2.417097 6.439643 1.451495 2.457668 3.602998 1.539586 3.473023 0.000000 4.237129 10.791157 2.314732 1.434225 6.787894 3.821338 4.185057 4.952809 2.277252 1.523477 3.568992 0.000000 2.781814 8.974914 2.427314 2.448298 4.192586 3.826107 4.680042 5.808583 1.536869 3.381928 2.532615 3.112697 0.000000 6.319106 10.040011 2.433090 3.653871 7.357569 4.939438 5.731122 5.532995 3.554501 1.512819 4.775671 2.568905 4.170028 0.000000 1.768754 9.047623 3.753748 3.048151 3.627041 4.588927 5.182639 6.704931 2.594201 4.556648 3.247881 3.904797 1.403261 5.390557 0.000000 4.046225 7.793989 2.729801 3.578600 3.685441 4.749370 5.791785 6.552786 2.537662 3.723746 3.513932 3.830687 1.398042 4.031815 2.383359 0.000000 2.682819 8.042065 4.857745 4.367605 2.346917 5.911190 6.546531 8.036522 3.872578 5.665453 4.516939 5.039834 2.442986 6.262580 1.389192 2.767535 0.000000 4.545315 6.581028 4.112402 4.764179 2.442391 6.040202 7.047260 7.910008 3.839589 5.017205 4.716580 4.989476 2.447254 5.130131 2.778952 1.390623 2.416378 0.000000 3.994334 6.733829 4.994594 5.072857 1.377206 6.527795 7.363578 8.563389 4.354088 5.850536 5.120142 5.492047 2.817970 6.145055 2.402050 2.395829 1.392784 1.392110 0.000000 5.776213 12.922236 3.050113 3.744011 8.710516 1.345649 2.210260 1.325342 3.287606 3.609957 2.519518 4.339120 4.675150 4.813612 5.657322 5.326687 6.935696 6.666633 7.366573 0.000000 5.920492 14.493118 4.478910 4.090237 9.838041 2.094845 1.320697 1.362445 4.286649 4.616501 3.491931 4.812135 5.739360 6.000622 6.393456 6.724111 7.764478 8.044646 8.494682 2.101907 0.000000 6.285709 4.519441 6.944988 7.297277 1.391199 8.787581 9.701369 10.739235 6.573243 7.703941 7.397482 7.465461 5.072406 7.619031 4.774788 4.243259 3.610134 2.863862 2.389255 9.498689 10.786289 0.000000 6.755605 4.023789 7.058899 7.396550 2.415536 9.198622 10.086805 11.049794 6.832173 7.580817 7.884063 7.308042 5.414476 7.285549 5.244468 4.535703 4.216431 3.286322 3.063959 9.853440 11.117081 1.392387 0.000000 7.312195 4.025401 7.815528 8.381014 2.385884 9.569327 10.560625 11.497088 7.509616 8.700230 8.171805 8.609018 6.034737 8.583552 5.799385 5.106305 4.645343 3.731903 3.421036 10.212968 11.625328 1.389162 2.424430 0.000000 8.124762 2.730147 8.023092 8.565460 3.680219 10.324597 11.273544 12.081339 7.968669 8.486785 9.047766 8.343681 6.612643 7.984237 6.574880 5.591377 5.588005 4.375823 4.374687 10.873529 12.245407 2.404289 1.391663 2.798188 0.000000 8.597342 2.730350 8.703555 9.435244 3.662717 10.662526 11.705567 12.498676 8.563132 9.507806 9.305488 9.511209 7.135408 9.192264 7.030263 6.069929 5.922021 4.725503 4.635875 11.207153 12.715187 2.404247 2.799057 1.393954 2.430425 0.000000 8.934373 1.766635 8.779410 9.498609 4.142704 10.990132 12.014135 12.753182 8.748776 9.393713 9.682715 9.374364 7.366963 8.902785 7.342971 6.260270 6.295207 4.973259 4.999263 11.495502 12.984190 2.752808 2.399902 2.399582 1.392649 1.390717 0.000000 5.770963 11.750647 2.065735 2.748139 8.177272 3.270932 3.828586 3.526898 2.923587 1.095020 3.656207 2.159444 4.216623 2.160923 5.358231 4.666379 6.560958 6.006804 6.830395 3.068166 3.907412 8.747146 8.664479 9.710444 9.567294 10.531731 10.449057 0.000000 4.078197 10.874412 2.632286 3.339395 6.271551 2.077438 3.275937 3.970315 2.144803 3.956485 1.089997 4.329009 2.739498 5.054714 3.556982 3.354025 4.629853 4.474345 5.008287 2.731914 4.138775 7.147759 7.742586 7.762958 8.840402 8.863982 9.335691 4.185385 0.000000 2.738871 11.547163 3.351422 2.722867 6.335443 2.064728 2.561988 4.223955 2.180014 4.318549 1.086778 4.083457 2.787032 5.658920 3.004787 3.960208 4.247689 4.980407 5.090028 3.328644 3.798300 7.439625 8.020676 8.224602 9.266851 9.449120 9.899713 4.530318 1.773029 0.000000 4.778081 11.704886 3.247073 2.052772 7.723632 4.255641 4.309561 5.061441 3.197294 2.201828 4.282817 1.089054 4.122398 3.135946 4.758969 4.910867 5.905431 6.037544 6.458507 4.722698 4.779486 8.420491 8.197398 9.606761 9.222844 10.502707 10.311747 2.411674 5.149839 4.707909 0.000000 4.217742 9.932004 2.807978 2.087838 6.111421 4.709262 5.144330 5.997719 2.714427 2.178776 4.185646 1.096822 2.990529 2.682837 3.647542 3.510535 4.559645 4.458493 4.900693 5.283449 5.865956 6.704129 6.417623 7.914175 7.432269 8.764304 8.533145 3.057859 4.843245 4.616618 1.791172 0.000000 6.943879 10.646720 3.378438 4.168254 8.159028 5.619465 6.228494 5.976630 4.377004 2.145202 5.605457 2.866508 5.048655 1.094261 6.165076 5.003529 7.040739 6.042720 6.980594 5.460142 6.383490 8.393579 7.929724 9.419283 8.578476 9.979954 9.578920 2.498224 5.999497 6.439669 3.072118 2.960309 0.000000 6.100282 8.998597 2.701595 3.835012 6.503095 5.453348 6.304684 6.358222 3.625702 2.158113 5.000857 2.802511 3.819083 1.093138 4.965883 3.445779 5.640920 4.351372 5.373370 5.502878 6.750705 6.665063 6.248278 7.653924 6.914184 8.214738 7.864642 3.071195 5.212190 5.801742 3.533444 2.490747 1.777609 0.000000 7.038957 10.162839 2.700300 4.400388 7.819558 5.116624 6.039978 5.469987 4.044768 2.155813 5.050056 3.502394 4.693985 1.092762 6.020012 4.374943 6.867999 5.468289 6.626045 4.732338 6.169135 7.995046 7.720100 8.825523 8.319944 9.363125 9.114185 2.496461 5.137683 6.037449 4.075259 3.716080 1.770175 1.778187 0.000000 4.913019 7.957244 2.307066 3.813858 4.569548 4.680899 5.840315 6.219788 2.697612 3.305791 3.658519 3.830342 2.134754 3.385534 3.363943 1.081240 3.848770 2.135526 3.372983 4.985910 6.597988 4.907433 5.079332 5.653027 5.950184 6.454013 6.567888 4.201919 3.383462 4.352814 4.910091 3.632908 4.430782 2.872616 3.516422 0.000000 2.797800 8.379761 5.841095 5.074689 2.543987 6.636719 7.126064 8.794214 4.749474 6.590564 5.271584 5.814235 3.424514 7.237739 2.156946 3.849695 1.082194 3.392417 2.143998 7.751352 8.395201 3.896677 4.557221 4.889118 5.938625 6.199374 6.621489 7.456012 5.444958 4.817593 6.580600 5.319037 7.959497 6.617090 7.893931 4.930920 0.000000 5.627302 5.709071 4.699970 5.660054 2.722486 6.821168 7.910869 8.567518 4.686886 5.565301 5.556568 5.724813 3.420120 5.416660 3.860963 2.149237 3.401870 1.082100 2.158199 7.299862 8.831770 2.602707 2.926834 3.241463 3.748804 4.005647 4.200967 6.557865 5.191441 5.919409 6.778447 5.156620 6.326486 4.563236 5.612023 2.459238 4.291438 0.000000 6.226902 12.366260 2.858039 4.182361 8.525503 2.131215 3.236094 2.154377 3.439538 3.588556 2.841989 4.607075 4.667603 4.536994 5.804847 5.039109 6.980609 6.350422 7.209772 1.078130 3.159556 9.189883 9.541032 9.814668 10.470024 10.726916 11.014870 3.163657 2.689290 3.803926 5.140090 5.442865 5.289630 5.189461 4.243342 4.523600 7.880603 6.848581 0.000000 6.564074 15.486925 5.460321 4.835460 10.747783 3.135982 2.101220 2.155259 5.227517 5.435813 4.480226 5.500781 6.670078 6.801929 7.226966 7.714620 8.604553 9.025644 9.413224 3.144054 1.079519 11.731781 12.040098 12.606374 13.188638 13.714114 13.966439 4.658399 5.174870 4.651760 5.280759 6.565424 7.059982 7.592423 7.011109 7.619609 9.167045 9.840535 4.173367 0.000000 6.223467 4.885435 6.628978 6.747896 2.650907 8.799105 9.598223 10.628569 6.361892 6.992707 7.534506 6.574046 5.007086 6.718933 4.806676 4.292243 3.895445 3.239071 2.971160 9.494266 10.625068 2.149172 1.083456 3.401085 2.155430 3.882415 3.388999 8.084958 7.537322 7.662151 7.393498 5.618381 7.274113 5.680305 7.278292 4.882108 4.242343 3.139060 9.264856 11.502362 0.000000 7.246807 4.889546 7.985137 8.539116 2.599695 9.467300 10.455627 11.431582 7.587941 9.001976 8.053333 8.930260 6.129227 9.026708 5.821326 5.300808 4.675150 3.997803 3.590401 10.138681 11.541804 2.143256 3.399552 1.083215 3.881258 2.159424 3.389601 9.962492 7.569171 8.030442 9.946890 8.331678 9.925595 8.169829 9.231836 5.887552 4.848580 3.640318 9.752017 12.524243 4.284948 0.000000 8.671313 2.868345 8.365929 8.884502 4.562916 10.807002 11.726663 12.478161 8.401921 8.658313 9.594383 8.499115 7.132343 8.015908 7.158784 6.129315 6.264093 5.043740 5.126177 11.314314 12.652937 3.389835 2.152297 3.880870 1.082712 3.409327 2.155266 9.738856 9.456091 9.863077 9.307978 7.531144 8.490826 6.925688 8.379558 6.406436 6.628581 4.436652 10.915335 13.571655 2.490591 4.963960 0.000000 9.440986 2.870833 9.489120 10.323162 4.536790 11.368297 12.448991 13.180530 9.375888 10.362953 10.016782 10.442741 7.970589 10.044257 7.884695 6.883865 6.783403 5.570505 5.515080 11.871425 13.443417 3.388948 3.881707 2.154065 3.410118 1.082666 2.154292 11.359854 9.490363 10.160616 11.455890 9.738368 10.864276 9.094532 10.137221 7.213480 7.037222 4.813378 11.342825 14.459558 4.965076 2.495634 4.301308 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3838556 0.0641816 0.0596071 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. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.34D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.74D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 714 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97431416968 -2044.97431417 1 2.038183922979e+03 -1.015457308809e+04 3.398044780287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13680 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.39D+02 7.70D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 6.07D+01 9.08D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.46D-01 5.04D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.15D-03 3.52D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.91D-06 2.01D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.55D-08 9.07D-06. 59 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.33D-11 2.61D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.94D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 848 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.622 -31.092 350.606 29.634 -9.447 290.095 481.092 -36.514 409.983 38.626 -17.850 341.625 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT84546.600S Tue Jul 6 22:46:43 2021 -1.92803115e+00 1.14655772e+00 1.49161766e-01 4.63622092e+02 -3.10915001e+01 3.50605521e+02 2.96344768e+01 -9.44723200e+00 2.90094883e+02 -11.3141 -0.0001 0.0013 0.0018 2.0258 5.6207 11.8406 20.3326 22.7031 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6768 20.2295 22.5244 29.1081 35.7041 44.6694 65.2587 79.1720 94.0543 119.9129 134.2717 160.1592 176.8040 184.3295 191.6547 230.9932 244.0219 255.6239 272.5120 299.2155 318.0307 338.6127 355.5078 387.4225 393.6901 407.0546 424.6885 426.4906 462.4206 469.5059 478.2960 517.2683 529.2177 584.6504 619.1324 630.9825 643.0436 647.2084 665.4430 677.1535 691.8264 699.3742 719.6470 735.6769 751.3967 804.3429 818.7656 824.4063 840.6479 849.6628 861.4976 873.9413 879.1282 894.6899 898.5852 916.7491 927.7210 945.2900 961.7645 962.4026 978.6195 980.3954 987.6121 1022.6936 1026.0110 1034.4540 1059.9851 1066.3447 1089.2312 1089.3403 1126.8584 1139.7181 1140.7286 1162.0439 1163.9399 1185.0228 1186.5409 1207.5417 1212.3011 1220.7347 1228.1029 1239.0666 1255.9690 1284.5252 1288.5171 1309.9082 1316.4458 1321.9625 1331.7985 1348.8890 1363.5587 1388.5291 1395.2601 1401.8032 1416.8363 1422.5758 1429.7025 1460.7879 1474.2496 1480.3942 1484.1735 1498.6146 1499.4506 1511.9049 1531.0566 1598.2164 1618.7505 1622.8580 1637.6500 3015.9155 3029.6737 3034.6667 3097.7670 3101.9681 3105.6188 3130.4928 3168.7450 3191.4758 3194.2376 3200.3922 3205.0785 3206.5109 3207.2427 3215.6487 3246.8720 3266.0066 7.2924 4.5961 7.0868 4.2998 7.5323 5.5694 7.2874 4.7243 4.8044 8.1995 3.3665 5.6375 6.1653 13.0728 7.6022 1.6231 1.8995 6.0101 8.4069 6.3732 7.0237 6.2654 3.4847 6.2814 3.2054 3.7922 4.6527 3.3865 3.1350 2.8995 4.7764 4.4021 4.1946 4.5581 3.5404 5.0927 4.5465 5.8939 6.1399 3.5644 3.7553 6.8942 4.8514 3.6536 4.0523 5.7895 5.2654 1.2533 1.4814 2.5383 1.8589 1.5047 1.6598 2.7770 1.4217 4.8973 2.4947 6.9065 1.4230 1.3881 1.6612 1.3545 3.2793 4.6159 3.6896 6.7798 2.8323 2.6622 2.9430 2.7274 1.3009 2.0060 2.3327 1.5678 1.7817 1.3288 2.3499 2.9776 2.2248 2.9076 1.8019 4.8012 1.3092 2.0619 1.7585 8.0592 1.6754 3.6205 2.1172 1.6506 1.1835 1.7807 1.9419 1.2795 1.5628 3.0797 3.0866 1.4513 1.0639 2.1542 1.0505 1.1423 2.4241 2.3698 3.7621 7.6083 6.0981 7.3135 6.4982 1.0700 1.0357 1.0840 1.1018 1.0629 1.1037 1.0987 1.1046 1.0899 1.0900 1.0898 1.0959 1.0930 1.0964 1.0933 1.0963 1.1002 0.0006 0.0011 0.0021 0.0021 0.0057 0.0065 0.0183 0.0174 0.0250 0.0695 0.0358 0.0852 0.1136 0.2617 0.1645 0.0510 0.0666 0.2314 0.3678 0.3362 0.4186 0.4233 0.2595 0.5555 0.2927 0.3702 0.4944 0.3629 0.3950 0.3766 0.6438 0.6940 0.6922 0.9180 0.7996 1.1946 1.1077 1.4546 1.6019 0.9630 1.0590 1.9868 1.4803 1.1650 1.3480 2.2069 2.0797 0.5019 0.6168 1.0797 0.8129 0.6771 0.7558 1.3097 0.6764 2.4250 1.2650 3.6361 0.7755 0.7575 0.9373 0.7671 1.8845 2.8445 2.2884 4.2745 1.8750 1.7836 2.0573 1.9069 0.9732 1.5352 1.7884 1.2474 1.4222 1.0994 1.9492 2.5581 1.9265 2.5529 1.6013 4.3430 1.2168 2.0045 1.7201 8.1474 1.7107 3.7278 2.2125 1.7695 1.2965 2.0228 2.2274 1.4813 1.8484 3.6721 3.7173 1.8247 1.3624 2.7815 1.3634 1.5115 3.2112 3.1916 5.1959 11.4500 9.4146 11.3484 10.2680 5.7340 5.6012 5.8815 6.2294 6.0260 6.2718 6.3437 6.5350 6.5407 6.5523 6.5768 6.6329 6.6210 6.6451 6.6606 6.8091 6.9143 0.6318 2.8645 0.9481 0.5979 0.4663 1.2840 0.3688 1.6569 0.1294 0.9892 3.8104 0.1843 0.3876 0.4474 0.5220 1.6185 0.9836 3.5953 2.4975 14.3440 2.4724 1.5081 0.5432 3.7859 14.1319 8.6927 9.8919 2.3589 6.7570 1.8574 11.8197 48.1524 26.5393 4.0855 9.5887 21.1526 15.0328 6.3375 40.5339 40.4022 21.1920 5.1112 3.3546 5.6953 17.2819 13.8195 28.7371 0.6351 47.5499 33.0282 90.2279 16.2911 43.4057 43.7916 13.6021 110.3853 92.3623 11.3003 6.1730 3.1091 22.5239 0.0857 97.8220 31.8301 75.6396 154.7203 106.1687 82.7166 71.9557 75.6219 19.7490 60.3448 46.0057 1.5327 9.9136 42.9861 164.3936 49.0617 31.9388 59.5870 148.4197 761.1144 1.7701 75.7462 4.5615 22.4075 2.4874 24.7042 13.3420 3.9323 2.7193 16.2422 13.7163 8.6884 17.3881 5.4519 5.2326 38.0850 10.0457 16.8780 8.6229 26.6510 363.3236 142.4279 109.0370 73.0003 97.4154 41.8547 136.6907 37.7437 23.5637 63.1366 29.5176 10.8035 40.7398 26.8742 0.1948 3.1536 0.8825 1.0483 0.0600 1.0714 0.2194 2.2564 1.4658 4.4365 -0.03 0.04 0.04 -0.03 -0.02 0.21 0.02 0.00 -0.07 -0.04 0.05 0.00 0.01 0.01 -0.20 0.06 -0.04 0.07 0.02 -0.04 0.13 0.08 -0.06 0.13 0.01 0.01 -0.03 -0.06 0.04 -0.06 0.05 -0.02 0.02 -0.09 0.06 -0.04 0.01 0.01 -0.07 -0.10 0.02 -0.13 -0.00 0.02 -0.05 0.03 -0.00 -0.13 -0.00 0.02 -0.09 0.03 -0.00 -0.17 0.01 0.01 -0.15 0.09 -0.05 0.08 0.04 -0.05 0.16 0.01 0.01 -0.10 0.12 0.04 -0.10 -0.11 -0.03 -0.01 0.11 0.03 -0.01 -0.12 -0.04 0.09 -0.01 -0.01 0.09 -0.06 0.06 -0.01 0.09 -0.04 -0.00 0.03 -0.02 0.05 -0.12 0.09 -0.01 -0.11 0.06 -0.08 -0.16 0.05 -0.13 -0.10 0.00 -0.18 -0.07 0.01 -0.15 0.04 -0.01 -0.15 -0.02 0.03 -0.07 0.04 -0.02 -0.22 0.12 -0.05 0.04 0.02 -0.06 0.21 0.21 0.07 -0.17 -0.19 -0.06 -0.02 0.19 0.06 -0.00 -0.22 -0.08 0.16 -0.05 -0.02 0.04 -0.06 -0.05 0.03 0.01 -0.02 0.06 -0.01 -0.04 0.06 -0.01 0.02 -0.10 -0.02 0.00 0.01 0.01 0.10 0.06 -0.06 0.04 -0.12 0.00 -0.02 0.06 0.17 -0.04 0.01 -0.00 -0.04 0.06 0.10 0.00 0.04 -0.01 -0.00 0.04 0.32 0.07 0.02 -0.03 -0.00 0.02 0.01 0.01 0.01 -0.03 0.01 -0.02 0.01 0.02 -0.03 -0.01 0.01 -0.05 -0.06 -0.03 -0.09 -0.02 0.11 -0.02 -0.01 0.01 -0.07 0.02 0.03 -0.08 -0.06 -0.02 -0.04 0.00 0.01 -0.05 -0.07 -0.04 -0.00 -0.04 -0.02 -0.01 0.19 -0.16 -0.05 -0.02 -0.08 0.06 0.03 -0.03 0.10 0.13 -0.04 0.02 0.11 0.09 0.06 0.43 0.06 -0.01 0.30 0.19 0.08 0.36 0.04 -0.00 0.03 0.01 0.02 -0.04 0.01 -0.03 0.02 0.02 -0.05 -0.08 -0.10 -0.15 -0.01 0.18 -0.01 0.05 0.05 -0.10 -0.09 -0.03 -0.03 0.03 0.02 -0.05 -0.11 -0.06 0.02 -0.01 -0.05 0.05 0.16 0.15 0.04 -0.05 -0.06 -0.03 -0.06 -0.00 0.04 -0.01 -0.10 -0.04 -0.02 0.02 0.03 0.01 0.17 0.13 -0.10 0.12 -0.08 -0.03 -0.05 0.01 -0.06 -0.01 -0.06 0.02 -0.07 0.06 -0.08 0.03 -0.02 -0.02 -0.07 -0.01 -0.05 0.00 -0.12 -0.01 -0.07 0.00 -0.02 -0.09 -0.04 -0.01 -0.09 -0.01 -0.02 -0.10 -0.05 -0.01 -0.10 -0.04 -0.09 -0.01 -0.09 -0.04 0.22 0.06 0.01 -0.07 -0.01 0.00 -0.15 0.05 0.05 0.07 -0.06 0.05 -0.08 0.07 0.10 0.13 -0.04 0.09 0.06 0.02 -0.05 -0.03 -0.06 0.01 -0.15 0.04 0.08 -0.05 0.12 -0.09 0.06 -0.00 -0.09 0.04 -0.03 -0.05 0.04 -0.13 -0.05 0.02 -0.12 -0.03 -0.03 -0.14 -0.03 -0.09 -0.05 -0.00 -0.08 0.00 -0.02 -0.12 -0.07 -0.12 -0.12 -0.18 -0.04 0.34 0.11 -0.03 -0.25 0.08 0.06 0.13 -0.10 0.05 -0.14 0.11 0.13 0.24 -0.07 0.00 -0.03 0.01 0.04 0.06 -0.04 0.00 -0.02 0.03 0.01 -0.05 0.00 -0.00 -0.00 0.03 0.00 0.04 -0.02 0.03 0.07 -0.03 -0.04 0.09 -0.04 0.01 -0.03 0.00 -0.05 -0.04 0.06 0.02 -0.00 -0.00 -0.03 -0.08 0.03 0.01 -0.03 -0.01 -0.11 -0.09 0.09 0.00 -0.03 0.01 0.02 -0.04 -0.04 -0.00 -0.02 0.02 0.02 -0.03 -0.03 0.01 -0.02 0.01 -0.04 0.05 -0.03 -0.00 0.10 -0.04 0.01 0.00 0.02 0.11 0.16 -0.08 -0.10 -0.14 0.11 0.12 0.17 -0.10 -0.09 -0.13 0.09 0.02 0.03 -0.01 -0.06 0.00 0.09 0.00 -0.02 -0.00 0.04 -0.00 -0.00 -0.04 -0.08 0.04 -0.03 -0.12 0.02 -0.14 -0.10 0.11 -0.10 -0.13 0.06 -0.12 -0.06 0.11 0.03 -0.05 -0.06 -0.01 -0.01 0.04 0.03 -0.04 -0.06 -0.07 0.03 -0.02 0.01 0.13 -0.05 0.18 0.28 -0.14 -0.18 -0.27 0.18 0.20 0.30 -0.17 -0.17 -0.25 0.16 -0.02 0.09 0.22 0.04 0.01 0.05 0.01 0.04 0.08 0.05 0.01 0.03 0.03 -0.03 -0.17 -0.05 -0.00 -0.05 -0.01 -0.08 -0.18 -0.02 -0.06 -0.16 0.00 0.03 0.06 -0.05 0.02 0.11 -0.06 0.03 0.01 0.02 -0.03 0.07 -0.00 0.04 0.07 -0.14 -0.05 0.17 -0.00 0.05 0.10 0.02 0.01 -0.01 0.00 0.02 0.03 0.03 -0.01 -0.08 0.02 -0.01 -0.07 -0.05 0.00 -0.04 0.00 -0.11 -0.24 0.03 -0.03 -0.12 0.04 -0.08 -0.07 0.02 0.04 -0.12 0.04 -0.08 -0.02 0.02 0.05 -0.07 0.04 -0.01 -0.02 -0.07 0.10 0.13 -0.10 0.04 0.04 -0.08 0.03 0.01 0.03 -0.02 0.06 0.03 -0.08 0.10 -0.18 -0.07 0.19 -0.12 -0.13 0.15 -0.19 -0.01 0.20 0.02 0.00 -0.03 -0.00 0.03 0.05 0.04 -0.04 -0.15 -0.08 0.06 0.05 0.03 -0.17 -0.35 0.04 -0.13 -0.07 0.01 0.08 -0.16 0.05 -0.12 0.02 0.02 0.10 -0.07 0.02 0.05 0.01 0.12 0.08 -0.02 -0.10 0.05 0.01 -0.04 0.02 -0.04 -0.01 -0.10 -0.01 -0.07 0.04 -0.01 -0.09 -0.10 -0.10 -0.02 0.01 0.18 -0.07 0.04 -0.02 0.07 0.02 -0.04 -0.08 0.08 -0.06 0.06 0.03 -0.03 -0.05 0.01 -0.01 0.21 0.11 0.02 -0.01 0.00 -0.00 -0.07 -0.03 -0.04 -0.00 -0.04 -0.00 -0.06 -0.07 -0.05 -0.02 -0.08 -0.02 -0.02 0.10 0.16 -0.06 -0.10 0.02 -0.02 -0.10 0.01 0.04 -0.06 -0.01 -0.05 -0.12 0.04 0.07 -0.02 -0.01 -0.02 -0.08 0.04 0.05 -0.01 0.01 0.09 -0.08 -0.12 -0.07 0.16 -0.05 -0.12 0.07 -0.13 0.10 -0.01 -0.06 0.07 0.09 0.01 0.34 0.08 -0.01 0.19 0.21 0.11 0.21 0.09 0.01 -0.10 -0.03 -0.06 0.03 -0.04 0.01 -0.08 -0.11 -0.07 0.00 0.20 0.25 -0.07 -0.20 -0.01 0.06 -0.05 -0.03 -0.10 -0.16 0.06 0.12 0.03 -0.03 -0.04 -0.08 0.06 -0.03 0.02 0.15 -0.09 -0.05 0.02 0.02 -0.07 -0.06 0.04 -0.10 -0.10 -0.01 0.05 0.07 0.02 0.01 -0.07 0.05 -0.01 -0.13 -0.07 0.20 0.22 0.03 -0.07 -0.09 0.04 -0.10 -0.05 0.04 -0.05 -0.10 0.06 -0.12 -0.07 0.03 -0.06 -0.09 0.05 -0.10 -0.01 -0.01 -0.01 0.04 0.05 -0.08 -0.19 -0.02 0.03 0.09 0.04 -0.05 -0.14 0.00 0.01 0.00 -0.05 0.14 0.14 -0.01 0.11 0.05 0.01 0.08 0.02 -0.04 0.05 0.04 0.06 0.12 -0.02 -0.06 0.02 0.03 0.04 0.10 -0.03 -0.03 0.03 0.00 0.04 -0.09 -0.06 0.04 -0.06 -0.10 0.07 -0.05 -0.09 0.07 -0.14 -0.08 0.06 -0.13 -0.06 0.07 -0.12 0.00 0.05 -0.10 -0.00 0.04 -0.08 0.01 0.08 -0.12 -0.29 -0.05 0.07 0.20 0.06 -0.07 -0.21 -0.09 0.18 0.23 -0.00 0.13 0.05 -0.07 0.02 0.06 0.10 0.15 -0.03 -0.11 -0.02 0.05 0.08 0.12 -0.06 0.02 0.08 0.03 0.01 -0.01 -0.01 -0.02 0.05 0.02 -0.00 -0.05 -0.09 0.00 -0.01 0.05 -0.01 0.00 -0.06 -0.12 0.08 0.17 0.07 -0.10 -0.05 -0.02 0.03 -0.07 0.01 -0.03 0.06 -0.04 0.08 -0.11 0.02 -0.10 -0.01 -0.01 0.03 -0.07 0.02 -0.04 0.17 0.01 0.04 -0.01 -0.02 -0.01 -0.13 0.01 0.03 0.03 -0.02 -0.03 -0.10 0.00 -0.00 -0.01 0.09 -0.10 -0.19 -0.07 0.01 0.17 0.00 -0.01 0.04 -0.01 -0.02 0.04 0.02 -0.01 0.02 -0.01 -0.02 0.03 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.03 0.06 -0.01 0.18 -0.10 -0.11 0.06 -0.19 0.03 -0.15 -0.02 0.02 -0.12 0.00 0.04 -0.12 0.21 0.02 -0.05 0.16 0.01 0.03 0.23 -0.03 -0.02 -0.18 0.02 0.05 0.09 -0.03 -0.06 -0.13 0.19 -0.17 -0.38 -0.13 0.04 0.33 -0.03 -0.03 0.05 0.03 -0.00 0.02 -0.03 -0.02 0.03 0.03 0.00 -0.00 0.01 -0.00 0.01 0.02 0.01 0.01 0.05 -0.02 -0.05 0.12 0.01 -0.07 0.02 0.01 -0.09 -0.06 -0.08 -0.09 -0.10 -0.01 0.03 -0.12 0.04 0.12 0.02 -0.01 -0.01 0.03 0.02 -0.07 -0.07 -0.05 -0.07 0.21 0.01 -0.06 0.01 0.03 0.09 -0.10 -0.09 -0.01 0.01 0.01 0.04 0.01 0.07 0.17 0.01 0.01 -0.01 0.01 0.07 0.15 0.01 0.03 0.02 -0.08 -0.04 -0.03 -0.13 0.06 0.15 0.01 -0.01 -0.06 0.03 -0.01 -0.05 -0.02 -0.02 -0.04 0.04 -0.01 -0.03 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.14 -0.14 -0.10 -0.02 -0.04 -0.10 -0.05 -0.08 0.32 0.04 -0.16 0.27 0.00 0.09 -0.11 -0.05 -0.03 -0.06 -0.22 0.05 -0.24 -0.07 -0.01 0.01 0.09 0.23 0.01 -0.01 -0.07 0.01 0.10 0.19 -0.06 -0.08 -0.09 -0.16 0.12 0.26 0.05 -0.00 -0.07 -0.03 -0.02 -0.04 0.06 -0.00 -0.03 -0.04 -0.02 0.00 -0.07 0.05 0.05 0.06 0.16 -0.08 0.11 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 0.03 -0.08 0.11 0.01 0.02 0.14 0.03 -0.01 0.08 0.05 -0.00 0.06 -0.01 -0.04 0.05 -0.03 -0.01 0.11 -0.03 -0.00 0.06 -0.05 -0.02 0.02 0.04 -0.05 -0.01 -0.08 0.00 -0.02 0.06 -0.02 0.02 0.07 0.00 -0.03 0.09 -0.02 -0.00 0.11 0.03 -0.03 0.09 -0.02 0.08 0.03 0.02 0.12 0.05 -0.02 -0.11 -0.09 0.02 -0.17 -0.19 0.08 -0.16 -0.14 0.06 -0.18 -0.21 0.11 -0.18 -0.15 0.09 -0.15 -0.13 0.07 0.04 0.02 0.03 0.14 -0.09 -0.03 0.14 -0.02 0.05 0.06 -0.06 -0.03 0.06 -0.05 -0.01 -0.07 -0.09 0.03 -0.00 -0.13 -0.05 -0.01 -0.04 0.03 0.03 0.07 0.01 -0.04 0.09 -0.03 0.01 0.14 0.06 0.06 0.02 0.04 0.13 0.06 -0.04 -0.17 -0.21 0.08 -0.16 -0.12 0.04 -0.19 -0.23 0.13 -0.17 -0.14 0.08 -0.02 -0.06 -0.01 -0.04 0.02 0.00 -0.10 0.01 0.01 0.05 0.04 -0.00 -0.04 -0.02 0.02 0.03 0.07 0.07 0.03 0.04 0.04 0.09 -0.03 -0.04 -0.01 0.01 0.02 0.01 0.06 -0.07 0.03 0.05 0.02 0.26 0.09 -0.01 -0.01 -0.05 0.01 -0.08 -0.02 0.06 -0.02 -0.05 0.01 -0.01 -0.07 -0.04 -0.03 -0.04 0.01 -0.01 -0.08 -0.06 -0.03 -0.05 -0.01 0.07 0.03 0.01 0.06 -0.02 -0.02 -0.03 0.01 0.00 -0.03 0.01 -0.00 -0.03 0.02 -0.00 -0.02 0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.03 -0.01 -0.04 0.17 -0.23 0.05 0.06 0.01 0.04 0.05 0.01 0.45 0.12 -0.21 0.37 0.13 0.24 0.02 0.03 -0.01 -0.02 -0.14 0.25 -0.31 -0.03 0.03 -0.01 -0.08 -0.07 -0.03 -0.04 0.03 0.00 -0.09 -0.10 0.08 0.04 0.01 0.07 -0.06 -0.05 -0.03 0.01 0.00 -0.03 0.02 -0.01 -0.02 0.02 -0.00 -0.02 0.03 -0.01 -0.02 -0.03 0.13 -0.03 0.01 0.04 -0.08 -0.01 -0.04 0.02 -0.03 -0.10 -0.04 -0.05 -0.04 0.06 0.13 -0.02 0.01 0.07 0.00 0.16 0.00 -0.02 -0.01 -0.02 -0.08 -0.04 -0.05 -0.03 0.05 0.10 -0.12 -0.11 -0.07 -0.07 -0.00 -0.07 -0.00 0.05 0.01 -0.03 -0.01 -0.07 -0.00 -0.04 -0.01 0.19 -0.01 -0.08 -0.01 -0.05 0.01 0.26 -0.03 -0.05 0.07 0.16 0.09 -0.04 0.07 -0.00 0.01 -0.03 -0.02 -0.06 0.01 0.01 -0.07 -0.03 0.01 -0.06 0.03 0.05 -0.07 -0.02 0.04 -0.05 0.00 0.04 -0.05 -0.02 -0.12 -0.01 0.08 0.19 -0.12 0.06 0.09 -0.22 -0.19 -0.07 0.01 -0.16 -0.13 -0.18 0.10 -0.02 -0.03 0.03 0.10 -0.02 0.11 0.01 -0.03 -0.07 0.02 0.27 0.00 -0.10 -0.07 -0.06 0.07 0.39 0.22 0.12 -0.07 0.05 -0.07 0.03 0.02 0.01 -0.08 -0.06 0.01 -0.06 0.06 0.06 -0.07 -0.03 0.04 -0.04 -0.04 -0.15 -0.10 0.03 0.02 0.04 -0.00 0.02 0.00 0.06 0.03 -0.01 0.02 0.02 -0.07 -0.00 0.04 -0.06 -0.04 0.02 -0.02 0.04 -0.00 0.02 0.03 0.01 0.00 -0.02 0.02 0.02 -0.01 0.06 -0.05 -0.08 0.01 -0.00 0.03 -0.00 0.08 0.02 0.05 -0.04 -0.02 0.05 0.24 0.05 -0.03 -0.04 -0.05 0.15 0.39 0.05 -0.01 -0.06 0.00 0.07 0.14 0.05 0.03 -0.04 -0.02 -0.01 0.03 -0.00 -0.02 -0.08 -0.00 -0.05 -0.06 -0.02 -0.02 -0.07 -0.01 -0.06 -0.03 -0.03 -0.03 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.05 -0.04 0.13 -0.02 -0.03 0.05 -0.12 -0.16 0.02 0.08 -0.12 -0.05 -0.11 0.00 0.06 -0.03 -0.00 0.10 -0.08 0.08 0.03 -0.05 0.09 -0.09 -0.17 -0.09 0.20 0.50 0.09 -0.07 -0.26 0.09 0.05 -0.06 -0.04 -0.03 0.07 0.01 -0.06 -0.06 -0.03 -0.00 -0.08 -0.00 -0.08 -0.01 -0.04 -0.01 -0.03 0.35 0.26 -0.12 -0.10 0.10 0.07 0.01 -0.09 -0.01 -0.04 -0.08 0.02 -0.08 -0.08 -0.04 0.03 -0.03 0.10 0.08 -0.01 0.04 -0.02 0.00 -0.03 -0.02 -0.07 0.01 0.02 -0.08 -0.01 0.04 -0.09 0.06 0.03 -0.07 0.01 -0.05 -0.01 0.02 0.01 -0.10 -0.03 0.00 0.02 0.12 -0.07 -0.05 0.02 -0.00 -0.04 0.25 -0.05 -0.12 0.05 -0.04 -0.10 0.13 -0.03 -0.03 0.05 0.05 0.02 -0.04 -0.09 -0.04 -0.11 -0.08 -0.02 -0.12 -0.12 0.02 -0.10 -0.06 0.02 -0.10 -0.11 0.06 -0.08 -0.10 0.06 -0.07 0.02 -0.08 -0.03 0.08 -0.13 0.03 0.08 -0.08 0.07 0.07 -0.07 -0.03 0.05 -0.03 0.05 -0.01 -0.08 -0.03 0.01 -0.12 -0.02 -0.01 -0.11 -0.03 -0.12 -0.06 -0.05 0.07 -0.03 0.31 -0.07 -0.19 -0.03 -0.09 -0.06 0.08 0.08 0.05 -0.10 -0.08 -0.02 -0.12 -0.17 0.03 -0.12 -0.02 0.01 -0.08 -0.11 0.07 -0.08 0.15 -0.08 0.06 -0.10 0.11 -0.06 -0.02 0.02 0.06 0.13 0.08 0.05 0.01 0.05 -0.05 -0.03 -0.01 -0.14 -0.10 -0.02 -0.06 -0.02 -0.00 0.05 0.07 0.01 0.07 -0.04 0.05 0.06 -0.05 0.06 -0.05 -0.08 0.05 0.05 0.10 -0.09 0.08 0.01 0.10 -0.04 0.10 -0.12 -0.01 0.13 -0.10 0.01 0.09 -0.13 -0.12 0.13 -0.09 -0.07 0.08 -0.08 -0.08 0.01 -0.00 -0.08 -0.08 -0.01 0.06 -0.01 0.08 -0.01 -0.08 0.03 0.02 -0.07 0.05 0.03 -0.15 -0.03 0.06 -0.12 -0.01 0.07 -0.15 -0.01 0.06 -0.02 0.00 0.09 -0.14 0.19 0.02 -0.10 0.05 -0.16 -0.20 0.10 0.15 -0.14 -0.05 -0.10 0.03 0.16 -0.08 -0.00 0.17 -0.03 0.06 0.03 -0.10 0.14 -0.10 0.04 0.08 -0.15 -0.17 0.15 -0.08 -0.08 0.06 0.01 -0.12 -0.12 -0.02 0.14 -0.09 0.05 0.03 -0.08 0.07 0.01 -0.16 -0.07 0.09 -0.12 -0.04 0.07 -0.01 -0.02 0.00 -0.02 0.01 0.02 0.01 0.04 -0.03 0.03 0.06 -0.03 -0.02 -0.03 0.03 0.03 -0.06 -0.02 0.05 -0.03 -0.01 -0.02 0.02 0.01 0.01 0.03 -0.02 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.00 0.04 -0.03 0.01 0.00 -0.00 0.02 0.04 0.10 0.01 -0.00 -0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.00 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.04 -0.00 0.02 0.02 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.03 -0.00 0.01 -0.02 -0.00 0.02 -0.02 0.00 0.05 -0.01 0.03 -0.10 -0.00 0.00 -0.02 0.10 -0.02 0.06 -0.01 -0.01 0.03 -0.05 -0.25 -0.34 0.42 -0.05 0.06 -0.36 0.36 0.36 0.39 -0.03 -0.01 -0.00 0.03 -0.02 -0.00 -0.01 -0.03 0.01 -0.03 -0.06 -0.01 0.02 0.06 0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.02 -0.03 0.00 0.01 -0.03 -0.00 -0.01 -0.00 -0.00 0.01 0.02 -0.06 0.04 -0.01 0.03 0.04 -0.04 -0.00 -0.00 0.02 0.05 -0.10 -0.03 0.08 -0.04 -0.01 -0.03 0.02 0.02 0.01 0.02 -0.03 -0.05 0.03 0.01 0.03 -0.05 0.01 -0.06 0.01 -0.02 0.01 -0.00 -0.03 0.01 0.06 0.12 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 0.01 0.02 -0.00 0.00 0.02 -0.01 -0.07 -0.01 0.03 0.03 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.05 0.01 -0.01 0.05 -0.14 -0.01 -0.00 -0.04 0.12 -0.11 0.02 0.02 -0.08 -0.05 -0.08 0.42 0.25 -0.15 0.08 0.09 0.64 -0.36 -0.12 -0.06 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 0.03 -0.05 -0.10 -0.01 0.04 0.10 0.02 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.00 -0.01 -0.02 -0.07 0.02 -0.01 -0.02 0.02 0.10 0.22 0.02 0.07 0.04 0.01 0.09 -0.06 -0.10 0.18 0.04 -0.03 -0.16 0.01 -0.02 -0.09 0.04 0.04 0.06 0.08 0.04 0.07 0.08 0.04 0.12 0.01 0.04 -0.02 0.03 0.02 0.11 0.01 0.06 0.02 -0.03 0.01 -0.12 -0.02 0.04 -0.04 -0.04 -0.01 -0.03 -0.00 -0.02 -0.07 -0.05 -0.07 -0.04 -0.06 -0.06 -0.01 0.07 0.01 -0.09 -0.00 0.02 0.05 -0.08 -0.11 0.03 -0.08 -0.05 -0.03 -0.03 -0.09 -0.02 -0.00 0.04 -0.12 0.03 0.02 -0.12 0.02 0.06 -0.14 0.08 0.08 0.21 -0.08 0.10 0.04 -0.02 0.03 -0.08 0.01 -0.02 0.13 0.02 0.02 0.08 -0.07 0.30 -0.27 0.00 -0.07 -0.03 -0.13 -0.23 -0.32 -0.09 0.00 -0.03 0.06 -0.03 -0.07 -0.05 -0.07 -0.04 0.12 0.01 -0.13 -0.03 0.04 0.14 -0.12 -0.06 0.01 -0.04 -0.13 0.01 0.00 0.08 -0.15 0.06 0.02 -0.15 0.04 -0.05 0.05 0.08 0.09 0.18 -0.06 -0.01 -0.01 -0.11 -0.03 0.02 0.07 0.13 0.22 -0.07 0.05 0.08 -0.08 0.02 0.04 -0.04 -0.04 -0.03 -0.04 -0.01 -0.02 -0.01 -0.01 -0.04 -0.03 0.01 0.01 0.02 0.01 -0.01 0.04 -0.04 -0.10 -0.01 -0.02 0.02 0.07 -0.05 -0.09 0.08 0.01 -0.08 0.06 0.02 -0.06 0.06 0.10 0.05 0.07 0.11 0.06 -0.06 0.02 0.04 -0.05 -0.04 -0.03 0.04 0.07 -0.05 -0.08 0.06 -0.10 0.09 -0.06 -0.09 -0.15 -0.09 -0.17 -0.02 -0.18 -0.17 -0.10 -0.17 -0.18 -0.02 -0.01 -0.09 -0.01 0.01 0.00 -0.01 0.01 0.01 0.10 -0.00 -0.08 0.06 0.09 0.08 -0.02 -0.09 0.06 -0.01 -0.03 -0.03 0.01 0.05 0.07 0.13 -0.01 -0.09 0.01 0.03 -0.07 0.05 0.14 0.14 -0.07 0.04 0.07 -0.04 -0.08 -0.08 -0.12 0.14 -0.07 0.18 -0.08 -0.05 -0.25 -0.09 -0.21 0.01 -0.28 -0.20 -0.02 -0.03 -0.01 -0.03 0.02 0.02 0.13 0.04 -0.08 0.28 0.04 -0.18 -0.00 -0.04 0.06 -0.09 0.09 0.25 -0.06 0.06 0.16 -0.05 -0.06 -0.09 0.03 0.03 -0.04 0.02 -0.02 0.01 -0.04 0.01 0.01 -0.06 -0.10 -0.09 0.01 0.08 0.12 0.03 -0.02 -0.01 0.02 0.04 0.04 -0.00 0.02 0.04 0.04 -0.00 -0.06 0.01 -0.05 -0.11 0.01 -0.04 -0.07 -0.11 0.03 0.14 -0.02 -0.04 -0.07 -0.02 -0.05 0.04 -0.04 -0.02 0.01 -0.01 -0.04 0.03 -0.01 0.02 -0.04 0.02 0.01 -0.03 0.00 0.04 -0.05 0.04 -0.03 0.12 0.07 0.01 -0.04 -0.03 0.01 0.02 -0.26 -0.08 0.10 -0.16 -0.30 -0.34 0.10 0.07 -0.09 0.04 -0.01 0.10 -0.05 -0.10 -0.08 -0.02 0.03 0.05 0.06 -0.02 -0.09 0.02 -0.08 -0.17 -0.16 0.04 0.21 0.02 -0.09 -0.22 -0.07 -0.02 0.04 -0.02 -0.06 0.04 -0.01 0.03 -0.05 0.04 0.01 -0.05 -0.05 0.13 -0.06 0.10 -0.03 0.03 -0.28 -0.08 0.12 0.28 0.03 -0.03 -0.05 0.07 0.07 0.05 -0.06 -0.03 0.08 -0.02 -0.01 0.02 0.02 0.02 0.01 -0.07 0.08 -0.11 -0.06 0.03 0.01 -0.00 -0.01 0.03 -0.06 0.04 -0.04 -0.03 0.13 0.01 0.04 -0.11 -0.12 -0.01 0.02 0.00 -0.01 0.05 -0.10 -0.03 -0.06 0.00 -0.01 -0.08 -0.05 0.01 -0.06 0.04 -0.04 -0.03 0.05 0.03 0.02 0.01 0.09 0.00 0.00 0.08 0.00 0.06 0.02 -0.02 -0.05 -0.03 -0.01 0.00 -0.08 -0.04 -0.02 -0.11 -0.02 -0.10 -0.14 -0.06 -0.00 0.09 0.02 -0.03 -0.02 -0.10 -0.01 0.05 0.06 0.02 -0.28 -0.00 -0.15 -0.02 -0.01 -0.07 0.19 -0.39 0.33 0.05 -0.08 0.02 -0.01 0.07 -0.13 -0.03 -0.09 0.04 0.01 -0.13 0.03 -0.07 -0.05 0.05 0.08 0.05 0.01 0.11 -0.00 0.14 0.01 0.01 -0.12 -0.02 -0.03 0.00 -0.10 -0.03 -0.06 0.02 -0.02 0.06 0.02 -0.02 0.20 0.04 -0.07 -0.04 0.01 -0.01 -0.06 -0.03 0.06 0.01 0.02 -0.02 0.00 0.01 -0.01 0.03 0.01 0.01 -0.01 0.04 -0.02 0.07 0.03 -0.00 0.00 -0.01 0.00 -0.03 0.02 -0.03 -0.06 0.05 0.06 0.00 -0.02 0.05 -0.04 0.02 0.04 -0.12 -0.02 0.07 -0.00 -0.11 0.03 -0.07 -0.16 -0.00 -0.03 -0.16 0.01 0.03 0.02 -0.01 0.01 0.00 0.00 0.09 0.17 -0.08 0.11 0.18 -0.08 0.12 0.16 -0.09 -0.07 -0.08 0.05 -0.06 -0.09 0.04 -0.14 -0.22 0.12 0.07 0.07 0.08 -0.00 -0.07 -0.01 0.03 -0.00 0.06 -0.09 -0.02 0.03 -0.07 0.07 -0.10 0.07 0.02 0.00 0.04 -0.11 0.18 -0.16 -0.03 0.03 -0.20 0.01 0.08 0.08 -0.13 0.04 -0.11 -0.23 -0.04 0.04 0.03 -0.01 0.00 -0.01 0.02 0.18 0.27 -0.14 0.20 0.23 -0.13 -0.11 -0.09 0.06 -0.08 -0.12 0.06 -0.00 -0.04 0.02 -0.02 0.02 -0.02 -0.03 0.10 0.09 -0.01 -0.02 -0.08 0.01 -0.03 -0.01 0.03 -0.09 0.07 0.09 -0.04 0.05 -0.07 0.01 -0.02 -0.02 0.08 -0.06 0.01 0.02 0.13 -0.03 0.09 -0.06 0.08 -0.08 0.06 0.00 0.02 -0.10 -0.03 0.05 -0.12 0.05 0.02 -0.05 -0.04 -0.00 -0.05 0.05 0.01 0.03 -0.03 -0.01 0.07 0.01 -0.02 0.06 -0.07 -0.09 0.04 0.03 0.03 -0.02 0.03 0.00 -0.04 0.04 0.01 -0.04 0.01 0.04 -0.03 0.01 -0.02 0.02 -0.02 0.00 0.03 -0.03 -0.02 0.05 0.01 0.02 0.14 0.09 0.28 -0.08 -0.24 0.06 -0.19 0.18 -0.18 -0.03 0.13 -0.12 0.19 -0.22 0.22 -0.15 -0.06 0.07 -0.32 0.15 -0.11 -0.24 -0.08 0.00 -0.07 0.08 0.01 0.06 -0.07 -0.02 0.12 -0.15 -0.15 0.06 0.07 0.11 -0.08 0.06 0.02 -0.06 -0.00 0.07 -0.06 0.04 -0.03 0.04 -0.03 0.01 0.04 0.01 -0.06 0.01 -0.09 0.08 0.03 -0.10 0.00 -0.02 -0.16 -0.07 -0.00 0.10 -0.04 -0.03 0.05 -0.06 -0.02 0.11 -0.02 -0.02 0.02 0.04 0.01 -0.09 0.02 -0.02 -0.01 -0.05 -0.05 -0.03 0.03 -0.05 -0.01 -0.04 -0.03 -0.07 0.12 0.16 0.01 -0.05 -0.02 0.04 0.08 0.12 -0.08 0.15 0.20 0.07 0.04 -0.00 -0.01 -0.03 -0.19 0.09 -0.04 -0.18 0.04 -0.04 -0.02 0.07 0.05 0.01 0.09 -0.02 0.10 0.01 0.03 0.05 0.10 -0.03 0.11 -0.04 -0.02 -0.06 0.08 -0.05 -0.03 -0.04 -0.01 -0.08 -0.01 -0.08 -0.09 0.03 0.16 -0.05 -0.12 0.02 -0.16 0.06 -0.07 -0.09 0.02 0.06 0.06 -0.00 -0.07 -0.01 0.01 -0.06 -0.03 0.00 -0.04 -0.01 -0.10 0.20 0.36 0.05 0.06 0.04 -0.04 -0.12 -0.30 0.02 -0.08 -0.04 0.07 0.10 0.02 -0.05 0.14 0.10 0.15 -0.06 0.14 -0.08 -0.01 -0.08 0.17 -0.13 -0.10 0.06 -0.03 0.02 0.09 -0.07 0.01 0.09 -0.00 -0.03 -0.05 0.00 0.03 -0.08 0.07 -0.03 0.03 -0.06 0.05 0.08 -0.02 0.03 -0.04 0.02 -0.02 -0.00 -0.01 0.01 0.04 0.03 -0.03 -0.04 0.11 -0.11 -0.03 0.05 -0.02 -0.02 -0.04 0.04 -0.00 -0.01 0.03 -0.04 -0.05 0.03 -0.00 -0.02 0.03 -0.07 -0.01 -0.02 -0.01 0.02 -0.04 -0.06 0.03 -0.04 -0.03 -0.06 0.03 0.04 0.04 -0.02 -0.08 0.05 0.02 -0.06 0.02 0.05 -0.06 -0.00 0.01 -0.03 0.04 0.01 -0.02 0.01 -0.04 0.04 0.01 -0.03 0.03 0.05 -0.01 0.03 0.58 -0.04 -0.28 0.04 -0.54 -0.07 0.04 0.01 -0.05 0.11 -0.07 0.03 -0.03 0.03 0.02 -0.06 0.09 -0.09 0.03 0.06 0.04 -0.03 0.04 -0.12 -0.00 -0.03 0.02 0.04 -0.06 -0.09 -0.10 0.04 0.07 0.09 -0.06 -0.07 -0.01 0.05 -0.02 -0.04 0.05 -0.09 0.04 -0.02 -0.05 0.02 -0.02 0.12 -0.09 0.04 0.09 -0.06 0.01 -0.00 0.07 0.01 -0.01 -0.01 -0.09 -0.07 0.05 -0.01 -0.01 0.03 -0.04 -0.02 0.01 -0.03 0.04 -0.00 0.02 -0.05 0.07 -0.05 -0.00 0.01 0.08 0.02 -0.09 0.09 0.04 -0.08 0.02 -0.06 0.04 0.01 -0.01 0.03 -0.05 0.01 -0.00 0.02 -0.09 0.04 0.03 -0.02 0.04 -0.02 -0.09 0.03 -0.07 -0.06 0.03 -0.06 0.04 0.03 -0.03 -0.00 -0.01 0.02 -0.07 0.05 0.01 -0.05 0.03 0.03 -0.05 0.02 -0.01 -0.03 0.04 0.01 -0.04 0.01 -0.02 0.02 0.00 -0.01 -0.00 0.00 0.10 0.00 -0.54 -0.00 0.20 -0.02 0.52 0.11 -0.15 -0.04 0.08 -0.11 0.11 -0.09 0.13 -0.07 -0.03 0.05 -0.12 0.08 -0.07 -0.12 -0.08 0.05 0.08 -0.06 0.06 0.00 -0.08 0.02 -0.10 0.08 0.06 -0.04 -0.02 -0.04 0.05 -0.05 0.01 0.03 -0.02 0.00 0.02 -0.07 0.05 -0.01 -0.06 0.02 -0.00 0.03 -0.04 0.02 -0.01 -0.00 -0.04 -0.05 -0.03 -0.01 -0.01 -0.01 0.03 0.00 -0.00 0.26 0.01 -0.01 -0.01 0.02 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.00 -0.03 -0.05 -0.01 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.05 0.07 0.01 -0.05 0.00 0.02 0.03 0.02 -0.01 0.06 0.03 0.02 0.06 -0.06 -0.02 0.05 -0.09 -0.00 0.06 -0.03 0.01 -0.01 -0.01 0.02 0.01 0.00 -0.03 -0.06 -0.14 -0.04 -0.16 -0.08 0.01 0.10 -0.20 0.14 0.07 0.01 -0.11 -0.04 0.12 -0.00 0.01 0.12 0.00 -0.05 -0.08 -0.01 0.11 0.01 -0.05 0.00 -0.10 -0.05 0.04 0.01 -0.04 0.03 -0.05 0.03 -0.09 0.02 0.02 -0.07 0.02 -0.03 -0.01 0.03 0.02 0.06 0.07 -0.01 0.07 -0.07 0.00 0.06 -0.11 0.01 -0.02 -0.01 0.02 0.02 0.01 -0.03 -0.38 -0.08 -0.04 0.25 -0.34 0.33 0.15 0.01 -0.28 -0.07 0.25 0.02 -0.02 0.01 -0.00 -0.01 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.13 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.02 0.02 0.00 -0.02 0.00 0.01 0.01 -0.00 -0.00 0.02 0.02 0.01 0.03 -0.03 -0.01 0.03 -0.03 -0.01 0.03 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.03 -0.08 0.12 0.11 -0.16 -0.14 -0.15 0.01 -0.06 -0.15 0.12 0.08 0.17 -0.05 0.00 0.01 0.06 0.00 -0.02 -0.03 -0.01 0.04 0.00 -0.02 0.00 -0.04 -0.02 0.02 0.00 -0.02 0.01 -0.02 0.01 -0.03 0.01 0.01 -0.03 0.01 -0.01 -0.00 0.01 0.01 0.03 0.04 -0.01 0.04 -0.02 0.01 0.04 -0.05 0.00 -0.01 -0.00 0.01 0.01 0.00 0.28 0.21 -0.29 -0.32 -0.28 0.07 -0.12 -0.33 0.26 0.16 0.39 -0.13 -0.03 0.03 0.00 0.01 -0.01 -0.00 0.07 -0.03 -0.03 -0.03 -0.04 -0.00 -0.00 0.01 0.05 -0.01 0.01 0.01 -0.03 0.01 0.02 -0.01 -0.01 -0.01 0.03 -0.04 -0.03 -0.11 0.03 0.03 0.03 -0.02 -0.04 0.04 -0.02 0.02 0.05 -0.06 -0.09 -0.02 0.13 0.02 0.01 -0.08 -0.16 0.03 0.04 0.19 -0.02 0.03 0.12 0.07 -0.06 -0.10 0.02 -0.03 -0.07 -0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.02 -0.01 -0.02 -0.00 -0.02 -0.00 0.01 0.01 -0.02 0.00 0.01 0.01 0.02 0.00 -0.12 0.08 0.06 0.03 -0.00 -0.04 0.04 -0.03 -0.06 0.18 0.00 -0.12 0.13 -0.06 0.22 0.09 0.08 0.01 -0.08 0.34 0.04 0.11 0.12 0.02 0.00 0.15 0.49 -0.06 0.14 0.43 0.09 -0.04 -0.11 -0.02 0.02 0.03 -0.02 -0.02 -0.02 -0.03 -0.07 0.00 -0.05 -0.02 -0.01 -0.00 -0.02 0.02 -0.05 -0.01 0.03 0.01 -0.00 -0.01 -0.02 0.01 -0.00 0.10 -0.05 -0.07 -0.04 -0.07 -0.01 0.01 0.00 0.02 0.00 0.01 0.00 0.01 0.01 0.00 0.02 0.00 -0.00 -0.01 -0.05 -0.01 -0.17 0.01 0.02 -0.01 -0.03 -0.04 0.05 -0.06 0.02 -0.03 0.02 0.10 -0.03 0.17 0.02 -0.04 0.03 0.16 0.01 -0.03 -0.08 -0.01 -0.04 -0.10 -0.01 0.04 0.04 -0.00 0.03 0.01 0.01 0.01 0.01 0.01 0.00 -0.00 0.01 -0.02 -0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.18 0.09 0.07 0.01 0.01 -0.04 0.01 -0.04 -0.09 0.25 -0.01 -0.18 0.17 -0.12 0.30 0.17 0.09 0.00 -0.10 0.49 0.07 0.16 0.17 0.03 0.07 -0.10 -0.27 -0.01 -0.11 -0.32 -0.01 0.04 0.03 0.02 0.02 0.01 0.01 0.00 -0.00 0.03 -0.00 -0.02 0.01 -0.00 -0.01 0.03 -0.01 0.00 0.02 0.00 -0.00 -0.08 0.04 -0.03 0.05 -0.06 0.00 -0.06 0.06 -0.01 -0.11 -0.03 -0.04 0.03 0.11 0.04 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.03 0.05 -0.04 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.02 0.04 0.06 0.09 0.00 -0.03 -0.02 0.05 0.07 0.10 0.07 -0.00 0.02 0.11 -0.12 -0.02 0.14 -0.13 0.04 0.11 -0.10 0.05 0.00 -0.01 -0.00 0.01 0.00 0.00 0.03 0.14 -0.11 -0.10 -0.04 -0.00 -0.11 -0.04 -0.01 -0.05 0.00 0.04 -0.08 0.01 0.02 0.10 0.17 -0.07 0.02 -0.03 -0.01 0.02 -0.11 -0.03 0.01 0.02 0.14 0.05 -0.10 -0.06 0.02 0.02 0.04 -0.05 0.01 -0.03 0.01 -0.07 -0.05 -0.00 -0.06 -0.05 0.01 -0.02 -0.07 0.24 -0.19 -0.13 0.09 -0.20 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.21 -0.28 0.10 -0.29 -0.22 0.09 -0.18 -0.18 0.16 -0.25 -0.12 0.16 0.03 0.01 0.00 -0.09 0.05 0.00 0.06 0.04 0.01 0.02 0.04 -0.05 0.04 0.08 0.04 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.01 0.01 0.01 -0.05 0.01 0.00 0.07 0.05 0.04 -0.03 -0.00 0.01 0.00 0.01 -0.01 -0.11 -0.10 0.01 -0.01 0.01 0.00 -0.12 -0.14 -0.01 -0.06 -0.04 0.00 -0.14 -0.06 0.02 -0.07 0.05 -0.03 -0.03 0.06 -0.01 0.02 -0.00 -0.01 0.02 0.01 0.01 0.15 0.11 -0.10 0.06 -0.07 -0.00 0.08 -0.08 -0.00 0.04 -0.10 0.04 0.06 -0.10 0.05 0.14 0.11 -0.07 0.07 0.06 0.06 -0.01 -0.06 -0.00 -0.01 0.00 0.06 -0.06 -0.07 0.06 -0.04 0.01 -0.10 -0.09 0.08 -0.00 0.01 -0.08 -0.03 -0.05 -0.02 -0.02 0.03 -0.05 0.04 -0.29 -0.02 0.02 -0.06 0.06 -0.03 0.03 -0.00 -0.02 0.01 0.01 0.01 -0.07 -0.31 0.11 -0.07 -0.30 0.13 -0.09 -0.34 0.20 -0.10 -0.34 0.19 -0.02 0.06 -0.03 -0.01 0.01 -0.00 -0.01 0.13 0.01 -0.13 -0.00 -0.10 0.00 0.01 0.04 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.03 0.06 -0.07 0.10 0.06 0.06 0.00 0.00 0.00 0.00 -0.03 -0.04 0.04 -0.13 0.08 -0.01 -0.00 -0.01 -0.08 -0.10 0.12 0.17 -0.09 0.09 -0.10 -0.05 -0.03 0.14 0.03 -0.01 -0.00 0.04 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.11 0.05 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.06 -0.10 0.07 0.10 0.05 0.05 0.04 -0.19 -0.06 0.03 0.03 0.21 -0.01 -0.21 -0.01 -0.01 0.07 -0.06 -0.17 0.13 -0.03 0.02 -0.17 -0.09 -0.07 -0.07 -0.07 0.28 -0.11 0.12 -0.20 -0.04 -0.08 0.24 0.14 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.12 0.12 -0.11 0.11 0.14 -0.11 0.18 0.20 -0.11 0.15 0.20 -0.12 -0.01 0.00 0.02 -0.00 0.00 -0.00 0.04 0.00 -0.04 0.01 0.00 -0.02 0.07 0.12 -0.06 -0.01 -0.00 0.01 0.04 -0.00 -0.03 0.03 0.02 0.01 -0.08 0.02 0.04 -0.02 -0.02 -0.01 -0.09 0.02 0.05 0.00 -0.03 -0.01 -0.10 0.05 0.13 0.01 -0.01 -0.00 0.00 -0.12 -0.23 -0.04 0.07 0.01 0.01 -0.11 0.01 0.03 -0.06 -0.09 0.05 0.09 0.31 0.04 -0.02 -0.02 0.04 0.02 0.01 -0.04 -0.06 0.02 -0.03 -0.04 -0.00 -0.02 -0.04 -0.01 0.03 0.03 -0.01 0.03 0.03 -0.01 -0.04 -0.05 0.05 -0.02 -0.02 0.02 -0.08 0.02 0.05 -0.09 0.02 0.05 0.02 -0.01 -0.03 0.01 -0.06 0.02 0.04 -0.02 -0.01 -0.00 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.00 -0.17 0.01 -0.18 -0.18 -0.01 -0.34 -0.53 0.07 -0.02 -0.06 0.03 0.03 0.03 0.07 0.06 -0.08 0.05 0.09 -0.09 0.15 0.17 -0.09 0.13 0.20 -0.10 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.03 0.04 -0.16 -0.01 0.17 -0.01 -0.03 -0.02 0.00 -0.00 0.01 0.02 0.01 -0.03 -0.03 -0.01 0.01 0.02 -0.01 0.11 -0.02 -0.13 -0.17 0.01 -0.02 0.09 0.08 -0.03 -0.00 0.14 0.04 -0.03 0.01 0.09 -0.17 -0.03 0.00 -0.02 -0.01 0.04 -0.06 0.01 -0.02 0.03 0.00 0.02 0.01 0.01 -0.03 0.00 -0.03 0.00 -0.03 -0.03 -0.01 0.00 0.01 -0.00 0.01 0.00 0.03 0.00 0.01 0.01 0.01 -0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.08 -0.27 0.13 -0.02 0.09 0.08 -0.08 0.10 0.10 0.26 0.17 -0.14 0.14 -0.11 0.52 0.23 -0.23 -0.05 0.04 0.01 0.03 0.18 -0.19 -0.04 0.05 -0.06 0.03 -0.04 0.05 0.04 0.07 0.08 0.05 0.01 -0.07 -0.09 -0.00 0.01 0.01 0.02 -0.02 0.02 0.01 -0.02 0.02 -0.01 -0.04 0.01 -0.02 -0.04 0.01 0.00 0.01 0.01 -0.02 0.01 -0.01 -0.04 0.03 0.00 -0.05 -0.07 0.01 -0.12 -0.11 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.05 0.02 -0.01 0.01 0.02 -0.02 0.04 -0.00 -0.03 0.00 -0.02 -0.03 0.10 0.03 0.12 -0.01 0.02 -0.00 0.07 0.01 -0.10 0.06 -0.08 0.08 0.00 0.14 -0.08 0.02 -0.01 -0.05 -0.14 0.08 0.17 -0.02 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.05 0.05 0.21 -0.00 0.10 -0.04 0.15 0.06 0.09 -0.17 -0.05 -0.15 -0.02 -0.09 0.06 0.01 -0.09 0.00 0.03 -0.04 0.04 -0.04 -0.03 0.04 0.00 0.02 -0.01 -0.05 -0.02 -0.01 0.02 -0.05 -0.03 0.03 -0.00 -0.01 -0.00 -0.01 -0.02 0.02 -0.00 0.07 -0.15 -0.10 0.08 0.04 -0.28 0.19 -0.01 -0.43 -0.03 0.02 0.05 -0.01 -0.01 -0.01 0.11 -0.07 0.17 -0.02 0.03 0.17 -0.09 -0.31 0.00 -0.22 -0.21 -0.02 -0.00 0.00 -0.01 0.02 -0.02 -0.01 0.04 0.00 -0.01 0.04 -0.09 -0.01 0.05 -0.01 0.05 -0.04 0.08 0.14 0.04 -0.08 -0.13 -0.02 0.05 0.09 -0.06 0.00 0.08 -0.00 0.03 -0.06 -0.08 0.12 0.18 0.02 -0.07 -0.09 -0.04 -0.02 -0.03 -0.03 0.05 -0.00 -0.01 -0.03 0.00 0.01 0.02 -0.06 0.00 -0.03 0.05 0.01 0.04 0.04 0.07 -0.03 -0.10 0.04 -0.09 -0.14 0.00 0.02 0.02 0.03 -0.00 0.03 0.07 -0.03 0.04 -0.09 0.11 0.07 0.04 -0.08 -0.08 -0.12 0.06 -0.05 -0.04 0.01 -0.04 -0.02 0.09 -0.06 -0.07 0.15 0.19 -0.09 0.12 0.16 -0.08 -0.06 -0.00 -0.03 -0.08 -0.21 0.00 0.02 0.00 -0.03 0.08 0.01 -0.02 0.08 0.02 0.04 0.05 0.04 -0.06 0.05 0.23 -0.05 0.09 0.27 0.13 -0.27 -0.45 0.00 0.03 0.03 0.04 0.03 0.06 -0.10 0.11 0.07 0.03 -0.07 -0.09 -0.10 0.02 -0.07 0.00 0.01 0.00 -0.00 0.01 0.02 -0.01 0.04 -0.02 -0.01 -0.13 0.02 -0.09 -0.11 -0.08 -0.01 0.07 0.11 0.01 -0.07 -0.09 -0.04 0.03 0.06 0.04 0.03 0.04 -0.01 0.02 -0.06 0.02 0.11 0.12 0.02 -0.08 -0.09 0.10 0.01 0.06 -0.02 0.04 -0.00 0.07 0.01 -0.07 0.04 -0.11 0.05 0.01 0.14 -0.04 -0.01 -0.01 -0.00 -0.12 0.03 0.05 0.01 -0.06 -0.10 -0.03 -0.00 0.01 -0.02 -0.01 -0.05 -0.13 0.10 -0.10 0.16 -0.12 -0.10 -0.13 0.13 0.13 0.17 -0.10 0.12 0.06 0.05 0.03 -0.02 0.07 -0.08 0.02 0.09 0.11 0.00 0.11 0.14 -0.05 -0.06 -0.03 -0.02 -0.05 -0.16 -0.00 0.02 -0.00 -0.03 0.06 0.00 -0.03 0.06 0.01 0.03 -0.14 -0.04 0.07 0.10 -0.11 0.13 0.06 -0.17 0.05 -0.21 -0.33 -0.02 0.00 -0.00 -0.14 0.00 -0.09 0.11 -0.16 -0.08 -0.17 0.02 0.20 0.08 -0.15 0.20 0.02 -0.03 0.01 -0.08 0.06 -0.01 -0.03 -0.00 0.02 0.01 -0.04 0.04 -0.14 0.22 -0.00 0.01 0.06 0.09 -0.03 -0.05 -0.04 -0.06 0.01 0.05 0.08 -0.00 -0.02 -0.01 -0.00 -0.02 0.12 0.03 -0.01 0.00 0.00 -0.00 0.05 0.07 -0.09 -0.01 0.01 -0.00 -0.04 0.12 0.06 -0.01 0.07 0.01 -0.02 -0.06 -0.02 0.05 -0.11 0.01 -0.06 -0.07 0.00 -0.02 -0.04 -0.08 -0.05 -0.03 -0.02 -0.11 0.11 -0.02 0.09 -0.08 0.15 -0.02 -0.15 -0.08 0.17 0.00 0.06 0.07 -0.05 -0.14 0.11 -0.19 0.05 -0.01 0.01 -0.03 0.16 0.05 -0.02 0.14 0.03 -0.03 -0.01 0.04 0.01 -0.00 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.17 0.13 0.07 0.13 -0.10 -0.02 -0.00 -0.13 0.08 -0.01 -0.18 -0.26 -0.03 -0.05 -0.07 0.24 -0.21 0.04 0.19 -0.16 0.00 0.20 0.18 -0.07 0.12 0.18 -0.19 -0.01 0.00 -0.00 0.02 -0.02 0.00 -0.00 -0.04 0.04 -0.02 0.10 -0.02 0.06 -0.03 -0.00 -0.01 0.10 0.15 -0.03 -0.03 -0.03 -0.07 0.06 0.13 0.01 -0.05 -0.08 0.03 0.00 0.07 0.14 -0.08 -0.14 -0.01 0.08 0.07 -0.02 -0.03 -0.02 0.01 -0.01 0.01 -0.01 -0.01 0.06 -0.04 0.01 0.05 0.01 -0.02 -0.03 -0.03 0.01 -0.06 0.02 0.05 0.08 0.00 -0.06 -0.13 -0.03 -0.06 -0.07 0.04 -0.03 0.01 -0.02 0.01 -0.04 -0.00 0.04 0.03 -0.04 -0.01 -0.03 -0.02 0.02 0.04 -0.04 0.05 -0.01 0.03 -0.03 0.06 0.24 -0.05 -0.19 0.23 -0.09 -0.19 0.03 0.02 0.03 0.01 0.08 0.11 -0.04 0.03 0.01 0.02 -0.06 -0.01 -0.00 -0.04 -0.01 0.00 -0.01 0.01 -0.02 -0.08 -0.23 -0.03 -0.07 -0.22 0.08 -0.30 -0.49 0.02 -0.16 -0.25 -0.05 0.06 -0.02 -0.05 0.06 -0.00 -0.03 -0.04 0.00 -0.02 -0.03 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.03 0.01 -0.02 -0.00 0.00 0.00 -0.07 -0.12 -0.04 0.14 0.20 -0.02 0.12 0.19 -0.01 0.02 0.03 -0.01 -0.00 -0.02 -0.08 -0.01 0.03 0.00 -0.02 -0.02 0.00 0.02 0.03 -0.00 0.00 -0.00 0.01 -0.01 -0.04 0.02 -0.01 -0.03 -0.00 0.01 0.02 0.02 0.00 0.03 -0.00 -0.02 -0.04 0.04 -0.04 -0.06 0.09 -0.12 -0.21 -0.01 0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.12 -0.02 0.05 -0.14 -0.01 0.06 -0.01 -0.01 -0.01 -0.00 -0.02 -0.03 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.01 -0.01 -0.03 -0.00 0.04 0.12 0.02 0.04 0.09 0.10 -0.07 -0.17 0.21 -0.40 -0.67 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.06 -0.05 0.03 0.00 -0.00 0.00 -0.02 0.02 0.00 -0.01 0.01 -0.01 -0.10 -0.16 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.12 -0.04 0.01 -0.01 -0.00 -0.22 0.06 -0.06 0.18 0.37 -0.10 -0.18 -0.18 0.04 0.25 0.01 0.03 -0.03 -0.04 0.04 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.06 -0.09 0.05 0.03 0.09 -0.05 0.07 0.06 -0.04 -0.07 -0.04 0.05 -0.02 -0.07 0.06 0.07 0.10 -0.06 -0.01 -0.02 0.00 0.02 0.00 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.02 0.01 -0.00 0.03 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.12 0.37 -0.15 -0.12 -0.22 -0.00 0.19 -0.08 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.02 0.04 0.12 -0.06 0.10 0.09 -0.06 -0.18 -0.19 0.14 -0.12 -0.22 0.14 -0.01 0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.06 0.04 -0.04 0.08 -0.05 -0.07 -0.02 -0.00 -0.09 0.06 0.11 0.06 0.00 -0.07 0.07 0.02 0.00 -0.10 -0.05 -0.02 0.03 0.01 0.06 -0.16 -0.20 -0.15 -0.01 0.05 0.04 -0.01 0.08 0.20 0.00 0.01 0.01 0.07 -0.02 -0.16 0.06 -0.03 -0.08 0.04 0.07 0.05 0.05 0.02 0.11 -0.00 -0.06 -0.12 0.05 -0.02 -0.01 0.06 0.05 0.03 -0.05 0.04 -0.00 0.02 0.02 0.05 0.00 -0.03 -0.05 0.02 0.02 0.05 0.01 -0.03 -0.04 0.05 -0.04 0.01 0.03 -0.02 0.04 -0.09 -0.16 -0.18 -0.05 -0.20 -0.18 0.02 -0.05 0.02 -0.00 0.08 0.06 -0.06 0.05 0.01 0.01 -0.05 -0.01 -0.02 -0.01 -0.00 0.09 -0.11 -0.29 0.07 0.20 0.45 0.07 0.09 0.19 0.16 -0.07 -0.18 0.04 0.06 0.10 0.04 -0.06 0.03 0.05 -0.08 0.00 -0.03 0.03 0.03 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.02 -0.01 -0.00 -0.02 0.03 -0.01 -0.01 -0.02 0.02 -0.02 -0.10 0.01 0.02 0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.01 0.07 0.02 -0.02 -0.00 -0.01 -0.00 0.00 0.05 0.07 0.00 -0.01 -0.00 -0.07 -0.00 -0.08 0.04 0.05 -0.03 -0.08 -0.00 0.01 0.03 0.03 0.03 -0.04 -0.01 -0.01 -0.02 0.00 -0.00 -0.02 -0.01 -0.00 0.17 0.15 -0.10 -0.06 -0.07 -0.00 -0.03 -0.03 0.10 0.05 0.08 -0.11 0.09 0.12 -0.01 -0.17 -0.12 0.09 -0.00 -0.01 -0.00 0.08 -0.00 -0.02 0.07 0.02 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.05 -0.00 -0.19 -0.09 0.01 0.05 0.08 0.01 -0.08 -0.04 -0.01 0.01 -0.02 -0.00 -0.01 -0.36 -0.36 0.24 -0.34 -0.38 0.30 0.07 0.05 -0.08 0.11 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.08 -0.05 -0.01 -0.06 0.06 0.06 0.08 0.01 0.09 0.00 -0.02 -0.05 -0.03 0.03 -0.07 -0.03 -0.01 0.07 0.03 -0.02 -0.01 -0.00 -0.02 0.23 0.07 -0.04 0.00 -0.02 0.00 -0.03 0.08 0.23 0.00 -0.01 -0.00 -0.01 -0.07 -0.13 -0.05 -0.04 -0.05 -0.03 -0.04 0.05 -0.07 0.03 0.08 0.05 -0.03 -0.12 -0.05 0.02 -0.01 -0.08 -0.04 -0.00 -0.03 -0.06 0.03 0.01 -0.00 -0.02 0.00 0.01 -0.00 -0.02 -0.05 0.01 -0.03 -0.02 0.03 0.03 0.06 -0.03 -0.00 -0.01 -0.00 0.27 0.01 -0.07 0.25 0.07 -0.01 -0.00 0.04 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.02 -0.16 -0.40 -0.13 0.12 0.44 -0.11 -0.04 0.04 -0.14 -0.02 0.05 -0.06 -0.02 -0.03 0.13 0.18 -0.12 0.11 0.20 -0.12 0.04 0.01 -0.02 0.01 0.03 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 -0.08 0.20 -0.18 0.09 -0.15 0.21 -0.01 0.11 -0.00 -0.09 0.03 0.07 0.03 0.02 -0.03 0.05 0.01 0.00 0.06 0.04 -0.03 0.02 0.01 -0.00 -0.15 -0.15 -0.14 0.01 -0.02 0.09 0.07 0.03 -0.05 0.01 0.01 0.01 -0.07 0.06 -0.01 -0.01 -0.06 -0.01 -0.07 0.01 -0.02 0.01 -0.09 -0.02 -0.07 -0.00 0.02 0.03 -0.01 0.03 0.05 0.03 0.00 0.04 -0.03 0.00 -0.01 -0.06 -0.08 0.02 0.01 0.09 -0.00 -0.09 -0.10 0.04 0.00 0.12 -0.06 0.08 -0.02 0.04 -0.08 0.01 -0.13 -0.18 -0.15 -0.12 -0.14 -0.05 -0.06 0.20 0.15 -0.01 -0.05 0.04 -0.13 0.12 0.00 0.03 -0.11 -0.06 -0.05 -0.04 -0.04 -0.16 0.07 0.26 -0.03 -0.01 -0.04 0.01 0.07 0.28 0.14 -0.07 -0.16 0.04 0.01 0.03 0.03 0.11 -0.13 0.06 0.18 -0.03 0.18 -0.04 -0.09 0.20 0.03 -0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 0.06 -0.14 0.18 -0.07 0.08 -0.14 -0.06 0.15 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.01 -0.04 -0.02 -0.02 -0.01 0.04 0.04 -0.01 0.03 -0.09 0.06 0.07 0.02 -0.00 -0.03 -0.02 -0.06 0.12 -0.05 0.01 -0.07 0.02 -0.06 0.07 -0.05 0.05 -0.12 0.05 -0.11 -0.04 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 -0.02 -0.09 -0.12 0.03 0.00 0.14 0.01 -0.13 -0.14 0.06 -0.01 0.18 -0.07 0.11 -0.03 -0.06 0.08 -0.01 -0.03 0.02 0.05 -0.04 0.05 0.10 0.05 -0.08 -0.14 0.01 0.06 -0.03 0.17 -0.16 -0.01 -0.04 0.13 0.06 0.07 0.03 0.04 -0.14 -0.05 -0.03 0.05 0.10 0.12 0.10 -0.03 0.09 -0.01 0.01 0.02 0.00 0.00 -0.00 0.04 0.12 -0.18 0.16 0.33 -0.09 0.27 -0.07 -0.13 0.37 0.13 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.06 0.03 0.04 0.05 -0.03 -0.04 -0.06 0.03 0.04 0.05 -0.03 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.27 0.37 -0.23 -0.25 -0.34 0.21 0.28 0.36 -0.23 -0.24 -0.35 0.22 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.02 -0.00 -0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.05 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 0.03 0.08 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.01 -0.03 -0.09 0.00 0.01 0.03 0.01 -0.04 -0.10 -0.00 0.02 0.06 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.05 0.02 -0.01 0.06 -0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.19 0.51 0.04 -0.07 -0.17 -0.09 0.28 0.71 -0.03 0.01 0.02 -0.01 -0.00 -0.01 -0.03 -0.04 0.03 -0.04 -0.05 0.03 -0.04 -0.05 0.03 -0.04 -0.06 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 0.03 0.15 0.03 -0.08 0.06 0.02 -0.01 -0.00 -0.02 0.01 0.01 0.03 -0.02 0.02 -0.00 -0.00 -0.00 0.01 0.10 -0.07 -0.10 -0.04 -0.04 -0.06 0.05 -0.13 -0.00 0.09 -0.08 -0.00 -0.00 0.00 0.01 -0.09 -0.03 -0.00 -0.03 0.01 -0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.01 0.02 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.03 0.02 0.01 -0.00 -0.01 -0.02 0.01 0.01 0.02 0.01 0.00 0.01 -0.02 0.00 0.03 0.01 -0.00 0.01 -0.03 0.00 -0.02 0.01 -0.12 0.13 0.02 0.02 -0.41 -0.27 0.01 0.13 0.39 -0.03 0.34 -0.08 -0.01 0.08 -0.10 0.27 -0.22 -0.06 -0.06 0.20 0.05 0.20 -0.07 0.00 0.01 -0.01 0.02 -0.06 -0.03 0.00 -0.02 0.02 0.02 0.03 -0.10 -0.11 0.03 0.04 -0.01 -0.04 -0.06 0.05 -0.05 -0.07 0.03 -0.08 -0.06 0.06 -0.08 -0.06 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 -0.09 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.02 -0.02 0.01 0.01 -0.02 -0.02 0.03 0.06 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.09 0.11 -0.07 -0.04 -0.04 0.06 -0.05 -0.06 0.02 -0.05 -0.03 0.07 -0.06 -0.06 0.00 0.05 0.04 -0.03 -0.01 0.01 0.01 0.01 -0.04 -0.03 0.01 0.01 0.04 -0.00 0.04 -0.01 0.00 0.01 -0.01 0.03 -0.02 -0.01 -0.01 0.02 0.00 0.02 -0.01 -0.00 0.03 0.04 0.07 0.02 -0.13 -0.36 0.01 0.06 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.17 0.26 -0.12 0.18 0.24 -0.16 0.22 0.41 -0.21 0.23 0.39 -0.25 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.03 0.05 -0.00 0.00 0.00 -0.01 0.03 0.04 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.10 -0.16 0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.05 -0.05 0.01 0.01 0.03 -0.01 0.04 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.24 0.45 0.81 -0.03 0.07 0.13 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.05 0.00 0.01 -0.00 0.02 -0.06 -0.16 0.00 -0.00 -0.05 -0.01 0.04 0.11 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.04 -0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.00 -0.02 -0.00 0.02 -0.02 -0.02 -0.00 0.02 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.02 0.03 0.05 -0.13 0.32 0.85 -0.01 0.08 0.15 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.04 0.07 -0.02 0.04 0.05 -0.03 0.06 0.13 -0.06 0.07 0.12 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.18 0.06 -0.04 0.00 -0.04 0.03 0.00 0.00 -0.01 -0.01 0.02 -0.03 0.04 -0.03 0.02 0.01 0.01 0.08 -0.10 0.09 -0.07 -0.02 0.02 0.03 -0.15 0.07 -0.01 0.04 -0.16 0.02 0.00 -0.01 0.02 -0.10 0.02 -0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.01 0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.08 0.14 0.19 -0.05 0.33 0.22 -0.07 -0.22 -0.42 0.10 0.14 -0.27 0.06 0.01 -0.03 0.10 0.03 -0.09 -0.06 0.16 -0.08 0.31 -0.31 -0.13 -0.03 -0.01 -0.00 -0.02 0.00 0.00 -0.03 -0.04 -0.06 0.04 0.05 -0.00 -0.05 -0.01 0.10 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.00 0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 0.03 -0.01 0.02 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.09 -0.15 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.02 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.08 -0.14 -0.22 0.48 0.81 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.05 -0.03 0.01 -0.04 0.25 -0.02 0.01 -0.02 0.00 0.02 -0.00 0.01 -0.01 0.01 0.00 0.00 0.11 0.03 0.01 0.01 0.01 -0.09 -0.03 -0.03 -0.00 -0.04 -0.06 0.08 0.08 0.07 -0.00 -0.00 0.04 -0.07 -0.21 0.15 -0.08 -0.03 -0.14 0.04 -0.14 0.05 -0.05 0.01 -0.12 0.03 -0.01 0.03 0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 0.06 -0.05 0.01 -0.00 0.04 0.06 -0.03 -0.01 -0.06 -0.03 0.10 0.09 -0.09 0.02 -0.12 0.03 -0.03 0.01 0.05 -0.08 -0.05 -0.07 0.02 0.03 -0.09 -0.03 0.01 0.06 -0.20 0.01 0.01 -0.09 0.17 0.08 -0.23 0.06 0.07 -0.14 0.12 -0.28 0.33 0.15 -0.26 -0.10 0.03 -0.20 0.08 -0.02 0.05 -0.07 0.08 0.01 0.03 0.04 0.01 -0.02 -0.01 -0.01 0.07 0.08 -0.06 0.01 -0.10 -0.20 0.04 0.10 -0.23 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.03 -0.11 -0.10 -0.00 0.01 0.05 0.07 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.05 0.01 -0.01 0.16 -0.01 0.05 0.01 0.06 0.05 -0.10 0.00 0.02 0.00 -0.01 -0.03 0.11 -0.07 0.06 -0.03 -0.00 -0.04 0.02 -0.04 0.05 -0.02 0.04 -0.06 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.01 -0.01 0.03 0.02 -0.02 0.01 -0.03 0.01 -0.01 0.00 -0.06 0.09 -0.04 0.01 -0.02 -0.02 -0.00 0.07 0.09 -0.10 0.12 0.05 -0.02 0.16 -0.28 -0.18 0.40 -0.08 -0.10 0.20 -0.19 0.38 -0.46 -0.22 -0.08 -0.03 -0.02 -0.03 0.05 -0.02 0.05 -0.01 0.08 -0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.03 0.02 -0.01 0.01 -0.03 -0.05 0.01 0.03 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.07 -0.14 0.10 -0.17 -0.12 0.03 0.25 0.34 -0.14 -0.01 0.04 -0.02 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.02 -0.01 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.21 -0.09 0.13 -0.33 0.08 -0.14 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.05 -0.05 0.11 0.01 -0.03 -0.13 -0.04 0.03 -0.05 -0.03 0.08 -0.02 0.01 -0.06 0.06 -0.06 -0.01 -0.02 0.05 0.03 0.02 0.03 0.02 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.15 -0.41 0.17 -0.45 -0.15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.03 0.04 0.02 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.05 -0.01 -0.00 0.03 -0.01 0.01 -0.04 -0.00 0.09 -0.06 0.06 0.01 0.00 -0.00 -0.04 -0.06 -0.04 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.01 0.01 0.02 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.01 0.01 -0.00 -0.10 0.32 -0.16 0.02 0.07 0.02 -0.03 -0.05 -0.09 -0.20 -0.32 0.36 -0.08 0.07 -0.29 0.29 -0.22 -0.06 -0.12 0.32 0.09 0.20 0.01 0.04 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.02 0.01 0.03 0.00 0.01 -0.02 0.01 -0.09 -0.13 0.08 -0.11 -0.16 0.10 0.09 0.12 -0.07 0.10 0.14 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.04 -0.02 0.03 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 -0.02 -0.04 -0.06 0.04 -0.05 -0.07 0.04 0.04 0.05 -0.03 0.05 0.06 -0.03 -0.01 -0.02 0.01 -0.04 0.13 -0.06 0.01 0.02 0.00 -0.00 -0.02 -0.04 -0.08 -0.13 0.15 -0.03 0.03 -0.12 0.12 -0.09 -0.03 -0.05 0.13 0.04 0.08 0.01 0.02 0.02 0.02 0.03 -0.00 0.00 0.01 0.01 0.01 -0.03 0.00 0.01 -0.00 0.00 -0.00 0.00 0.22 0.32 -0.19 0.28 0.38 -0.23 -0.20 -0.28 0.16 -0.25 -0.34 0.21 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.00 0.02 -0.01 -0.00 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 -0.03 0.02 -0.01 0.00 -0.01 -0.10 -0.03 0.04 -0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.01 0.01 -0.05 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.04 -0.11 0.00 0.06 -0.04 0.04 -0.02 0.12 -0.01 -0.00 -0.01 -0.00 0.02 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.02 0.06 -0.05 -0.05 0.11 0.01 -0.02 -0.02 0.03 0.03 -0.01 -0.01 -0.01 0.02 -0.03 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 -0.10 0.25 0.69 -0.01 0.10 0.05 0.12 -0.26 -0.51 -0.02 -0.00 -0.01 -0.00 0.02 -0.01 -0.04 -0.04 0.03 0.00 0.00 -0.00 0.03 0.04 -0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.07 0.04 0.04 0.06 -0.04 0.05 0.07 -0.04 -0.04 -0.06 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.05 0.00 0.01 0.01 0.00 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.28 0.40 -0.23 -0.24 -0.32 0.19 -0.28 -0.39 0.23 0.23 0.32 -0.19 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.10 -0.01 -0.05 0.04 0.01 -0.03 -0.00 -0.00 -0.04 -0.00 0.03 -0.01 0.04 -0.03 0.02 -0.00 0.01 0.23 0.11 -0.05 0.01 -0.01 0.03 -0.05 -0.01 0.01 -0.01 -0.05 -0.07 0.11 0.05 0.05 0.00 0.03 0.03 0.00 0.00 0.00 0.01 -0.04 -0.10 -0.01 -0.16 0.04 -0.13 0.15 0.01 0.03 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.09 -0.07 -0.12 0.04 0.06 -0.18 -0.00 0.08 0.06 -0.06 -0.14 0.03 0.01 0.03 -0.12 0.14 0.01 0.01 -0.05 -0.05 -0.01 -0.05 -0.04 -0.01 0.21 0.61 -0.00 -0.14 0.13 -0.09 -0.04 -0.44 0.02 -0.01 0.04 0.00 -0.04 0.02 0.00 -0.00 -0.01 0.02 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 0.03 0.04 -0.06 0.02 0.00 -0.00 0.00 0.02 -0.10 0.03 -0.14 0.31 -0.22 0.03 -0.07 0.04 -0.10 0.11 -0.09 -0.00 -0.01 0.02 0.09 -0.02 0.06 -0.01 0.03 -0.00 -0.05 0.00 0.01 0.01 0.02 -0.02 0.02 -0.04 0.01 0.01 0.00 -0.01 -0.01 0.05 -0.02 0.05 -0.04 0.03 -0.01 0.01 -0.00 -0.02 -0.16 0.10 0.09 0.03 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.09 -0.00 0.42 0.22 -0.05 -0.15 -0.04 -0.10 -0.01 0.26 -0.03 0.00 -0.02 0.01 -0.01 -0.05 0.03 0.04 -0.08 0.03 -0.09 0.09 0.04 -0.04 0.03 0.04 -0.09 0.07 -0.03 0.06 -0.05 0.01 -0.13 -0.28 0.10 -0.09 -0.39 0.21 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.03 -0.01 0.12 0.06 0.24 -0.00 -0.14 -0.24 -0.02 -0.08 -0.15 0.06 0.05 0.16 -0.13 0.09 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 0.27 0.40 -0.27 -0.05 -0.41 -0.23 0.01 -0.29 -0.09 0.24 0.27 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.08 0.01 -0.26 -0.29 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.03 -0.02 0.01 -0.00 0.00 0.10 -0.14 0.00 0.01 0.04 0.04 -0.02 0.08 0.08 -0.03 0.38 0.30 0.04 0.02 0.04 -0.01 -0.07 0.02 -0.03 0.06 -0.03 0.01 -0.03 -0.01 0.01 -0.06 0.02 -0.05 0.06 -0.02 0.01 -0.00 0.01 -0.00 -0.04 0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.18 0.00 -0.09 0.02 0.11 -0.01 0.09 0.14 -0.11 -0.00 0.41 -0.12 0.29 0.03 0.11 -0.04 -0.04 -0.06 0.14 0.00 0.20 -0.14 -0.03 0.07 -0.00 0.13 0.15 -0.08 0.07 -0.02 0.08 -0.07 -0.03 -0.07 0.02 -0.01 -0.04 0.02 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 0.03 0.04 -0.08 0.01 -0.01 -0.01 0.00 0.05 -0.01 0.02 0.02 -0.06 0.04 -0.03 0.00 -0.01 -0.10 0.15 -0.14 -0.00 0.01 0.06 0.01 -0.13 0.11 -0.00 0.05 0.00 -0.01 0.03 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 0.01 -0.06 0.02 0.01 -0.06 0.02 0.01 0.04 -0.01 0.00 0.01 -0.00 0.01 0.16 -0.10 -0.04 -0.04 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.07 0.02 0.22 0.32 0.10 -0.38 -0.19 -0.27 -0.03 0.34 0.00 -0.01 -0.01 -0.02 0.05 -0.14 0.03 0.04 -0.08 0.08 -0.10 0.14 0.07 0.08 -0.07 0.06 0.10 -0.08 0.04 0.15 0.17 -0.06 0.16 0.31 -0.12 0.00 0.08 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 0.02 0.04 0.00 0.01 0.04 0.03 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.03 -0.02 0.00 -0.01 0.00 -0.14 -0.05 0.08 -0.01 -0.02 -0.03 0.03 0.03 -0.05 0.01 -0.04 -0.02 -0.01 0.00 -0.03 0.00 0.01 0.01 -0.10 0.18 -0.07 0.02 -0.12 0.06 0.05 -0.12 0.05 -0.03 0.12 -0.05 -0.00 -0.02 0.01 -0.01 -0.05 0.03 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.08 -0.10 -0.10 0.19 0.04 0.01 -0.01 -0.01 0.00 0.01 -0.06 -0.03 -0.03 0.04 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 -0.02 0.30 -0.19 0.05 0.58 -0.21 0.16 0.22 0.38 -0.13 -0.08 -0.12 0.04 -0.01 -0.06 0.03 0.02 -0.02 -0.02 0.02 -0.00 0.02 0.01 -0.01 0.01 0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.03 0.02 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.07 0.05 -0.00 0.01 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 0.02 -0.03 -0.03 -0.01 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.08 0.03 -0.04 -0.07 0.07 0.04 -0.01 -0.05 -0.10 0.05 0.03 0.10 0.27 -0.19 0.01 -0.01 0.11 0.08 -0.02 -0.02 -0.00 0.04 0.01 0.01 0.04 -0.02 -0.08 0.02 -0.03 0.06 0.09 -0.12 0.00 0.04 -0.06 0.05 0.00 0.05 0.03 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 -0.00 0.00 -0.30 0.26 0.10 -0.40 0.20 -0.16 -0.33 0.06 -0.30 -0.15 0.27 0.26 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.05 -0.05 -0.06 0.02 -0.02 0.04 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.00 0.01 0.24 0.18 -0.01 0.04 0.00 -0.07 -0.02 -0.08 -0.01 -0.02 0.01 0.06 -0.09 -0.11 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 0.02 -0.02 -0.01 0.00 0.01 0.03 -0.01 -0.01 -0.03 -0.07 0.05 -0.00 -0.02 0.36 0.29 -0.06 -0.04 0.01 0.10 0.04 0.03 0.14 -0.08 -0.27 0.07 -0.10 0.22 0.30 -0.42 0.00 0.13 -0.18 0.17 0.00 0.17 0.11 0.04 0.00 0.02 0.08 -0.00 0.01 -0.02 -0.01 0.00 -0.03 -0.05 0.02 0.01 0.00 -0.00 0.08 -0.07 -0.03 0.11 -0.06 0.04 0.09 -0.02 0.08 0.04 -0.07 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.03 -0.06 0.03 -0.03 0.05 -0.05 -0.02 0.05 -0.05 -0.03 -0.07 0.03 -0.02 0.02 0.01 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.34 0.33 0.16 0.45 -0.20 0.21 0.35 -0.17 0.14 -0.34 0.34 0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.00 -0.01 0.01 -0.01 -0.02 -0.13 0.07 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.03 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 -0.07 0.06 -0.11 0.14 -0.11 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.03 0.05 0.02 0.00 0.05 0.01 -0.01 -0.00 0.02 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.02 0.02 -0.01 0.02 0.01 0.01 -0.00 0.01 0.03 -0.00 0.01 0.00 0.00 -0.00 0.61 0.33 -0.01 0.05 0.57 -0.32 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.04 -0.00 0.02 0.03 0.04 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.11 -0.13 0.16 -0.14 0.06 -0.02 0.04 0.04 -0.01 0.01 -0.04 -0.01 -0.01 0.03 -0.16 0.03 -0.05 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.25 -0.25 0.33 -0.08 0.00 0.06 -0.03 0.04 0.03 0.07 0.07 -0.12 0.02 0.23 0.04 0.22 -0.17 -0.06 -0.23 0.48 0.23 0.03 0.27 0.16 0.08 0.01 0.05 0.13 -0.01 0.02 -0.05 -0.04 0.01 -0.04 -0.04 0.00 -0.00 -0.05 0.03 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.00 -0.03 0.01 0.01 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.02 -0.04 -0.09 -0.02 0.04 -0.01 0.00 0.01 0.08 0.01 -0.01 -0.03 -0.06 0.03 0.05 0.02 -0.03 -0.07 0.02 -0.02 0.06 0.03 -0.00 0.02 0.06 -0.02 -0.05 -0.02 -0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 -0.10 0.02 -0.01 0.01 0.01 -0.10 0.01 0.05 -0.11 0.06 0.17 -0.01 -0.06 -0.23 -0.07 -0.06 0.06 0.11 -0.21 0.01 -0.15 0.07 0.00 0.54 -0.05 0.10 0.28 0.02 0.03 -0.42 -0.38 0.11 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.04 0.00 -0.02 -0.00 -0.00 0.00 -0.04 0.03 -0.03 0.01 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.01 0.04 -0.08 -0.07 0.11 0.02 0.00 -0.00 0.13 0.04 -0.04 0.04 0.04 -0.01 0.02 0.04 -0.07 0.04 -0.01 0.01 -0.03 -0.01 0.00 -0.02 -0.04 0.01 0.02 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.04 0.02 0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.26 0.23 -0.16 0.00 0.08 0.24 -0.00 -0.10 -0.15 0.19 0.21 -0.01 -0.09 -0.38 -0.02 -0.18 0.08 0.10 -0.18 0.12 -0.22 0.22 0.07 -0.33 0.04 -0.06 -0.19 -0.01 -0.02 0.21 0.20 -0.06 -0.08 -0.10 0.04 0.02 0.03 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.03 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.04 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.02 0.02 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.06 0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.07 0.05 -0.00 0.02 -0.02 -0.02 0.02 -0.00 0.02 -0.03 -0.01 -0.05 0.00 0.03 0.05 0.00 -0.00 0.00 0.03 -0.04 0.02 -0.01 0.00 0.00 0.06 -0.01 -0.03 0.01 0.05 -0.02 0.00 -0.02 0.00 0.02 -0.01 -0.01 -0.03 0.05 0.02 0.02 0.02 0.01 0.05 -0.04 0.00 -0.14 0.03 -0.03 -0.09 -0.10 0.03 -0.02 -0.02 0.01 0.01 0.02 -0.01 0.33 -0.38 -0.25 0.42 -0.15 0.26 -0.35 0.11 -0.23 -0.19 0.26 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.04 -0.04 -0.00 -0.04 -0.05 -0.03 0.01 -0.00 -0.01 0.03 -0.02 -0.00 -0.02 0.01 0.02 -0.00 0.01 -0.06 0.18 0.19 0.08 -0.02 0.02 0.03 -0.05 -0.05 -0.03 0.01 -0.01 0.06 -0.00 -0.03 -0.07 -0.00 -0.01 -0.01 0.01 -0.00 0.05 0.01 0.02 -0.02 0.00 -0.00 -0.05 -0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.02 0.01 0.00 0.01 -0.00 0.03 -0.02 -0.00 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.02 0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.13 -0.16 0.07 -0.01 0.02 -0.02 0.27 -0.06 -0.15 0.04 0.23 -0.10 0.00 -0.10 0.02 0.09 -0.03 -0.04 -0.11 0.21 0.08 0.08 0.06 0.05 0.33 -0.06 -0.00 -0.12 0.02 -0.03 -0.36 -0.32 0.09 -0.10 -0.08 0.03 0.03 0.08 -0.04 -0.14 0.16 0.10 -0.17 0.06 -0.11 0.17 -0.05 0.11 0.10 -0.12 -0.09 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.04 -0.09 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.03 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.07 0.01 -0.01 0.00 0.00 0.00 -0.07 0.08 -0.04 -0.06 -0.10 0.03 0.03 0.01 -0.00 0.06 0.00 0.01 0.23 0.07 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.17 0.12 -0.00 -0.05 0.04 0.01 -0.05 0.03 -0.02 0.06 -0.06 -0.03 0.07 -0.04 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 -0.03 -0.00 0.02 -0.05 0.01 0.04 -0.00 -0.04 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.06 -0.10 0.04 -0.47 0.11 -0.11 -0.02 -0.09 0.04 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.11 0.11 0.03 -0.07 0.04 -0.02 0.45 -0.21 0.20 0.32 -0.32 -0.14 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.04 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.11 -0.09 0.08 -0.01 0.05 -0.04 -0.06 -0.01 -0.01 -0.05 -0.07 0.13 -0.01 -0.02 0.04 -0.05 0.03 -0.06 0.03 0.03 -0.04 0.11 0.01 -0.01 -0.01 0.01 -0.02 0.03 0.02 -0.00 0.01 0.01 0.00 -0.03 -0.03 0.01 -0.03 0.01 -0.01 0.02 -0.00 0.00 0.02 0.09 -0.05 -0.03 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.12 0.21 0.37 -0.16 -0.30 -0.36 0.06 0.30 0.01 -0.22 -0.00 0.01 0.05 -0.08 0.02 -0.07 0.02 0.01 -0.01 0.06 -0.04 0.07 0.03 -0.13 0.03 -0.05 -0.23 0.01 -0.03 -0.13 -0.08 0.01 0.24 0.26 -0.09 -0.12 -0.20 0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.02 0.03 0.03 0.01 0.03 -0.00 -0.00 -0.00 -0.13 -0.00 -0.05 0.06 -0.01 0.02 -0.02 0.06 -0.04 -0.17 -0.09 -0.12 -0.02 0.02 -0.02 0.06 0.04 0.06 -0.02 -0.02 0.02 0.19 0.08 0.01 0.03 -0.00 0.01 0.04 0.03 -0.00 0.06 -0.01 0.01 -0.05 -0.06 0.01 -0.08 0.01 -0.02 0.01 0.01 0.00 0.01 -0.07 0.04 0.02 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.15 -0.11 0.05 0.04 0.06 0.24 0.01 -0.20 -0.01 -0.04 0.01 -0.01 0.12 0.07 -0.03 0.03 0.01 0.03 -0.07 -0.05 -0.01 -0.04 -0.03 0.11 -0.01 0.04 -0.46 0.01 -0.07 -0.36 -0.27 0.06 0.31 0.17 -0.01 -0.08 -0.26 0.14 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.10 -0.04 0.01 0.07 0.01 0.01 -0.06 0.07 -0.06 0.07 0.06 0.05 0.02 0.00 0.00 0.06 0.02 -0.03 0.00 0.00 -0.00 -0.09 -0.04 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 -0.03 0.00 -0.00 0.02 0.03 -0.01 0.04 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.04 0.02 -0.00 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.05 0.04 0.03 0.01 -0.01 0.05 0.02 0.02 -0.01 0.11 -0.00 0.00 -0.12 -0.02 0.02 -0.00 -0.01 -0.02 0.04 0.02 0.02 0.01 0.01 -0.03 -0.00 -0.01 0.21 -0.00 0.03 0.15 0.10 -0.02 0.56 0.39 -0.05 -0.19 -0.50 0.25 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.28 -0.06 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.04 0.03 0.03 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.10 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.12 0.04 0.06 0.09 -0.02 -0.01 -0.01 -0.00 -0.07 -0.02 -0.01 -0.22 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.27 0.19 -0.01 -0.06 0.05 -0.00 -0.06 0.05 -0.00 0.05 -0.06 -0.05 0.07 -0.02 0.06 0.03 -0.02 0.00 0.01 0.00 0.01 0.05 0.00 -0.02 0.04 -0.01 -0.03 -0.00 0.03 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 -0.22 0.15 -0.09 0.48 -0.10 0.11 0.01 0.08 -0.02 0.02 0.02 -0.00 0.00 -0.01 0.01 0.03 -0.10 -0.09 0.09 -0.02 0.12 0.32 -0.18 0.10 0.29 -0.26 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.06 0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.06 -0.03 0.06 0.05 -0.04 -0.02 0.02 0.00 0.03 -0.04 0.04 0.03 -0.00 0.01 -0.01 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.17 0.09 -0.02 -0.03 -0.01 -0.06 0.02 0.06 -0.11 0.67 0.11 0.03 -0.65 -0.04 0.04 0.06 -0.05 -0.03 0.06 -0.03 0.08 -0.03 0.01 -0.05 0.02 -0.00 -0.05 0.00 -0.01 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.01 -0.00 0.09 0.04 0.00 0.13 0.05 0.01 -0.00 -0.08 0.05 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.05 -0.01 -0.01 -0.00 -0.00 0.00 -0.05 0.05 -0.03 0.00 0.00 -0.00 0.06 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.06 -0.05 0.01 -0.01 0.00 -0.00 -0.14 0.04 -0.06 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.05 -0.32 -0.02 0.12 0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.00 0.05 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.46 -0.08 0.09 -0.34 0.04 -0.06 0.14 0.13 -0.03 -0.09 -0.06 0.01 -0.36 -0.46 0.16 0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.05 0.01 -0.00 -0.04 -0.03 0.01 -0.09 -0.03 -0.01 -0.01 0.05 -0.03 0.04 -0.02 0.02 0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 -0.07 0.04 -0.02 -0.00 -0.00 0.00 0.09 0.04 -0.00 -0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.07 -0.09 0.02 0.01 0.00 0.00 0.09 -0.03 0.04 -0.02 0.02 0.02 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 0.02 -0.04 0.06 0.14 -0.00 -0.06 -0.08 0.02 0.07 -0.00 -0.03 0.01 0.01 -0.08 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 0.62 -0.11 0.12 -0.48 0.06 -0.09 0.22 0.21 -0.05 0.09 0.06 -0.01 0.22 0.27 -0.09 0.01 -0.03 -0.02 -0.02 0.00 -0.01 0.03 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.01 -0.02 0.00 0.00 0.02 -0.02 0.02 -0.03 0.00 -0.01 -0.03 0.02 -0.02 0.03 -0.05 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.01 0.01 0.02 -0.01 -0.11 0.29 -0.12 -0.00 -0.00 0.01 -0.08 -0.15 0.04 0.16 -0.09 0.05 0.17 -0.06 0.04 -0.08 -0.14 0.04 -0.05 0.22 -0.08 0.03 0.00 0.01 0.02 -0.02 0.02 -0.06 -0.13 -0.29 -0.07 0.12 0.11 0.14 -0.02 0.12 0.17 -0.04 0.14 -0.10 0.15 0.13 -0.06 -0.10 -0.23 0.05 -0.01 0.22 -0.07 -0.04 0.01 0.03 0.03 0.04 -0.01 -0.11 0.03 0.02 -0.18 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.02 0.01 -0.02 -0.00 0.16 -0.10 0.04 -0.04 -0.03 0.02 0.06 -0.01 0.02 0.07 0.03 -0.00 0.06 0.07 -0.03 -0.08 0.14 0.12 0.15 -0.03 0.14 -0.20 0.11 -0.08 0.16 -0.14 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.05 -0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.01 0.03 -0.01 0.01 0.03 -0.01 0.01 -0.02 -0.02 0.01 -0.01 0.04 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.06 -0.07 -0.04 -0.08 0.02 -0.05 -0.02 0.00 -0.02 0.01 -0.02 -0.03 0.04 0.07 0.16 0.01 -0.00 0.04 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.00 -0.28 0.32 0.20 0.37 -0.14 0.21 -0.41 0.15 -0.25 0.29 -0.35 -0.23 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.01 0.01 -0.03 -0.00 -0.00 0.01 -0.02 -0.01 0.01 -0.00 0.01 0.02 -0.00 -0.05 0.18 -0.07 -0.00 -0.00 0.01 -0.08 -0.12 0.03 0.12 -0.05 0.03 0.11 -0.03 0.02 -0.07 -0.09 0.02 -0.03 0.14 -0.05 0.02 -0.00 0.01 0.01 -0.01 0.01 0.07 0.09 0.19 0.03 -0.05 -0.05 -0.04 -0.00 -0.05 -0.11 0.04 -0.07 0.07 -0.10 -0.08 0.01 0.03 0.07 0.03 -0.01 0.16 -0.07 -0.02 0.02 0.05 0.01 0.00 -0.01 -0.09 0.02 0.02 -0.11 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.03 0.01 0.06 -0.02 0.02 0.02 -0.01 -0.00 0.04 0.01 0.00 0.03 0.03 -0.01 0.20 -0.23 -0.17 -0.31 0.11 -0.22 0.35 -0.14 0.20 -0.31 0.33 0.18 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.00 0.00 -0.00 -0.13 0.02 -0.05 0.06 -0.03 0.04 0.15 -0.04 0.06 0.01 -0.01 -0.00 -0.01 0.03 -0.05 0.05 0.00 0.03 0.02 0.06 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.12 0.01 -0.04 -0.02 0.07 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 -0.18 0.39 0.51 0.04 -0.19 -0.33 -0.00 0.07 -0.01 -0.31 0.06 0.04 -0.34 -0.01 0.06 0.03 -0.03 -0.03 0.01 -0.07 0.05 -0.07 -0.02 0.03 -0.01 0.01 -0.02 0.00 -0.00 0.01 0.01 -0.00 -0.18 -0.02 -0.04 -0.10 -0.12 0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 -0.04 -0.00 0.00 -0.00 -0.05 -0.02 -0.00 0.00 -0.02 0.01 0.08 -0.01 0.03 0.03 -0.04 0.06 0.02 -0.06 0.08 0.03 0.02 -0.01 -0.02 -0.09 0.02 -0.01 0.03 -0.02 0.02 0.01 -0.04 -0.02 -0.02 0.00 0.02 -0.00 0.00 0.03 -0.00 0.01 -0.02 -0.02 0.01 -0.00 0.02 -0.01 -0.07 0.02 -0.03 0.01 0.04 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.17 0.37 -0.41 0.23 -0.00 -0.11 -0.18 0.02 0.12 0.02 0.47 -0.09 -0.07 0.42 -0.02 -0.13 -0.02 0.05 0.04 0.02 0.12 -0.10 0.13 0.05 0.02 -0.01 -0.00 -0.06 0.01 -0.01 0.05 0.05 -0.01 -0.05 0.05 -0.04 -0.03 -0.06 0.03 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.03 0.00 -0.01 -0.03 -0.07 0.01 -0.01 -0.01 0.01 -0.04 0.02 -0.00 -0.01 0.00 0.04 0.01 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.44 0.77 -0.07 0.04 0.04 -0.04 -0.00 0.04 0.01 0.10 0.02 -0.04 0.36 -0.05 -0.08 0.10 0.01 0.02 0.01 -0.10 -0.16 0.02 0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.06 -0.06 0.08 0.04 -0.01 -0.06 0.00 -0.02 0.06 0.01 0.01 0.01 -0.03 0.01 -0.11 0.01 0.09 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.09 -0.02 0.04 -0.07 -0.08 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.16 -0.01 0.70 -0.20 -0.36 0.15 -0.05 -0.36 0.02 0.02 -0.02 -0.01 -0.04 -0.02 -0.08 0.03 0.01 0.01 0.04 0.03 -0.06 0.04 0.02 0.02 0.00 0.00 -0.00 0.01 -0.00 0.03 0.03 -0.01 -0.11 -0.19 0.07 0.00 0.13 -0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.08 -0.06 0.04 -0.09 -0.06 0.01 0.05 -0.00 0.02 0.04 0.02 -0.03 -0.00 -0.01 -0.02 -0.12 0.04 0.06 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.12 0.01 -0.04 0.08 0.09 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.06 0.11 0.16 -0.18 -0.13 0.70 0.00 -0.41 0.00 -0.00 0.01 -0.00 0.02 -0.01 0.02 -0.01 0.01 0.01 -0.03 -0.04 -0.01 -0.03 -0.02 0.02 -0.01 0.01 0.04 -0.01 0.01 -0.02 -0.03 0.01 0.19 0.26 -0.10 -0.03 -0.18 0.10 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.02 0.06 -0.02 -0.01 0.00 0.01 0.02 -0.07 0.02 0.00 -0.00 0.00 -0.07 0.07 0.03 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.10 -0.31 0.08 0.10 -0.03 -0.05 -0.01 -0.00 -0.02 -0.03 0.25 0.04 -0.03 0.39 -0.02 0.44 -0.27 0.02 0.03 -0.39 -0.18 0.25 -0.27 -0.21 -0.01 0.01 -0.00 -0.03 0.01 -0.01 0.03 0.04 -0.01 -0.02 -0.02 0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.06 -0.14 0.02 0.01 -0.00 -0.01 -0.03 0.06 -0.02 -0.01 0.01 -0.01 -0.04 0.13 0.00 0.03 0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.01 -0.00 0.03 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.14 0.55 -0.05 -0.04 0.03 0.02 -0.03 0.00 0.04 0.02 -0.18 -0.05 0.03 -0.33 0.05 0.18 -0.35 0.19 0.09 -0.36 0.00 0.10 -0.23 -0.27 0.02 -0.02 0.01 0.07 -0.03 0.02 -0.06 -0.08 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.01 0.02 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.02 0.02 -0.02 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.03 -0.04 0.01 -0.02 0.05 0.01 0.00 0.01 0.00 0.01 -0.03 0.01 -0.06 0.08 -0.04 0.00 -0.03 -0.00 0.17 0.02 0.02 -0.09 -0.08 0.02 -0.15 -0.07 0.01 0.16 0.05 0.00 -0.07 0.12 -0.05 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.07 0.08 -0.05 0.02 -0.08 0.06 0.01 -0.07 0.06 0.01 0.08 -0.05 0.02 -0.02 -0.03 -0.06 0.04 -0.19 -0.04 0.06 -0.04 -0.04 -0.08 0.01 0.01 0.00 0.11 0.00 -0.02 0.15 -0.03 -0.01 0.06 -0.05 -0.02 0.05 0.00 0.01 0.04 0.06 0.11 -0.13 0.06 0.34 -0.18 0.12 -0.30 -0.43 0.13 -0.03 -0.02 0.01 0.00 0.02 -0.01 -0.07 0.14 0.14 0.16 -0.02 0.16 0.18 -0.03 0.17 -0.09 0.16 0.15 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.04 -0.06 0.03 0.00 0.01 0.00 -0.10 -0.00 -0.01 0.04 0.05 -0.01 0.09 0.04 -0.00 -0.09 -0.03 -0.00 0.04 -0.07 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.06 -0.12 0.14 -0.08 0.03 -0.13 0.10 0.01 -0.11 0.10 0.03 0.13 -0.07 0.04 -0.03 -0.05 -0.13 -0.01 0.06 0.03 -0.02 0.03 0.02 0.04 -0.01 -0.01 -0.00 -0.05 0.00 0.01 -0.05 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.05 0.08 -0.03 -0.22 0.11 -0.07 0.18 0.26 -0.08 0.02 0.01 -0.00 -0.00 -0.01 0.01 -0.15 0.26 0.26 0.29 -0.04 0.28 0.27 -0.03 0.27 -0.14 0.26 0.25 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.06 0.09 -0.05 -0.02 -0.03 0.02 -0.02 0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.07 -0.08 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.07 0.04 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.31 0.69 -0.03 0.21 0.02 0.57 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.02 0.00 0.13 0.04 0.01 -0.01 -0.07 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 0.03 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.12 -0.08 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.04 -0.01 0.00 -0.04 -0.00 0.46 0.34 -0.37 -0.01 -0.27 -0.45 -0.05 0.35 0.31 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.11 -0.17 0.06 0.07 0.08 -0.03 0.05 -0.01 0.02 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.02 0.12 -0.06 -0.07 -0.08 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.46 0.05 0.69 0.09 0.30 -0.02 -0.01 0.02 0.01 -0.00 0.03 -0.00 -0.04 0.03 -0.01 0.05 -0.03 -0.06 -0.03 -0.03 0.03 -0.00 0.01 0.03 -0.00 0.00 0.02 0.02 -0.00 -0.20 -0.03 -0.03 0.04 0.22 -0.11 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.04 0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.05 0.08 -0.00 0.02 0.00 0.04 0.00 0.00 -0.08 -0.01 0.08 0.04 0.05 0.09 -0.18 0.27 -0.12 0.15 -0.36 0.49 0.62 0.17 0.17 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.08 0.02 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.01 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.00 -0.01 0.01 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.01 0.02 -0.02 -0.01 -0.02 -0.00 -0.01 -0.51 0.04 0.43 0.30 0.10 0.62 0.02 -0.04 0.02 -0.02 0.07 -0.07 -0.11 -0.01 -0.02 0.09 -0.01 0.02 0.08 -0.01 0.01 0.06 0.04 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.02 -0.01 0.02 -0.01 0.01 0.03 -0.01 0.01 0.02 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.03 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.12 0.09 -0.02 -0.00 -0.00 -0.00 -0.03 -0.12 0.04 -0.13 0.04 -0.03 -0.13 0.06 -0.04 -0.03 -0.08 0.03 0.15 0.01 0.02 0.00 -0.01 0.00 0.01 0.01 -0.00 0.04 -0.03 0.00 -0.02 0.03 0.04 -0.04 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.03 0.03 0.03 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.04 -0.00 0.02 0.20 -0.00 -0.17 -0.12 -0.04 -0.25 -0.00 0.01 -0.00 0.01 -0.02 0.02 0.03 -0.00 0.00 0.48 -0.07 0.09 0.43 -0.03 0.07 0.31 0.25 -0.06 0.01 -0.00 0.00 -0.00 -0.02 0.01 0.11 -0.11 -0.05 0.15 -0.06 0.07 0.15 -0.07 0.07 0.12 -0.12 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.03 0.00 -0.00 0.00 -0.00 0.02 0.05 -0.01 0.07 -0.01 0.01 0.04 -0.02 0.01 0.00 0.03 -0.01 -0.06 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.11 -0.07 0.00 -0.03 0.07 0.09 -0.07 -0.00 -0.09 -0.12 0.02 -0.10 -0.07 0.10 0.08 0.10 -0.07 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.20 0.03 -0.04 -0.15 0.01 -0.02 -0.11 -0.08 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.29 -0.28 -0.12 0.33 -0.15 0.13 0.41 -0.18 0.20 0.30 -0.32 -0.16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.11 -0.05 -0.00 -0.07 -0.11 0.05 -0.16 -0.09 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.27 0.15 -0.01 0.14 0.22 -0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.14 0.12 -0.03 0.12 0.01 0.07 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.42 -0.40 0.11 -0.15 -0.52 0.27 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.08 -0.29 0.12 0.00 0.00 0.00 0.10 0.22 -0.07 -0.10 0.17 -0.08 0.05 -0.18 0.07 -0.11 -0.32 0.10 -0.05 0.42 -0.15 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.05 -0.02 0.03 0.04 0.02 0.00 0.03 -0.02 -0.01 -0.04 0.01 -0.03 -0.04 0.01 0.03 0.06 0.00 0.01 0.02 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.32 0.11 0.01 -0.07 -0.18 0.06 0.43 0.19 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 -0.05 -0.02 -0.04 0.03 -0.01 0.05 -0.04 -0.01 -0.05 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.10 -0.00 0.02 0.00 -0.00 0.00 -0.10 -0.05 0.00 -0.18 0.01 -0.03 0.14 -0.02 0.03 0.12 0.03 0.00 -0.06 0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.12 0.12 0.05 0.21 -0.22 -0.10 0.22 -0.13 0.05 -0.20 0.13 -0.03 -0.20 0.20 0.08 0.09 -0.10 -0.06 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.22 -0.06 0.05 -0.15 0.04 -0.03 -0.03 -0.13 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.21 0.28 0.21 -0.22 0.02 -0.22 0.17 -0.00 0.20 0.17 -0.23 -0.18 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.04 0.01 -0.00 0.00 0.00 0.09 0.07 -0.01 0.10 0.02 0.01 -0.09 -0.02 -0.00 -0.09 -0.08 0.02 0.04 0.06 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.11 0.15 0.35 0.01 -0.12 -0.19 -0.16 -0.02 -0.22 0.15 0.01 0.20 -0.02 0.13 0.19 -0.09 -0.13 -0.31 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.09 0.05 -0.03 0.10 -0.07 0.03 0.08 0.10 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.23 0.14 -0.05 0.27 -0.18 0.01 -0.27 0.18 -0.03 0.26 -0.17 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.17 -0.00 -0.02 -0.00 0.00 -0.00 0.19 0.08 -0.01 0.30 -0.01 0.05 -0.29 0.03 -0.05 -0.23 -0.09 0.00 0.20 -0.04 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.14 0.04 -0.08 0.12 -0.09 -0.00 0.17 -0.06 0.10 -0.14 0.06 -0.07 -0.09 0.06 -0.02 0.06 -0.01 0.06 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.34 0.10 -0.08 0.33 -0.09 0.07 0.11 0.27 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 0.13 0.14 -0.22 0.08 -0.12 0.15 -0.04 0.10 -0.00 -0.05 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.26 -0.07 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.17 -0.02 -0.15 0.85 0.05 -0.37 0.03 0.04 0.07 -0.05 -0.02 0.01 0.01 0.04 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.03 0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 0.10 0.01 -0.04 -0.20 -0.28 -0.50 0.56 0.16 -0.08 -0.04 -0.32 0.41 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.02 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.90 0.24 -0.15 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 -0.02 -0.09 0.23 0.02 -0.10 -0.02 -0.02 -0.04 -0.12 -0.04 0.02 -0.00 -0.03 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.02 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.00 -0.02 0.00 0.00 -0.00 0.25 0.38 0.64 0.41 0.11 -0.07 -0.04 -0.28 0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.37 -0.18 0.76 -0.02 0.49 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.05 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.12 0.03 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.01 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.64 0.17 -0.08 0.04 0.46 -0.56 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.01 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.08 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.67 0.07 0.69 0.21 0.02 -0.10 0.01 0.01 0.02 0.05 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.08 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.20 0.09 -0.43 -0.03 0.86 -0.12 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.00 -0.06 -0.00 0.01 0.01 -0.01 0.03 0.04 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.49 0.03 0.63 0.04 -0.12 -0.15 0.11 -0.33 -0.41 0.09 0.01 0.12 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.04 -0.05 -0.00 0.01 0.01 0.03 0.00 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.13 0.01 0.17 -0.17 0.48 0.58 0.03 -0.08 -0.10 -0.35 -0.03 -0.46 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.01 -0.00 -0.01 0.00 -0.05 0.05 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.10 0.41 -0.14 0.03 0.10 -0.04 0.63 -0.55 0.29 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.04 0.00 -0.01 -0.01 0.02 -0.04 -0.05 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.32 0.02 0.42 -0.04 0.10 0.12 -0.17 0.49 0.60 0.14 0.01 0.18 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.08 0.03 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.23 0.91 -0.31 -0.09 0.07 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.02 -0.00 0.01 0.01 -0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 -0.03 -0.04 -0.00 0.01 0.02 -0.04 -0.00 -0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 -0.01 -0.13 -0.13 0.36 0.43 0.05 -0.14 -0.17 0.46 0.03 0.60 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.07 0.02 0.00 0.00 -0.00 0.03 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.20 0.82 -0.28 -0.01 -0.04 0.01 -0.32 0.27 -0.15 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.02 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.04 0.04 0.90 -0.20 0.36 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.06 0.05 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.57 0.62 -0.52 0.06 -0.01 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 17 8 8 8 7 7 7 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 1 298.150 1.00000 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 17 17 8 8 8 7 7 7 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 34.96885 34.96885 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 405.06470 0.99996 0.0091 0.00149 -0.00916 0.99903 0.04296 -0.0011 -0.04297 0.99908 asymmetric 1 0.01842 0.00308 0.00286 0.38386 0.06418 0.05961 875458.4 16.80 29.11 32.41 41.88 51.37 64.27 93.89 113.91 135.32 172.53 193.19 230.43 254.38 265.21 275.75 332.35 351.09 367.79 392.08 430.50 457.58 487.19 511.50 557.41 566.43 585.66 611.03 613.62 665.32 675.51 688.16 744.23 761.43 841.18 890.79 907.84 925.20 931.19 957.42 974.27 995.38 1006.24 1035.41 1058.47 1081.09 1157.27 1178.02 1186.14 1209.50 1222.48 1239.50 1257.41 1264.87 1287.26 1292.86 1319.00 1334.78 1360.06 1383.76 1384.68 1408.02 1410.57 1420.95 1471.43 1476.20 1488.35 1525.08 1534.23 1567.16 1567.32 1621.30 1639.80 1641.25 1671.92 1674.65 1704.98 1707.17 1737.38 1744.23 1756.37 1766.97 1782.74 1807.06 1848.15 1853.89 1884.67 1894.07 1902.01 1916.16 1940.75 1961.86 1997.78 2007.47 2016.88 2038.51 2046.77 2057.02 2101.75 2121.12 2129.96 2135.39 2156.17 2157.37 2175.29 2202.85 2299.48 2329.02 2334.93 2356.21 4339.23 4359.02 4366.21 4457.00 4463.04 4468.29 4504.08 4559.12 4591.82 4595.80 4604.65 4611.39 4613.45 4614.51 4626.60 4671.52 4699.05 0.333445 0.356935 0.357879 0.275590 -2044.640870 -2044.617379 -2044.616435 -2044.698725 223.980 89.479 173.193 0.000 0.000 0.000 0.889 2.981 43.888 0.889 2.981 36.635 222.203 83.518 92.670 1 0.593 1.987 7.703 2 0.593 1.986 6.612 3 0.593 1.985 6.398 4 0.593 1.984 5.889 5 0.594 1.982 5.484 6 0.595 1.980 5.040 7 0.597 1.971 4.291 8 0.600 1.963 3.911 9 0.603 1.953 3.574 10 0.609 1.933 3.102 11 0.613 1.919 2.884 12 0.622 1.891 2.548 13 0.628 1.871 2.362 14 0.631 1.861 2.284 15 0.634 1.851 2.212 16 0.653 1.794 1.871 17 0.659 1.773 1.773 18 0.666 1.753 1.691 19 0.676 1.724 1.580 20 0.692 1.675 1.421 21 0.704 1.639 1.320 22 0.719 1.598 1.219 23 0.731 1.564 1.142 24 0.756 1.497 1.010 25 0.761 1.484 0.986 26 0.772 1.455 0.937 27 0.787 1.417 0.876 28 0.788 1.413 0.870 29 0.820 1.333 0.759 30 0.827 1.318 0.739 31 0.835 1.298 0.715 32 0.872 1.212 0.616 33 0.884 1.185 0.589 34 0.942 1.065 0.477 35 0.979 0.991 0.418 0.408723e+27 26.611430 61.275081 0.563196e+11 10.750660 24.754308 0.100000e+01 0.000000 0.000000 0.320435e+09 8.505740 19.585191 0.226480e+08 7.355029 16.935581 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9743142 3.173E-9 2.247E-6 0.3334445 0.3569349 -2044.6173793 -2044.6164351 -2044.6987247 -18.0414026,14.393039,3.6483636,-21.7828578,1.521491,-0.6165576 C01 [X(C19H17Cl2N3O3)] -1.6620048 -1.2011744 0.9214489 -0.5066499 -0.1681615 0.4256928 -0.1842766 -0.1437986 0.1414968 0.478154 0.1505865 -0.6505972 -0.679754 -0.3263659 0.3644384 -0.3445465 -0.3594579 0.2308097 0.4130606 0.2494609 -0.3574854 -0.9274164 0.3382062 -0.2949948 0.3030555 -1.1543071 0.3904047 -0.2672465 0.3045838 -1.0828178 -1.0043003 0.2501181 -0.0847814 0.3201204 -1.2102815 0.073924 0.0147726 0.1308731 -0.798765 -3.0762887 -0.7759683 0.206478 -0.5488673 -0.5477903 0.2073504 0.2248875 0.2408173 -0.6714221 -0.8448909 -0.1425245 -0.3759264 -0.1168967 -0.2069193 -0.0095824 -0.2439167 -0.0510329 -0.1061092 -0.0407249 0.0607505 0.0261689 -0.0244766 -0.2709884 -0.0220196 -0.3153602 -0.0859694 -0.7218324 -1.0095693 -0.1575972 -0.0834999 -0.0280301 -0.4073858 -0.0374219 0.0129161 -0.0034366 -0.6662332 1.4861607 -0.1753957 0.3005648 -0.1887074 1.1376622 -0.035221 0.3144045 -0.0921399 1.1969968 0.6490253 -0.3158448 0.1794619 -0.2650796 0.8507291 -0.4166027 0.056837 -0.1197211 0.3961908 0.6531777 0.1436037 0.139624 0.1516549 0.1524223 0.0682053 0.1495162 0.0740205 0.1819043 0.3836849 0.0412879 0.040205 -0.0972106 0.772384 -0.096098 0.1310819 -0.3073381 0.3611896 -0.5244925 -0.053676 0.1129682 -0.147941 -0.2487299 0.0541878 0.0253168 0.0876163 -0.4948854 0.0780303 -0.0523948 0.0562507 -0.0165593 -0.0336873 0.1028182 0.0164986 0.1157109 0.0078396 0.8769781 0.2653586 -0.5024949 0.2069831 0.0482555 -0.2379022 -0.4411796 -0.2504962 1.0294592 0.3162122 0.1101162 -0.1573046 0.0829001 -0.1064844 -0.0501602 -0.0642874 -0.024371 0.0203877 -0.7720882 -0.1431142 0.0278255 -0.1904389 -0.2048489 0.0012779 0.2605851 0.0524596 -0.1596041 -0.5099089 -0.075247 0.019322 0.0358264 -0.1716715 -0.0062235 -0.4274289 -0.0864335 -0.1731124 2.5083119 0.5041168 0.2046255 0.1665345 0.1401442 0.0495124 0.5538379 0.1146004 0.4135364 0.7701022 0.144451 0.3242681 0.0791329 0.1190575 0.0250389 0.4509427 0.1369791 0.3789361 0.2898844 -0.0301808 -0.1149268 0.0095784 -0.003004 0.0364567 -0.1566549 -0.0274602 0.6436099 1.4356982 0.5038338 -0.508939 0.6520039 0.5600125 -0.2719932 -1.0123372 -0.3893481 0.3890225 -0.1651238 -0.0320932 -0.0406058 -0.1948444 -0.1385944 0.055389 0.1240409 0.0099362 -0.131964 -0.2539881 -0.0923031 0.022566 -0.0286748 -0.0182432 -0.0673478 0.0208692 -0.0029431 -0.1064805 -0.1627446 -0.0765908 0.0378538 -0.0947782 -0.020827 0.0034497 0.0216956 0.0056618 -0.1567486 -0.1572348 -0.1101138 0.0099958 -0.1381485 -0.1068017 0.0627307 0.0112127 0.0395308 -0.1588618 0.7993022 0.4705857 -0.5605943 0.5138323 0.3763026 -0.3615254 -0.579173 -0.3630686 0.3704818 -0.1952517 -0.0133102 -0.0862512 -0.0653781 -0.0268667 0.0011823 -0.0585141 0.0055751 -0.0091914 -0.0485941 -0.0202859 -0.0075221 0.0381464 0.056483 -0.0346568 0.0376775 -0.0877229 0.0514172 0.0461833 -0.0520106 0.0205013 0.0268081 0.0936295 0.0424206 -0.0328579 0.0611478 0.0229051 -0.0521195 0.1059442 0.0500228 0.0618997 0.0260236 0.0021038 0.0327107 -0.0242266 0.0820953 -0.0753697 -0.1597942 -0.0576607 -0.0678255 -0.0899292 -0.0118724 -0.0579664 -0.0023197 0.0181317 0.0001783 0.1222385 0.0012898 0.1035168 -0.0736778 0.0497158 0.0154921 0.0142265 0.0838621 -0.1180825 -0.0884623 -0.0406515 -0.056442 0.0657965 0.0059054 -0.091459 -0.0087013 0.0277036 0.0942764 -0.030246 0.0386708 0.0008642 0.0340396 -0.0997938 0.0208247 -0.0436798 -0.1332429 0.1587848 -0.0258934 0.0175765 -0.0224996 0.1543777 0.0241902 -0.0146456 0.0156711 0.0083055 0.1141591 -0.0078061 -0.0193598 -0.0067282 0.1925732 0.0147772 -0.0358016 0.0158346 0.0258596 0.037889 -0.0215021 0.0487303 -0.018525 0.1859038 0.0276589 0.1027633 0.0401751 0.0679438 0.0842276 -0.0011571 0.0184464 -0.0024793 0.20223 0.0034005 0.042558 0.0063923 0.1134991 0.0195229 -0.0131388 0.0423177 -0.0034861 0.1874534 0.0034925 0.0352827 -0.0040901 0.0890745 0.0307526 0.0506387 0.076397 0.0664453 0.104748 -0.0012397 0.0828872 0.0072205 0.1384075 0.1421192 -0.0014278 0.0357055 0.0006291 -0.0179454 0.0493732 0.0409543 0.0529323 0.1519258 0.1197212 -0.0033214 0.0263991 -0.0057233 -0.0030599 0.04013 0.0283456 0.0470719 0.1600927 0.0302102 0.0546779 0.0611465 0.0386314 0.1050716 -0.0077424 0.078703 -0.0045855 0.1485752 456.7405465|37.9612104|303.2248032|-32.0306691|-30.1653575|344.3571464 0.000002783 -0.000003517 -0.000000531 -0.000002857 0.000006511 -0.000000775 0.000000522 0.000000284 -0.000002331 -0.000003282 -0.000003571 0.000003129 0.000002953 0.000003024 -0.000001887 -0.000000340 -0.000004398 0.000004869 0.000003882 -0.000004601 -0.000002310 0.000003032 -0.000001522 -0.000000050 0.000003594 -0.000002624 0.000001817 -0.000000848 0.000000089 0.000001300 0.000001489 0.000001284 -0.000001612 -0.000001851 -0.000001549 0.000001495 -0.000000727 -0.000000848 0.000000100 -0.000001927 0.000000523 0.000001839 -0.000000042 -0.000002717 -0.000000778 0.000001182 0.000000874 -0.000000740 0.000002431 -0.000000296 -0.000001040 -0.000000422 0.000000573 -0.000001477 -0.000001534 -0.000001465 -0.000000926 -0.000000900 -0.000002019 -0.000003108 0.000001913 -0.000003555 0.000000522 -0.000001847 0.000004117 0.000000681 -0.000002154 0.000000808 0.000001399 0.000001107 0.000002765 -0.000003547 -0.000001271 0.000002786 0.000000180 -0.000001369 0.000004694 -0.000001589 -0.000000337 0.000005247 -0.000000699 -0.000000954 -0.000001130 0.000001982 0.000001472 -0.000001033 -0.000001075 0.000002793 -0.000002519 -0.000000906 -0.000000352 -0.000003542 0.000003366 -0.000001238 -0.000001904 0.000002142 -0.000002847 -0.000000949 0.000003067 -0.000002156 0.000000422 0.000001863 -0.000001846 0.000000658 0.000001973 -0.000000180 0.000001060 -0.000000452 0.000001446 -0.000001515 -0.000001165 -0.000000890 0.000002256 -0.000000719 0.000001182 -0.000001709 -0.000000404 0.000001856 -0.000004986 0.000000390 -0.000000949 0.000002013 -0.000000211 0.000002030 0.000003278 -0.000002360 -0.000002459 0.000003732 0.000001290 -0.000000089 0.000004973 -0.000002709 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF108 octanol Redundant internal coordinates found in file. (old form). 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4251586153 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511352767 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.661331 0.000000 4.603216 10.175035 0.000000 3.075520 11.040783 2.270024 0.000000 5.018232 5.909185 6.347217 6.406707 0.000000 4.498703 12.517247 2.845573 2.853345 7.865025 0.000000 4.624754 13.583518 3.899532 3.163832 8.682935 1.360413 0.000000 6.576581 14.175134 4.126566 4.447995 9.918780 2.190677 2.258388 0.000000 3.206531 10.289953 1.424524 1.415703 5.729307 2.476831 3.340145 4.337684 0.000000 5.198215 10.710626 1.453415 2.309574 7.175520 3.540168 4.246887 4.330315 2.349325 0.000000 3.434494 11.258581 2.399589 2.417097 6.439643 1.451495 2.457668 3.602998 1.539586 3.473023 0.000000 4.237129 10.791157 2.314732 1.434225 6.787894 3.821338 4.185057 4.952809 2.277252 1.523477 3.568992 0.000000 2.781814 8.974914 2.427314 2.448298 4.192586 3.826107 4.680042 5.808583 1.536869 3.381928 2.532615 3.112697 0.000000 6.319106 10.040011 2.433090 3.653871 7.357569 4.939438 5.731122 5.532995 3.554501 1.512819 4.775671 2.568905 4.170028 0.000000 1.768754 9.047623 3.753748 3.048151 3.627041 4.588927 5.182639 6.704931 2.594201 4.556648 3.247881 3.904797 1.403261 5.390557 0.000000 4.046225 7.793989 2.729801 3.578600 3.685441 4.749370 5.791785 6.552786 2.537662 3.723746 3.513932 3.830687 1.398042 4.031815 2.383359 0.000000 2.682819 8.042065 4.857745 4.367605 2.346917 5.911190 6.546531 8.036522 3.872578 5.665453 4.516939 5.039834 2.442986 6.262580 1.389192 2.767535 0.000000 4.545315 6.581028 4.112402 4.764179 2.442391 6.040202 7.047260 7.910008 3.839589 5.017205 4.716580 4.989476 2.447254 5.130131 2.778952 1.390623 2.416378 0.000000 3.994334 6.733829 4.994594 5.072857 1.377206 6.527795 7.363578 8.563389 4.354088 5.850536 5.120142 5.492047 2.817970 6.145055 2.402050 2.395829 1.392784 1.392110 0.000000 5.776213 12.922236 3.050113 3.744011 8.710516 1.345649 2.210260 1.325342 3.287606 3.609957 2.519518 4.339120 4.675150 4.813612 5.657322 5.326687 6.935696 6.666633 7.366573 0.000000 5.920492 14.493118 4.478910 4.090237 9.838041 2.094845 1.320697 1.362445 4.286649 4.616501 3.491931 4.812135 5.739360 6.000622 6.393456 6.724111 7.764478 8.044646 8.494682 2.101907 0.000000 6.285709 4.519441 6.944988 7.297277 1.391199 8.787581 9.701369 10.739235 6.573243 7.703941 7.397482 7.465461 5.072406 7.619031 4.774788 4.243259 3.610134 2.863862 2.389255 9.498689 10.786289 0.000000 6.755605 4.023789 7.058899 7.396550 2.415536 9.198622 10.086805 11.049794 6.832173 7.580817 7.884063 7.308042 5.414476 7.285549 5.244468 4.535703 4.216431 3.286322 3.063959 9.853440 11.117081 1.392387 0.000000 7.312195 4.025401 7.815528 8.381014 2.385884 9.569327 10.560625 11.497088 7.509616 8.700230 8.171805 8.609018 6.034737 8.583552 5.799385 5.106305 4.645343 3.731903 3.421036 10.212968 11.625328 1.389162 2.424430 0.000000 8.124762 2.730147 8.023092 8.565460 3.680219 10.324597 11.273544 12.081339 7.968669 8.486785 9.047766 8.343681 6.612643 7.984237 6.574880 5.591377 5.588005 4.375823 4.374687 10.873529 12.245407 2.404289 1.391663 2.798188 0.000000 8.597342 2.730350 8.703555 9.435244 3.662717 10.662526 11.705567 12.498676 8.563132 9.507806 9.305488 9.511209 7.135408 9.192264 7.030263 6.069929 5.922021 4.725503 4.635875 11.207153 12.715187 2.404247 2.799057 1.393954 2.430425 0.000000 8.934373 1.766635 8.779410 9.498609 4.142704 10.990132 12.014135 12.753182 8.748776 9.393713 9.682715 9.374364 7.366963 8.902785 7.342971 6.260270 6.295207 4.973259 4.999263 11.495502 12.984190 2.752808 2.399902 2.399582 1.392649 1.390717 0.000000 5.770963 11.750647 2.065735 2.748139 8.177272 3.270932 3.828586 3.526898 2.923587 1.095020 3.656207 2.159444 4.216623 2.160923 5.358231 4.666379 6.560958 6.006804 6.830395 3.068166 3.907412 8.747146 8.664479 9.710444 9.567294 10.531731 10.449057 0.000000 4.078197 10.874412 2.632286 3.339395 6.271551 2.077438 3.275937 3.970315 2.144803 3.956485 1.089997 4.329009 2.739498 5.054714 3.556982 3.354025 4.629853 4.474345 5.008287 2.731914 4.138775 7.147759 7.742586 7.762958 8.840402 8.863982 9.335691 4.185385 0.000000 2.738871 11.547163 3.351422 2.722867 6.335443 2.064728 2.561988 4.223955 2.180014 4.318549 1.086778 4.083457 2.787032 5.658920 3.004787 3.960208 4.247689 4.980407 5.090028 3.328644 3.798300 7.439625 8.020676 8.224602 9.266851 9.449120 9.899713 4.530318 1.773029 0.000000 4.778081 11.704886 3.247073 2.052772 7.723632 4.255641 4.309561 5.061441 3.197294 2.201828 4.282817 1.089054 4.122398 3.135946 4.758969 4.910867 5.905431 6.037544 6.458507 4.722698 4.779486 8.420491 8.197398 9.606761 9.222844 10.502707 10.311747 2.411674 5.149839 4.707909 0.000000 4.217742 9.932004 2.807978 2.087838 6.111421 4.709262 5.144330 5.997719 2.714427 2.178776 4.185646 1.096822 2.990529 2.682837 3.647542 3.510535 4.559645 4.458493 4.900693 5.283449 5.865956 6.704129 6.417623 7.914175 7.432269 8.764304 8.533145 3.057859 4.843245 4.616618 1.791172 0.000000 6.943879 10.646720 3.378438 4.168254 8.159028 5.619465 6.228494 5.976630 4.377004 2.145202 5.605457 2.866508 5.048655 1.094261 6.165076 5.003529 7.040739 6.042720 6.980594 5.460142 6.383490 8.393579 7.929724 9.419283 8.578476 9.979954 9.578920 2.498224 5.999497 6.439669 3.072118 2.960309 0.000000 6.100282 8.998597 2.701595 3.835012 6.503095 5.453348 6.304684 6.358222 3.625702 2.158113 5.000857 2.802511 3.819083 1.093138 4.965883 3.445779 5.640920 4.351372 5.373370 5.502878 6.750705 6.665063 6.248278 7.653924 6.914184 8.214738 7.864642 3.071195 5.212190 5.801742 3.533444 2.490747 1.777609 0.000000 7.038957 10.162839 2.700300 4.400388 7.819558 5.116624 6.039978 5.469987 4.044768 2.155813 5.050056 3.502394 4.693985 1.092762 6.020012 4.374943 6.867999 5.468289 6.626045 4.732338 6.169135 7.995046 7.720100 8.825523 8.319944 9.363125 9.114185 2.496461 5.137683 6.037449 4.075259 3.716080 1.770175 1.778187 0.000000 4.913019 7.957244 2.307066 3.813858 4.569548 4.680899 5.840315 6.219788 2.697612 3.305791 3.658519 3.830342 2.134754 3.385534 3.363943 1.081240 3.848770 2.135526 3.372983 4.985910 6.597988 4.907433 5.079332 5.653027 5.950184 6.454013 6.567888 4.201919 3.383462 4.352814 4.910091 3.632908 4.430782 2.872616 3.516422 0.000000 2.797800 8.379761 5.841095 5.074689 2.543987 6.636719 7.126064 8.794214 4.749474 6.590564 5.271584 5.814235 3.424514 7.237739 2.156946 3.849695 1.082194 3.392417 2.143998 7.751352 8.395201 3.896677 4.557221 4.889118 5.938625 6.199374 6.621489 7.456012 5.444958 4.817593 6.580600 5.319037 7.959497 6.617090 7.893931 4.930920 0.000000 5.627302 5.709071 4.699970 5.660054 2.722486 6.821168 7.910869 8.567518 4.686886 5.565301 5.556568 5.724813 3.420120 5.416660 3.860963 2.149237 3.401870 1.082100 2.158199 7.299862 8.831770 2.602707 2.926834 3.241463 3.748804 4.005647 4.200967 6.557865 5.191441 5.919409 6.778447 5.156620 6.326486 4.563236 5.612023 2.459238 4.291438 0.000000 6.226902 12.366260 2.858039 4.182361 8.525503 2.131215 3.236094 2.154377 3.439538 3.588556 2.841989 4.607075 4.667603 4.536994 5.804847 5.039109 6.980609 6.350422 7.209772 1.078130 3.159556 9.189883 9.541032 9.814668 10.470024 10.726916 11.014870 3.163657 2.689290 3.803926 5.140090 5.442865 5.289630 5.189461 4.243342 4.523600 7.880603 6.848581 0.000000 6.564074 15.486925 5.460321 4.835460 10.747783 3.135982 2.101220 2.155259 5.227517 5.435813 4.480226 5.500781 6.670078 6.801929 7.226966 7.714620 8.604553 9.025644 9.413224 3.144054 1.079519 11.731781 12.040098 12.606374 13.188638 13.714114 13.966439 4.658399 5.174870 4.651760 5.280759 6.565424 7.059982 7.592423 7.011109 7.619609 9.167045 9.840535 4.173367 0.000000 6.223467 4.885435 6.628978 6.747896 2.650907 8.799105 9.598223 10.628569 6.361892 6.992707 7.534506 6.574046 5.007086 6.718933 4.806676 4.292243 3.895445 3.239071 2.971160 9.494266 10.625068 2.149172 1.083456 3.401085 2.155430 3.882415 3.388999 8.084958 7.537322 7.662151 7.393498 5.618381 7.274113 5.680305 7.278292 4.882108 4.242343 3.139060 9.264856 11.502362 0.000000 7.246807 4.889546 7.985137 8.539116 2.599695 9.467300 10.455627 11.431582 7.587941 9.001976 8.053333 8.930260 6.129227 9.026708 5.821326 5.300808 4.675150 3.997803 3.590401 10.138681 11.541804 2.143256 3.399552 1.083215 3.881258 2.159424 3.389601 9.962492 7.569171 8.030442 9.946890 8.331678 9.925595 8.169829 9.231836 5.887552 4.848580 3.640318 9.752017 12.524243 4.284948 0.000000 8.671313 2.868345 8.365929 8.884502 4.562916 10.807002 11.726663 12.478161 8.401921 8.658313 9.594383 8.499115 7.132343 8.015908 7.158784 6.129315 6.264093 5.043740 5.126177 11.314314 12.652937 3.389835 2.152297 3.880870 1.082712 3.409327 2.155266 9.738856 9.456091 9.863077 9.307978 7.531144 8.490826 6.925688 8.379558 6.406436 6.628581 4.436652 10.915335 13.571655 2.490591 4.963960 0.000000 9.440986 2.870833 9.489120 10.323162 4.536790 11.368297 12.448991 13.180530 9.375888 10.362953 10.016782 10.442741 7.970589 10.044257 7.884695 6.883865 6.783403 5.570505 5.515080 11.871425 13.443417 3.388948 3.881707 2.154065 3.410118 1.082666 2.154292 11.359854 9.490363 10.160616 11.455890 9.738368 10.864276 9.094532 10.137221 7.213480 7.037222 4.813378 11.342825 14.459558 4.965076 2.495634 4.301308 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3838556 0.0641816 0.0596071 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. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.34D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.74D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 714 714 715 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97431416931 -2044.97431417 1 2.038183921895e+03 -1.015457308894e+04 3.398044782222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT702.100S Tue Jul 6 22:47:31 2021 GINC-CIBELES15 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF108 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9743142 RMSD=4.932e-09 Dipole=-1.6620044,-1.2011743,0.9214489 Quadrupole=-18.0413932,14.3930342,3.648359,-21.7828538,1.5214937,-0.6165559 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7009916757 0.9694209503 -2.9712262299 0 -7.2469242514 -2.7613434882 1.4650086464 0 2.4745374194 0.2424346377 1.5079162207 0 3.2820556222 -0.1415696346 -0.5785792388 0 -3.0359680664 -0.0056259204 -1.6321417754 0 4.1502606353 2.3321870949 0.5476195848 0 5.2150358765 2.3474563952 -0.2989875539 0 5.9067489244 2.5084810799 1.8448222207 0 2.368640838 0.6582503426 0.1495521743 0 3.3079882629 -0.9456837663 1.5863360397 0 2.7942622422 2.1356188858 0.0685912684 0 3.3725063877 -1.3856961577 0.1292125663 0 0.9249074374 0.4778503845 -0.3454805316 0 2.7016014345 -1.947007534 2.5445988439 0 0.5407265332 0.5938075282 -1.6901363115 0 -0.0896907 0.1924022446 0.5730139585 0 -0.7744778655 0.4131706004 -2.0993586141 0 -1.4162031023 0.0138419912 0.19576882 0 -1.7515979571 0.1198820918 -1.1511674847 0 4.584430334 2.4231126106 1.8180528526 0 6.2412309014 2.4575282781 0.5250560222 0 -3.9913135393 -0.6598510762 -0.8609477903 0 -3.8715340503 -2.0216695777 -0.5966658278 0 -5.0950862435 0.0646362101 -0.4290043839 0 -4.871784027 -2.6696872012 0.121873002 0 -6.1032958068 -0.5807482113 0.285208964 0 -5.9758430115 -1.939226536 0.5542533943 0 4.2995424168 -0.6298501732 1.9271282004 0 2.1139600681 2.7182245038 0.689761416 0 2.7428647083 2.5008878806 -0.9536723623 0 4.3118874941 -1.8635931786 -0.1450435481 0 2.5291679283 -2.0368440027 -0.1311831412 0 3.3386343475 -2.8348585427 2.6021966558 0 1.7062326007 -2.2506510039 2.2099458982 0 2.6225596258 -1.5207928271 3.547705121 0 0.1741371929 0.106088829 1.6180138166 0 -1.0508712283 0.4944491594 -3.1425007085 0 -2.169772665 -0.20366564 0.9412641703 0 3.9160276203 2.4228012965 2.6639850498 0 7.2579312883 2.5079830504 0.1657018211 0 -3.0040464285 -2.5668082809 -0.9490376049 0 -5.1626399305 1.1226968357 -0.6510365034 0 -4.7947372366 -3.7285700226 0.3342313302 0 -6.9697653682 -0.0293342912 0.6277564156 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF108 octanol Redundant internal coordinates found in file. (old form). 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2673.4251586153 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511352767 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.661331 0.000000 4.603216 10.175035 0.000000 3.075520 11.040783 2.270024 0.000000 5.018232 5.909185 6.347217 6.406707 0.000000 4.498703 12.517247 2.845573 2.853345 7.865025 0.000000 4.624754 13.583518 3.899532 3.163832 8.682935 1.360413 0.000000 6.576581 14.175134 4.126566 4.447995 9.918780 2.190677 2.258388 0.000000 3.206531 10.289953 1.424524 1.415703 5.729307 2.476831 3.340145 4.337684 0.000000 5.198215 10.710626 1.453415 2.309574 7.175520 3.540168 4.246887 4.330315 2.349325 0.000000 3.434494 11.258581 2.399589 2.417097 6.439643 1.451495 2.457668 3.602998 1.539586 3.473023 0.000000 4.237129 10.791157 2.314732 1.434225 6.787894 3.821338 4.185057 4.952809 2.277252 1.523477 3.568992 0.000000 2.781814 8.974914 2.427314 2.448298 4.192586 3.826107 4.680042 5.808583 1.536869 3.381928 2.532615 3.112697 0.000000 6.319106 10.040011 2.433090 3.653871 7.357569 4.939438 5.731122 5.532995 3.554501 1.512819 4.775671 2.568905 4.170028 0.000000 1.768754 9.047623 3.753748 3.048151 3.627041 4.588927 5.182639 6.704931 2.594201 4.556648 3.247881 3.904797 1.403261 5.390557 0.000000 4.046225 7.793989 2.729801 3.578600 3.685441 4.749370 5.791785 6.552786 2.537662 3.723746 3.513932 3.830687 1.398042 4.031815 2.383359 0.000000 2.682819 8.042065 4.857745 4.367605 2.346917 5.911190 6.546531 8.036522 3.872578 5.665453 4.516939 5.039834 2.442986 6.262580 1.389192 2.767535 0.000000 4.545315 6.581028 4.112402 4.764179 2.442391 6.040202 7.047260 7.910008 3.839589 5.017205 4.716580 4.989476 2.447254 5.130131 2.778952 1.390623 2.416378 0.000000 3.994334 6.733829 4.994594 5.072857 1.377206 6.527795 7.363578 8.563389 4.354088 5.850536 5.120142 5.492047 2.817970 6.145055 2.402050 2.395829 1.392784 1.392110 0.000000 5.776213 12.922236 3.050113 3.744011 8.710516 1.345649 2.210260 1.325342 3.287606 3.609957 2.519518 4.339120 4.675150 4.813612 5.657322 5.326687 6.935696 6.666633 7.366573 0.000000 5.920492 14.493118 4.478910 4.090237 9.838041 2.094845 1.320697 1.362445 4.286649 4.616501 3.491931 4.812135 5.739360 6.000622 6.393456 6.724111 7.764478 8.044646 8.494682 2.101907 0.000000 6.285709 4.519441 6.944988 7.297277 1.391199 8.787581 9.701369 10.739235 6.573243 7.703941 7.397482 7.465461 5.072406 7.619031 4.774788 4.243259 3.610134 2.863862 2.389255 9.498689 10.786289 0.000000 6.755605 4.023789 7.058899 7.396550 2.415536 9.198622 10.086805 11.049794 6.832173 7.580817 7.884063 7.308042 5.414476 7.285549 5.244468 4.535703 4.216431 3.286322 3.063959 9.853440 11.117081 1.392387 0.000000 7.312195 4.025401 7.815528 8.381014 2.385884 9.569327 10.560625 11.497088 7.509616 8.700230 8.171805 8.609018 6.034737 8.583552 5.799385 5.106305 4.645343 3.731903 3.421036 10.212968 11.625328 1.389162 2.424430 0.000000 8.124762 2.730147 8.023092 8.565460 3.680219 10.324597 11.273544 12.081339 7.968669 8.486785 9.047766 8.343681 6.612643 7.984237 6.574880 5.591377 5.588005 4.375823 4.374687 10.873529 12.245407 2.404289 1.391663 2.798188 0.000000 8.597342 2.730350 8.703555 9.435244 3.662717 10.662526 11.705567 12.498676 8.563132 9.507806 9.305488 9.511209 7.135408 9.192264 7.030263 6.069929 5.922021 4.725503 4.635875 11.207153 12.715187 2.404247 2.799057 1.393954 2.430425 0.000000 8.934373 1.766635 8.779410 9.498609 4.142704 10.990132 12.014135 12.753182 8.748776 9.393713 9.682715 9.374364 7.366963 8.902785 7.342971 6.260270 6.295207 4.973259 4.999263 11.495502 12.984190 2.752808 2.399902 2.399582 1.392649 1.390717 0.000000 5.770963 11.750647 2.065735 2.748139 8.177272 3.270932 3.828586 3.526898 2.923587 1.095020 3.656207 2.159444 4.216623 2.160923 5.358231 4.666379 6.560958 6.006804 6.830395 3.068166 3.907412 8.747146 8.664479 9.710444 9.567294 10.531731 10.449057 0.000000 4.078197 10.874412 2.632286 3.339395 6.271551 2.077438 3.275937 3.970315 2.144803 3.956485 1.089997 4.329009 2.739498 5.054714 3.556982 3.354025 4.629853 4.474345 5.008287 2.731914 4.138775 7.147759 7.742586 7.762958 8.840402 8.863982 9.335691 4.185385 0.000000 2.738871 11.547163 3.351422 2.722867 6.335443 2.064728 2.561988 4.223955 2.180014 4.318549 1.086778 4.083457 2.787032 5.658920 3.004787 3.960208 4.247689 4.980407 5.090028 3.328644 3.798300 7.439625 8.020676 8.224602 9.266851 9.449120 9.899713 4.530318 1.773029 0.000000 4.778081 11.704886 3.247073 2.052772 7.723632 4.255641 4.309561 5.061441 3.197294 2.201828 4.282817 1.089054 4.122398 3.135946 4.758969 4.910867 5.905431 6.037544 6.458507 4.722698 4.779486 8.420491 8.197398 9.606761 9.222844 10.502707 10.311747 2.411674 5.149839 4.707909 0.000000 4.217742 9.932004 2.807978 2.087838 6.111421 4.709262 5.144330 5.997719 2.714427 2.178776 4.185646 1.096822 2.990529 2.682837 3.647542 3.510535 4.559645 4.458493 4.900693 5.283449 5.865956 6.704129 6.417623 7.914175 7.432269 8.764304 8.533145 3.057859 4.843245 4.616618 1.791172 0.000000 6.943879 10.646720 3.378438 4.168254 8.159028 5.619465 6.228494 5.976630 4.377004 2.145202 5.605457 2.866508 5.048655 1.094261 6.165076 5.003529 7.040739 6.042720 6.980594 5.460142 6.383490 8.393579 7.929724 9.419283 8.578476 9.979954 9.578920 2.498224 5.999497 6.439669 3.072118 2.960309 0.000000 6.100282 8.998597 2.701595 3.835012 6.503095 5.453348 6.304684 6.358222 3.625702 2.158113 5.000857 2.802511 3.819083 1.093138 4.965883 3.445779 5.640920 4.351372 5.373370 5.502878 6.750705 6.665063 6.248278 7.653924 6.914184 8.214738 7.864642 3.071195 5.212190 5.801742 3.533444 2.490747 1.777609 0.000000 7.038957 10.162839 2.700300 4.400388 7.819558 5.116624 6.039978 5.469987 4.044768 2.155813 5.050056 3.502394 4.693985 1.092762 6.020012 4.374943 6.867999 5.468289 6.626045 4.732338 6.169135 7.995046 7.720100 8.825523 8.319944 9.363125 9.114185 2.496461 5.137683 6.037449 4.075259 3.716080 1.770175 1.778187 0.000000 4.913019 7.957244 2.307066 3.813858 4.569548 4.680899 5.840315 6.219788 2.697612 3.305791 3.658519 3.830342 2.134754 3.385534 3.363943 1.081240 3.848770 2.135526 3.372983 4.985910 6.597988 4.907433 5.079332 5.653027 5.950184 6.454013 6.567888 4.201919 3.383462 4.352814 4.910091 3.632908 4.430782 2.872616 3.516422 0.000000 2.797800 8.379761 5.841095 5.074689 2.543987 6.636719 7.126064 8.794214 4.749474 6.590564 5.271584 5.814235 3.424514 7.237739 2.156946 3.849695 1.082194 3.392417 2.143998 7.751352 8.395201 3.896677 4.557221 4.889118 5.938625 6.199374 6.621489 7.456012 5.444958 4.817593 6.580600 5.319037 7.959497 6.617090 7.893931 4.930920 0.000000 5.627302 5.709071 4.699970 5.660054 2.722486 6.821168 7.910869 8.567518 4.686886 5.565301 5.556568 5.724813 3.420120 5.416660 3.860963 2.149237 3.401870 1.082100 2.158199 7.299862 8.831770 2.602707 2.926834 3.241463 3.748804 4.005647 4.200967 6.557865 5.191441 5.919409 6.778447 5.156620 6.326486 4.563236 5.612023 2.459238 4.291438 0.000000 6.226902 12.366260 2.858039 4.182361 8.525503 2.131215 3.236094 2.154377 3.439538 3.588556 2.841989 4.607075 4.667603 4.536994 5.804847 5.039109 6.980609 6.350422 7.209772 1.078130 3.159556 9.189883 9.541032 9.814668 10.470024 10.726916 11.014870 3.163657 2.689290 3.803926 5.140090 5.442865 5.289630 5.189461 4.243342 4.523600 7.880603 6.848581 0.000000 6.564074 15.486925 5.460321 4.835460 10.747783 3.135982 2.101220 2.155259 5.227517 5.435813 4.480226 5.500781 6.670078 6.801929 7.226966 7.714620 8.604553 9.025644 9.413224 3.144054 1.079519 11.731781 12.040098 12.606374 13.188638 13.714114 13.966439 4.658399 5.174870 4.651760 5.280759 6.565424 7.059982 7.592423 7.011109 7.619609 9.167045 9.840535 4.173367 0.000000 6.223467 4.885435 6.628978 6.747896 2.650907 8.799105 9.598223 10.628569 6.361892 6.992707 7.534506 6.574046 5.007086 6.718933 4.806676 4.292243 3.895445 3.239071 2.971160 9.494266 10.625068 2.149172 1.083456 3.401085 2.155430 3.882415 3.388999 8.084958 7.537322 7.662151 7.393498 5.618381 7.274113 5.680305 7.278292 4.882108 4.242343 3.139060 9.264856 11.502362 0.000000 7.246807 4.889546 7.985137 8.539116 2.599695 9.467300 10.455627 11.431582 7.587941 9.001976 8.053333 8.930260 6.129227 9.026708 5.821326 5.300808 4.675150 3.997803 3.590401 10.138681 11.541804 2.143256 3.399552 1.083215 3.881258 2.159424 3.389601 9.962492 7.569171 8.030442 9.946890 8.331678 9.925595 8.169829 9.231836 5.887552 4.848580 3.640318 9.752017 12.524243 4.284948 0.000000 8.671313 2.868345 8.365929 8.884502 4.562916 10.807002 11.726663 12.478161 8.401921 8.658313 9.594383 8.499115 7.132343 8.015908 7.158784 6.129315 6.264093 5.043740 5.126177 11.314314 12.652937 3.389835 2.152297 3.880870 1.082712 3.409327 2.155266 9.738856 9.456091 9.863077 9.307978 7.531144 8.490826 6.925688 8.379558 6.406436 6.628581 4.436652 10.915335 13.571655 2.490591 4.963960 0.000000 9.440986 2.870833 9.489120 10.323162 4.536790 11.368297 12.448991 13.180530 9.375888 10.362953 10.016782 10.442741 7.970589 10.044257 7.884695 6.883865 6.783403 5.570505 5.515080 11.871425 13.443417 3.388948 3.881707 2.154065 3.410118 1.082666 2.154292 11.359854 9.490363 10.160616 11.455890 9.738368 10.864276 9.094532 10.137221 7.213480 7.037222 4.813378 11.342825 14.459558 4.965076 2.495634 4.301308 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3838556 0.0641816 0.0596071 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. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.34D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.74D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 716 714 714 715 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97431416931 -2044.97431417 1 2.038183921895e+03 -1.015457308894e+04 3.398044782222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 1 Singlet-A 4.7072 263.39 0.0467 0.000 103 107 -0.14723 105 106 0.66273 -2044.80132642 2 Singlet-A 4.9864 248.65 0.2120 0.000 101 107 -0.10770 103 107 0.10609 104 106 -0.21716 105 107 0.59580 105 108 -0.16118 105 109 0.15492 3 Singlet-A 5.0356 246.21 0.1032 0.000 101 107 0.16226 103 107 -0.13809 103 109 0.12970 104 106 0.22181 105 107 0.32300 105 108 0.47509 105 109 -0.12911 4 Singlet-A 5.2740 235.08 0.0752 0.000 101 107 0.10010 103 106 0.18626 104 106 0.49048 104 108 -0.10220 105 107 0.12609 105 108 -0.39967 5 Singlet-A 5.3689 230.93 0.0184 0.000 103 106 -0.12195 104 106 0.25047 104 107 0.24393 105 109 0.57252 6 Singlet-A 5.5256 224.38 0.0342 0.000 101 107 -0.16634 103 106 -0.12467 103 107 -0.32764 103 108 0.15060 104 106 0.12282 104 108 0.47413 104 109 -0.13533 105 106 -0.16417 105 108 -0.13438 7 Singlet-A 5.5682 222.67 0.2259 0.000 103 106 0.54078 104 106 -0.13373 104 107 0.37094 104 109 -0.12274 8 Singlet-A 5.7063 217.28 0.0747 0.000 101 106 -0.18205 103 106 -0.25341 103 108 0.19082 104 107 0.41901 105 109 -0.22682 105 110 -0.26620 105 112 0.11278 9 Singlet-A 5.7548 215.45 0.0002 0.000 99 106 0.12199 100 106 -0.27710 100 108 -0.12546 102 106 0.54544 102 108 0.21618 103 108 -0.12402 10 Singlet-A 5.7689 214.92 0.0175 0.000 101 106 -0.16103 104 107 0.12826 104 109 0.28487 104 112 -0.12604 105 110 0.32282 105 111 0.36091 105 112 -0.25931 PT39832.500S Tue Jul 6 23:29:09 2021 GINC-CIBELES15 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF108 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9743142 RMSD=4.489e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7009916757 0.9694209503 -2.9712262299 0 -7.2469242514 -2.7613434882 1.4650086464 0 2.4745374194 0.2424346377 1.5079162207 0 3.2820556222 -0.1415696346 -0.5785792388 0 -3.0359680664 -0.0056259204 -1.6321417754 0 4.1502606353 2.3321870949 0.5476195848 0 5.2150358765 2.3474563952 -0.2989875539 0 5.9067489244 2.5084810799 1.8448222207 0 2.368640838 0.6582503426 0.1495521743 0 3.3079882629 -0.9456837663 1.5863360397 0 2.7942622422 2.1356188858 0.0685912684 0 3.3725063877 -1.3856961577 0.1292125663 0 0.9249074374 0.4778503845 -0.3454805316 0 2.7016014345 -1.947007534 2.5445988439 0 0.5407265332 0.5938075282 -1.6901363115 0 -0.0896907 0.1924022446 0.5730139585 0 -0.7744778655 0.4131706004 -2.0993586141 0 -1.4162031023 0.0138419912 0.19576882 0 -1.7515979571 0.1198820918 -1.1511674847 0 4.584430334 2.4231126106 1.8180528526 0 6.2412309014 2.4575282781 0.5250560222 0 -3.9913135393 -0.6598510762 -0.8609477903 0 -3.8715340503 -2.0216695777 -0.5966658278 0 -5.0950862435 0.0646362101 -0.4290043839 0 -4.871784027 -2.6696872012 0.121873002 0 -6.1032958068 -0.5807482113 0.285208964 0 -5.9758430115 -1.939226536 0.5542533943 0 4.2995424168 -0.6298501732 1.9271282004 0 2.1139600681 2.7182245038 0.689761416 0 2.7428647083 2.5008878806 -0.9536723623 0 4.3118874941 -1.8635931786 -0.1450435481 0 2.5291679283 -2.0368440027 -0.1311831412 0 3.3386343475 -2.8348585427 2.6021966558 0 1.7062326007 -2.2506510039 2.2099458982 0 2.6225596258 -1.5207928271 3.547705121 0 0.1741371929 0.106088829 1.6180138166 0 -1.0508712283 0.4944491594 -3.1425007085 0 -2.169772665 -0.20366564 0.9412641703 0 3.9160276203 2.4228012965 2.6639850498 0 7.2579312883 2.5079830504 0.1657018211 0 -3.0040464285 -2.5668082809 -0.9490376049 0 -5.1626399305 1.1226968357 -0.6510365034 0 -4.7947372366 -3.7285700226 0.3342313302 0 -6.9697653682 -0.0293342912 0.6277564156 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF108 octanol Redundant internal coordinates found in file. (old form). 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2673.4251586153 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511352767 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.661331 0.000000 4.603216 10.175035 0.000000 3.075520 11.040783 2.270024 0.000000 5.018232 5.909185 6.347217 6.406707 0.000000 4.498703 12.517247 2.845573 2.853345 7.865025 0.000000 4.624754 13.583518 3.899532 3.163832 8.682935 1.360413 0.000000 6.576581 14.175134 4.126566 4.447995 9.918780 2.190677 2.258388 0.000000 3.206531 10.289953 1.424524 1.415703 5.729307 2.476831 3.340145 4.337684 0.000000 5.198215 10.710626 1.453415 2.309574 7.175520 3.540168 4.246887 4.330315 2.349325 0.000000 3.434494 11.258581 2.399589 2.417097 6.439643 1.451495 2.457668 3.602998 1.539586 3.473023 0.000000 4.237129 10.791157 2.314732 1.434225 6.787894 3.821338 4.185057 4.952809 2.277252 1.523477 3.568992 0.000000 2.781814 8.974914 2.427314 2.448298 4.192586 3.826107 4.680042 5.808583 1.536869 3.381928 2.532615 3.112697 0.000000 6.319106 10.040011 2.433090 3.653871 7.357569 4.939438 5.731122 5.532995 3.554501 1.512819 4.775671 2.568905 4.170028 0.000000 1.768754 9.047623 3.753748 3.048151 3.627041 4.588927 5.182639 6.704931 2.594201 4.556648 3.247881 3.904797 1.403261 5.390557 0.000000 4.046225 7.793989 2.729801 3.578600 3.685441 4.749370 5.791785 6.552786 2.537662 3.723746 3.513932 3.830687 1.398042 4.031815 2.383359 0.000000 2.682819 8.042065 4.857745 4.367605 2.346917 5.911190 6.546531 8.036522 3.872578 5.665453 4.516939 5.039834 2.442986 6.262580 1.389192 2.767535 0.000000 4.545315 6.581028 4.112402 4.764179 2.442391 6.040202 7.047260 7.910008 3.839589 5.017205 4.716580 4.989476 2.447254 5.130131 2.778952 1.390623 2.416378 0.000000 3.994334 6.733829 4.994594 5.072857 1.377206 6.527795 7.363578 8.563389 4.354088 5.850536 5.120142 5.492047 2.817970 6.145055 2.402050 2.395829 1.392784 1.392110 0.000000 5.776213 12.922236 3.050113 3.744011 8.710516 1.345649 2.210260 1.325342 3.287606 3.609957 2.519518 4.339120 4.675150 4.813612 5.657322 5.326687 6.935696 6.666633 7.366573 0.000000 5.920492 14.493118 4.478910 4.090237 9.838041 2.094845 1.320697 1.362445 4.286649 4.616501 3.491931 4.812135 5.739360 6.000622 6.393456 6.724111 7.764478 8.044646 8.494682 2.101907 0.000000 6.285709 4.519441 6.944988 7.297277 1.391199 8.787581 9.701369 10.739235 6.573243 7.703941 7.397482 7.465461 5.072406 7.619031 4.774788 4.243259 3.610134 2.863862 2.389255 9.498689 10.786289 0.000000 6.755605 4.023789 7.058899 7.396550 2.415536 9.198622 10.086805 11.049794 6.832173 7.580817 7.884063 7.308042 5.414476 7.285549 5.244468 4.535703 4.216431 3.286322 3.063959 9.853440 11.117081 1.392387 0.000000 7.312195 4.025401 7.815528 8.381014 2.385884 9.569327 10.560625 11.497088 7.509616 8.700230 8.171805 8.609018 6.034737 8.583552 5.799385 5.106305 4.645343 3.731903 3.421036 10.212968 11.625328 1.389162 2.424430 0.000000 8.124762 2.730147 8.023092 8.565460 3.680219 10.324597 11.273544 12.081339 7.968669 8.486785 9.047766 8.343681 6.612643 7.984237 6.574880 5.591377 5.588005 4.375823 4.374687 10.873529 12.245407 2.404289 1.391663 2.798188 0.000000 8.597342 2.730350 8.703555 9.435244 3.662717 10.662526 11.705567 12.498676 8.563132 9.507806 9.305488 9.511209 7.135408 9.192264 7.030263 6.069929 5.922021 4.725503 4.635875 11.207153 12.715187 2.404247 2.799057 1.393954 2.430425 0.000000 8.934373 1.766635 8.779410 9.498609 4.142704 10.990132 12.014135 12.753182 8.748776 9.393713 9.682715 9.374364 7.366963 8.902785 7.342971 6.260270 6.295207 4.973259 4.999263 11.495502 12.984190 2.752808 2.399902 2.399582 1.392649 1.390717 0.000000 5.770963 11.750647 2.065735 2.748139 8.177272 3.270932 3.828586 3.526898 2.923587 1.095020 3.656207 2.159444 4.216623 2.160923 5.358231 4.666379 6.560958 6.006804 6.830395 3.068166 3.907412 8.747146 8.664479 9.710444 9.567294 10.531731 10.449057 0.000000 4.078197 10.874412 2.632286 3.339395 6.271551 2.077438 3.275937 3.970315 2.144803 3.956485 1.089997 4.329009 2.739498 5.054714 3.556982 3.354025 4.629853 4.474345 5.008287 2.731914 4.138775 7.147759 7.742586 7.762958 8.840402 8.863982 9.335691 4.185385 0.000000 2.738871 11.547163 3.351422 2.722867 6.335443 2.064728 2.561988 4.223955 2.180014 4.318549 1.086778 4.083457 2.787032 5.658920 3.004787 3.960208 4.247689 4.980407 5.090028 3.328644 3.798300 7.439625 8.020676 8.224602 9.266851 9.449120 9.899713 4.530318 1.773029 0.000000 4.778081 11.704886 3.247073 2.052772 7.723632 4.255641 4.309561 5.061441 3.197294 2.201828 4.282817 1.089054 4.122398 3.135946 4.758969 4.910867 5.905431 6.037544 6.458507 4.722698 4.779486 8.420491 8.197398 9.606761 9.222844 10.502707 10.311747 2.411674 5.149839 4.707909 0.000000 4.217742 9.932004 2.807978 2.087838 6.111421 4.709262 5.144330 5.997719 2.714427 2.178776 4.185646 1.096822 2.990529 2.682837 3.647542 3.510535 4.559645 4.458493 4.900693 5.283449 5.865956 6.704129 6.417623 7.914175 7.432269 8.764304 8.533145 3.057859 4.843245 4.616618 1.791172 0.000000 6.943879 10.646720 3.378438 4.168254 8.159028 5.619465 6.228494 5.976630 4.377004 2.145202 5.605457 2.866508 5.048655 1.094261 6.165076 5.003529 7.040739 6.042720 6.980594 5.460142 6.383490 8.393579 7.929724 9.419283 8.578476 9.979954 9.578920 2.498224 5.999497 6.439669 3.072118 2.960309 0.000000 6.100282 8.998597 2.701595 3.835012 6.503095 5.453348 6.304684 6.358222 3.625702 2.158113 5.000857 2.802511 3.819083 1.093138 4.965883 3.445779 5.640920 4.351372 5.373370 5.502878 6.750705 6.665063 6.248278 7.653924 6.914184 8.214738 7.864642 3.071195 5.212190 5.801742 3.533444 2.490747 1.777609 0.000000 7.038957 10.162839 2.700300 4.400388 7.819558 5.116624 6.039978 5.469987 4.044768 2.155813 5.050056 3.502394 4.693985 1.092762 6.020012 4.374943 6.867999 5.468289 6.626045 4.732338 6.169135 7.995046 7.720100 8.825523 8.319944 9.363125 9.114185 2.496461 5.137683 6.037449 4.075259 3.716080 1.770175 1.778187 0.000000 4.913019 7.957244 2.307066 3.813858 4.569548 4.680899 5.840315 6.219788 2.697612 3.305791 3.658519 3.830342 2.134754 3.385534 3.363943 1.081240 3.848770 2.135526 3.372983 4.985910 6.597988 4.907433 5.079332 5.653027 5.950184 6.454013 6.567888 4.201919 3.383462 4.352814 4.910091 3.632908 4.430782 2.872616 3.516422 0.000000 2.797800 8.379761 5.841095 5.074689 2.543987 6.636719 7.126064 8.794214 4.749474 6.590564 5.271584 5.814235 3.424514 7.237739 2.156946 3.849695 1.082194 3.392417 2.143998 7.751352 8.395201 3.896677 4.557221 4.889118 5.938625 6.199374 6.621489 7.456012 5.444958 4.817593 6.580600 5.319037 7.959497 6.617090 7.893931 4.930920 0.000000 5.627302 5.709071 4.699970 5.660054 2.722486 6.821168 7.910869 8.567518 4.686886 5.565301 5.556568 5.724813 3.420120 5.416660 3.860963 2.149237 3.401870 1.082100 2.158199 7.299862 8.831770 2.602707 2.926834 3.241463 3.748804 4.005647 4.200967 6.557865 5.191441 5.919409 6.778447 5.156620 6.326486 4.563236 5.612023 2.459238 4.291438 0.000000 6.226902 12.366260 2.858039 4.182361 8.525503 2.131215 3.236094 2.154377 3.439538 3.588556 2.841989 4.607075 4.667603 4.536994 5.804847 5.039109 6.980609 6.350422 7.209772 1.078130 3.159556 9.189883 9.541032 9.814668 10.470024 10.726916 11.014870 3.163657 2.689290 3.803926 5.140090 5.442865 5.289630 5.189461 4.243342 4.523600 7.880603 6.848581 0.000000 6.564074 15.486925 5.460321 4.835460 10.747783 3.135982 2.101220 2.155259 5.227517 5.435813 4.480226 5.500781 6.670078 6.801929 7.226966 7.714620 8.604553 9.025644 9.413224 3.144054 1.079519 11.731781 12.040098 12.606374 13.188638 13.714114 13.966439 4.658399 5.174870 4.651760 5.280759 6.565424 7.059982 7.592423 7.011109 7.619609 9.167045 9.840535 4.173367 0.000000 6.223467 4.885435 6.628978 6.747896 2.650907 8.799105 9.598223 10.628569 6.361892 6.992707 7.534506 6.574046 5.007086 6.718933 4.806676 4.292243 3.895445 3.239071 2.971160 9.494266 10.625068 2.149172 1.083456 3.401085 2.155430 3.882415 3.388999 8.084958 7.537322 7.662151 7.393498 5.618381 7.274113 5.680305 7.278292 4.882108 4.242343 3.139060 9.264856 11.502362 0.000000 7.246807 4.889546 7.985137 8.539116 2.599695 9.467300 10.455627 11.431582 7.587941 9.001976 8.053333 8.930260 6.129227 9.026708 5.821326 5.300808 4.675150 3.997803 3.590401 10.138681 11.541804 2.143256 3.399552 1.083215 3.881258 2.159424 3.389601 9.962492 7.569171 8.030442 9.946890 8.331678 9.925595 8.169829 9.231836 5.887552 4.848580 3.640318 9.752017 12.524243 4.284948 0.000000 8.671313 2.868345 8.365929 8.884502 4.562916 10.807002 11.726663 12.478161 8.401921 8.658313 9.594383 8.499115 7.132343 8.015908 7.158784 6.129315 6.264093 5.043740 5.126177 11.314314 12.652937 3.389835 2.152297 3.880870 1.082712 3.409327 2.155266 9.738856 9.456091 9.863077 9.307978 7.531144 8.490826 6.925688 8.379558 6.406436 6.628581 4.436652 10.915335 13.571655 2.490591 4.963960 0.000000 9.440986 2.870833 9.489120 10.323162 4.536790 11.368297 12.448991 13.180530 9.375888 10.362953 10.016782 10.442741 7.970589 10.044257 7.884695 6.883865 6.783403 5.570505 5.515080 11.871425 13.443417 3.388948 3.881707 2.154065 3.410118 1.082666 2.154292 11.359854 9.490363 10.160616 11.455890 9.738368 10.864276 9.094532 10.137221 7.213480 7.037222 4.813378 11.342825 14.459558 4.965076 2.495634 4.301308 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3838556 0.0641816 0.0596071 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. One-electron integral symmetry used in STVInt NBasis= 1222 RedAO= T EigKep= 1.07D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.64D-07 NBFU= 1217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1327 1324 1327 1327 1327 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97920349308 -2045.06232858161 -0.083125088530 -2045.06224930428 0.000079277333 -2045.06286862240 -0.000619318123 -2045.06291864949 -0.000050027092 -2045.06292557165 -0.000006922156 -2045.06292622981 -0.000000658164 -2045.06292626425 -0.000000034439 -2045.06292627038 -0.000000006127 -2045.06292627091 -0.000000000530 -2045.06292627067 0.000000000233 -2045.06292627092 -0.000000000250 -2045.06292627 12 2.037767107439e+03 -1.015471138639e+04 3.398511282029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT30022.500S Wed Jul 7 00:00:30 2021 GINC-CIBELES15 PAULAPLA 07-Jul-2021 0 Single Point difenoconazole_RR CONF108 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0629263 RMSD=4.263e-09 Dipole=-1.6437575,-1.1461063,0.8728481 Quadrupole=-18.0455003,14.1533337,3.8921667,-21.5624785,1.8325426,-0.4188561 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7009916757 0.9694209503 -2.9712262299 0 -7.2469242514 -2.7613434882 1.4650086464 0 2.4745374194 0.2424346377 1.5079162207 0 3.2820556222 -0.1415696346 -0.5785792388 0 -3.0359680664 -0.0056259204 -1.6321417754 0 4.1502606353 2.3321870949 0.5476195848 0 5.2150358765 2.3474563952 -0.2989875539 0 5.9067489244 2.5084810799 1.8448222207 0 2.368640838 0.6582503426 0.1495521743 0 3.3079882629 -0.9456837663 1.5863360397 0 2.7942622422 2.1356188858 0.0685912684 0 3.3725063877 -1.3856961577 0.1292125663 0 0.9249074374 0.4778503845 -0.3454805316 0 2.7016014345 -1.947007534 2.5445988439 0 0.5407265332 0.5938075282 -1.6901363115 0 -0.0896907 0.1924022446 0.5730139585 0 -0.7744778655 0.4131706004 -2.0993586141 0 -1.4162031023 0.0138419912 0.19576882 0 -1.7515979571 0.1198820918 -1.1511674847 0 4.584430334 2.4231126106 1.8180528526 0 6.2412309014 2.4575282781 0.5250560222 0 -3.9913135393 -0.6598510762 -0.8609477903 0 -3.8715340503 -2.0216695777 -0.5966658278 0 -5.0950862435 0.0646362101 -0.4290043839 0 -4.871784027 -2.6696872012 0.121873002 0 -6.1032958068 -0.5807482113 0.285208964 0 -5.9758430115 -1.939226536 0.5542533943 0 4.2995424168 -0.6298501732 1.9271282004 0 2.1139600681 2.7182245038 0.689761416 0 2.7428647083 2.5008878806 -0.9536723623 0 4.3118874941 -1.8635931786 -0.1450435481 0 2.5291679283 -2.0368440027 -0.1311831412 0 3.3386343475 -2.8348585427 2.6021966558 0 1.7062326007 -2.2506510039 2.2099458982 0 2.6225596258 -1.5207928271 3.547705121 0 0.1741371929 0.106088829 1.6180138166 0 -1.0508712283 0.4944491594 -3.1425007085 0 -2.169772665 -0.20366564 0.9412641703 0 3.9160276203 2.4228012965 2.6639850498 0 7.2579312883 2.5079830504 0.1657018211 0 -3.0040464285 -2.5668082809 -0.9490376049 0 -5.1626399305 1.1226968357 -0.6510365034 0 -4.7947372366 -3.7285700226 0.3342313302 0 -6.9697653682 -0.0293342912 0.6277564156