Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization tetraconazole CONF238 octanol EM64L-G16RevC.01 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2635464/Gau-13186.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2635464/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF238/op #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 tetraconazole CONF238 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7347 1.7283 1.3523 1.3605 1.3506 1.3514 1.4345 1.3351 1.3339 1.4431 1.337 1.3081 1.3102 1.3472 1.5366 1.5218 1.508 1.0933 1.0883 1.089 1.091 1.0922 1.3943 1.3923 1.3854 1.3842 1.0819 1.5288 1.3835 1.0811 1.3832 1.0809 1.0785 1.0905 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.7642 121.5605 109.7089 128.7281 102.7175 102.5172 112.9403 111.7405 105.4537 111.7188 106.2764 108.2491 113.8275 107.6971 108.0592 110.0892 110.1097 106.7835 106.3821 109.6863 110.4416 109.6429 112.473 108.1949 121.6581 121.7342 116.5889 120.4107 117.05 122.5391 122.3773 120.1844 117.4383 105.3174 112.4005 110.1751 111.8487 108.2939 108.708 118.6433 120.4753 120.8813 118.9162 120.1041 120.9794 110.1524 123.1538 126.6902 119.1624 119.9065 120.931 107.8714 108.9747 109.6171 108.6182 109.6215 112.0404 114.9039 121.8348 123.2581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -166.6803 74.8097 -44.3519 -49.0404 69.1957 -171.2777 -179.4112 0.0598 85.1634 -37.1843 -152.1987 -94.1984 143.454 28.4395 0.0034 179.357 179.4257 -1.2207 -0.1062 -179.4771 -0.0632 -179.3882 0.1087 179.4696 65.9994 -172.9794 -55.5063 -60.9693 60.0518 177.525 -178.3574 -57.3362 60.1369 63.4271 -178.0343 -57.6074 -169.5926 -51.0541 69.3728 -51.7236 66.8149 -172.7582 -83.0474 95.32 149.3252 -32.3074 32.6453 -148.9874 -0.6847 179.1114 -179.1319 0.6642 -179.2115 0.7016 -0.7655 179.1476 179.5988 -0.5018 -0.2038 179.6957 0.4049 -179.8005 -179.5104 0.2842 55.3036 -61.972 176.7846 -59.3979 -176.6734 62.0831 178.881 61.6054 -59.638 179.7428 -0.1933 -0.1562 179.9077 -179.8392 0.0964 0.3681 -179.6963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2316.0107117697 34 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= 588 RedAO= T EigKep= 1.06D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.24D-07 NBFU= 586 Berny optimization. local minimum Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00457 0.00577 0.00650 0.00748 0.01086 0.01499 0.01629 0.01794 0.02141 0.02248 0.02258 0.02280 0.02297 0.02304 0.02307 0.02323 0.02634 0.02658 0.03141 0.04093 0.04741 0.05065 0.05279 0.05513 0.05823 0.05996 0.06119 0.06917 0.08121 0.08282 0.09041 0.09788 0.11241 0.13045 0.13503 0.15853 0.15964 0.16001 0.16014 0.16023 0.16107 0.17395 0.18380 0.20130 0.21122 0.21600 0.22400 0.23231 0.23324 0.23336 0.24097 0.24307 0.24439 0.24801 0.24872 0.24985 0.25319 0.25851 0.26963 0.27544 0.29270 0.29924 0.31857 0.32336 0.32733 0.34125 0.34576 0.34723 0.34795 0.34891 0.35021 0.35084 0.35873 0.35896 0.35961 0.36157 0.36259 0.38551 0.40240 0.43563 0.44615 0.45668 0.47361 0.48067 0.48428 0.49087 0.49891 0.51689 0.54125 0.54842 0.55108 0.57441 0.59030 0.61786 0.64271 -2.51726609e-08 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 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 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 3.34033 3.33045 2.59217 2.61165 2.57673 2.57773 2.76261 2.52596 2.57047 2.75542 2.54486 2.49697 2.50529 2.57324 2.92520 2.88180 2.86552 2.06549 2.05700 2.05963 2.05959 2.05968 2.64750 2.64596 2.62869 2.62803 2.04622 2.90892 2.62438 2.04377 2.62397 2.04531 2.03909 2.06030 2.03991 2.04003 2.12018 1.91017 2.25213 1.79495 1.79648 1.95994 1.95146 1.83962 1.95523 1.85332 1.89667 1.98456 1.87103 1.88030 1.92186 1.91281 1.89051 1.85613 1.88826 1.89934 1.93793 1.96796 1.91151 2.12661 2.12130 2.03436 2.10532 2.03600 2.14184 2.13510 2.09202 2.05601 1.83132 1.96586 1.92029 1.95470 1.88206 1.90694 2.06451 2.10586 2.11281 2.07186 2.10297 2.10832 1.92340 2.14354 2.21625 2.07562 2.08889 2.11867 1.87966 1.90233 1.91631 1.90081 1.91648 1.94691 1.99979 2.12723 2.15616 -2.78700 1.41315 -0.66244 -0.90630 1.15315 -3.04598 -3.10616 -0.00163 1.54258 -0.58578 -2.61711 -1.55402 2.60080 0.56948 0.00081 3.14026 3.10171 -0.04203 0.00197 -3.13509 0.00037 -3.13897 -0.00152 3.13546 1.19829 -2.98495 -0.90703 -1.01687 1.08308 -3.12219 -3.07459 -0.97464 1.10327 1.12412 -3.10876 -0.95613 -2.94593 -0.89562 1.25701 -0.87786 1.17246 -2.95810 -1.42431 1.66972 2.64116 -0.54799 0.59896 -2.59020 -0.03201 3.10183 -3.12829 0.00556 -3.10384 0.02670 -0.00741 3.12313 3.13217 -0.00752 -0.00196 3.14154 0.00564 3.13952 -3.12512 0.00876 0.99562 -1.05062 3.11450 -0.99243 -3.03867 1.12645 -3.12086 1.11608 -1.00198 -3.14145 -0.00009 -0.00178 3.13958 3.13967 -0.00169 0.00581 -3.13555 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 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 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00000 -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 -0.00000 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 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -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 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 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 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00020 0.00018 0.00018 -0.00003 -0.00004 -0.00002 -0.00007 -0.00006 0.00003 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00004 0.00000 0.00004 0.00001 0.00007 0.00000 0.00001 0.00004 -0.00005 0.00002 -0.00008 -0.00005 -0.00006 -0.00006 -0.00002 -0.00004 -0.00008 -0.00005 -0.00006 -0.00011 -0.00009 -0.00009 -0.00012 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 0.00008 0.00010 0.00011 0.00013 0.00009 0.00011 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00018 -0.00018 -0.00020 -0.00017 -0.00017 -0.00019 -0.00018 -0.00018 -0.00020 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00005 -0.00004 0.00002 0.00001 0.00005 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00005 -0.00003 0.00004 0.00004 0.00002 -0.00001 -0.00008 0.00001 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00006 0.00003 -0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00004 -0.00004 0.00006 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00022 -0.00016 -0.00017 -0.00021 -0.00018 -0.00012 -0.00009 -0.00013 -0.00012 -0.00010 -0.00015 -0.00007 -0.00006 -0.00010 0.00012 0.00013 0.00007 0.00009 0.00010 0.00002 -0.00005 -0.00007 -0.00004 0.00005 0.00006 0.00003 0.00009 0.00008 0.00005 0.00011 0.00008 0.00005 0.00010 0.00029 0.00021 0.00024 0.00024 0.00015 0.00019 0.00026 0.00017 0.00021 -0.00000 -0.00003 0.00006 0.00003 0.00002 -0.00001 -0.00011 -0.00004 -0.00008 -0.00001 0.00005 0.00003 0.00002 0.00000 0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00010 -0.00011 -0.00008 -0.00012 -0.00013 -0.00010 -0.00019 -0.00020 -0.00018 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00007 -0.00007 0.00001 0.00001 0.00006 0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00007 -0.00002 0.00003 0.00002 0.00003 0.00001 -0.00008 0.00002 0.00000 0.00004 -0.00000 0.00002 -0.00000 -0.00005 0.00002 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00005 0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00024 -0.00022 -0.00014 -0.00016 -0.00019 -0.00009 -0.00010 -0.00014 -0.00005 -0.00006 -0.00010 0.00015 0.00014 0.00012 0.00010 0.00017 0.00002 -0.00004 -0.00003 -0.00009 0.00007 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00007 -0.00001 -0.00000 0.00004 0.00018 0.00011 0.00015 0.00012 0.00005 0.00009 0.00016 0.00009 0.00013 0.00008 0.00007 0.00017 0.00016 0.00012 0.00011 -0.00009 -0.00004 -0.00008 -0.00003 0.00004 0.00004 0.00003 0.00003 0.00006 0.00005 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 -0.00029 -0.00029 -0.00029 -0.00030 -0.00029 -0.00037 -0.00038 -0.00037 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 3.34038 3.33050 2.59224 2.61158 2.57674 2.57774 2.76267 2.52598 2.57048 2.75542 2.54484 2.49697 2.50529 2.57324 2.92519 2.88179 2.86552 2.06549 2.05699 2.05962 2.05958 2.05968 2.64749 2.64597 2.62869 2.62803 2.04622 2.90892 2.62437 2.04377 2.62397 2.04531 2.03909 2.06029 2.03991 2.04002 2.12019 1.91017 2.25212 1.79494 1.79647 1.95988 1.95144 1.83965 1.95525 1.85334 1.89668 1.98449 1.87106 1.88031 1.92189 1.91280 1.89052 1.85613 1.88821 1.89936 1.93793 1.96798 1.91154 2.12661 2.12131 2.03435 2.10531 2.03598 2.14186 2.13510 2.09203 2.05600 1.83133 1.96584 1.92024 1.95475 1.88210 1.90692 2.06449 2.10587 2.11282 2.07185 2.10298 2.10833 1.92341 2.14353 2.21625 2.07562 2.08887 2.11869 1.87967 1.90232 1.91631 1.90081 1.91647 1.94693 1.99979 2.12722 2.15616 -2.78701 1.41317 -0.66244 -0.90654 1.15293 -3.04612 -3.10632 -0.00182 1.54249 -0.58588 -2.61725 -1.55406 2.60074 0.56938 0.00096 3.14040 3.10182 -0.04193 0.00214 -3.13508 0.00033 -3.13900 -0.00160 3.13553 1.19827 -2.98497 -0.90701 -1.01685 1.08310 -3.12212 -3.07459 -0.97464 1.10331 1.12429 -3.10864 -0.95597 -2.94582 -0.89557 1.25710 -0.87770 1.17255 -2.95797 -1.42424 1.66979 2.64133 -0.54783 0.59907 -2.59009 -0.03210 3.10179 -3.12837 0.00552 -3.10380 0.02674 -0.00738 3.12316 3.13223 -0.00747 -0.00195 3.14154 0.00564 3.13952 -3.12512 0.00876 0.99533 -1.05091 3.11421 -0.99272 -3.03897 1.12615 -3.12123 1.11571 -1.00235 -3.14144 -0.00007 -0.00175 3.13962 3.13965 -0.00171 0.00579 -3.13557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000657 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.242145e-08 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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7676 1.7624 1.3717 1.382 1.3635 1.3641 1.4619 1.3367 1.3602 1.4581 1.3467 1.3213 1.3257 1.3617 1.5479 1.525 1.5164 1.093 1.0885 1.0899 1.0899 1.0899 1.401 1.4002 1.391 1.3907 1.0828 1.5393 1.3888 1.0815 1.3885 1.0823 1.079 1.0903 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 116.8853 121.4773 109.4445 129.0374 102.843 102.9306 112.2965 111.8103 105.4023 112.0264 106.1872 108.6712 113.707 107.2023 107.7334 110.1143 109.5957 108.318 106.3485 108.1894 108.8244 111.0354 112.756 109.5217 121.8457 121.5415 116.5603 120.6258 116.6543 122.7186 122.3322 119.8639 117.801 104.9271 112.6357 110.0245 111.996 107.8339 109.2594 118.2877 120.657 121.0552 118.709 120.4915 120.7981 110.2025 122.8157 126.9817 118.9245 119.6845 121.391 107.6966 108.9954 109.7967 108.9081 109.8062 111.5498 114.5793 121.8811 123.539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -159.6831 80.9677 -37.9551 -51.9271 66.0707 -174.5216 -177.9697 -0.0931 88.3834 -33.563 -149.9495 -89.0385 149.0151 32.6287 0.0462 179.9235 177.7146 -2.4081 0.1127 -179.6277 0.0211 -179.8497 -0.0869 179.6486 68.657 -171.0249 -51.9692 -58.2622 62.0559 -178.8884 -176.1609 -55.8428 63.2129 64.4071 -178.1186 -54.782 -168.7896 -51.3153 72.0213 -50.2975 67.1768 -169.4866 -81.6072 95.6678 151.3275 -31.3975 34.3177 -148.4073 -1.8339 177.722 -179.2376 0.3183 -177.837 1.5298 -0.4248 178.942 179.46 -0.4306 -0.1124 179.9969 0.3232 179.8813 -179.0561 0.5021 57.0448 -60.1961 178.4477 -56.8622 -174.1031 64.5407 -178.8123 63.9468 -57.4094 -179.992 -0.0053 -0.1018 179.8849 179.8897 -0.0969 0.333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0417624966 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342751 0.000000 6.926445 9.045683 0.000000 7.096430 9.377877 2.156782 0.000000 8.442583 11.433846 2.706095 2.712237 0.000000 6.898323 10.451426 2.759063 3.508753 2.184217 0.000000 5.096207 8.120295 2.233182 2.232773 3.493065 2.721014 0.000000 4.590627 6.686670 5.383759 4.237140 6.575590 6.248222 3.664244 0.000000 4.689073 5.925151 6.473620 5.431294 7.861305 7.502276 4.858540 1.333923 0.000000 6.660766 7.600273 6.173688 4.619055 7.231017 7.514662 5.035698 2.170503 2.238367 0.000000 3.071331 6.035023 4.195074 4.102923 5.856921 4.841494 2.367575 2.497126 3.259985 4.429436 0.000000 3.539800 6.744255 4.980707 4.198358 6.109444 5.351805 2.920938 1.443127 2.424268 3.576631 1.536648 0.000000 4.465940 6.756823 2.745616 2.908161 4.716997 4.006039 1.434540 3.092125 4.038753 4.497297 1.521850 2.549572 0.000000 2.720689 4.527073 5.170554 5.267578 7.176307 6.162296 3.717886 3.013819 3.161785 4.733290 1.508047 2.520356 2.507745 0.000000 1.734722 3.971975 6.368497 6.560542 8.293211 7.033614 4.815399 3.949489 3.838320 5.763724 2.534871 3.305526 3.761754 1.394328 0.000000 3.987184 3.979395 5.295672 5.401393 7.559910 6.844986 4.311710 3.357267 3.246904 4.490207 2.534041 3.412682 2.903587 1.392278 2.370734 0.000000 6.422043 9.110682 1.352301 1.360500 2.346100 2.341574 1.335059 4.528472 5.749485 5.440231 3.620507 4.062540 2.384008 4.867949 6.052236 5.218332 0.000000 2.667275 2.689118 7.431850 7.699623 9.530619 8.308106 6.074118 4.924731 4.490747 6.469336 3.821046 4.540853 4.895282 2.437499 1.385375 2.763761 7.250594 0.000000 4.492633 2.698922 6.518507 6.721402 8.887587 8.144094 5.674366 4.455112 3.988259 5.346640 3.817803 4.618935 4.258047 2.432776 2.758729 1.384190 6.557143 2.407213 0.000000 5.874957 7.628226 5.184169 3.634020 6.145594 6.274657 3.822364 1.336982 2.183978 1.310184 3.419143 2.506859 3.463972 4.067346 5.165661 4.127842 4.311960 6.100562 5.235658 0.000000 3.957772 1.728294 7.480344 7.752367 9.779774 8.787191 6.419175 5.122163 4.543180 6.273714 4.306746 5.068863 5.077900 2.798807 2.381355 2.383459 7.451153 1.383497 1.383227 6.115749 0.000000 7.133369 10.416196 2.364761 2.343935 1.350600 1.351446 2.330024 5.563896 6.862366 6.541904 4.660817 4.919444 3.688758 6.043606 7.086250 6.588586 1.528824 8.367430 7.941511 5.346609 8.728478 0.000000 5.982923 6.562727 6.830215 5.550127 8.141921 8.119107 5.491792 2.063661 1.308088 1.347221 4.275534 3.453895 4.713873 4.211649 5.015555 3.955755 6.147646 5.540189 4.586563 2.072848 5.338435 7.305520 0.000000 2.613543 6.464217 4.396905 4.573682 5.856453 4.473226 2.488338 3.383339 4.160613 5.417813 1.093295 2.109951 2.108072 2.121815 2.660692 3.355319 3.812561 4.023112 4.517196 4.330041 4.767651 4.572347 5.259155 0.000000 2.964202 6.609938 5.972096 5.254819 7.020703 6.082200 3.844650 2.054724 2.569156 4.167044 2.166690 1.088308 3.481448 2.770123 3.084809 3.831776 5.050465 4.268930 4.843196 3.273318 5.009339 5.777105 3.766470 2.416684 0.000000 4.213348 7.807175 4.716466 3.734925 5.381598 4.690435 2.568767 2.059827 3.254328 3.902398 2.167461 1.088993 2.767283 3.459668 4.247387 4.353611 3.593960 5.544885 5.626292 2.666505 6.115614 4.184421 4.088724 2.435882 1.747789 0.000000 4.624391 6.517094 2.636680 3.524173 4.992857 4.120959 2.074286 4.057710 4.844329 5.393330 2.150021 3.486058 1.091005 2.682336 3.820098 2.916852 2.787556 4.812422 4.117363 4.464234 4.916738 4.061233 5.527701 2.475113 4.297514 3.775867 0.000000 5.193878 6.779544 2.890768 2.598715 4.893691 4.653424 2.084501 2.812326 3.686864 3.727033 2.186220 2.816690 1.092173 2.867412 4.246287 2.805598 2.597688 5.232283 4.127795 2.857400 5.166966 4.062234 4.085789 3.043810 3.837162 3.096351 1.768408 0.000000 4.867483 4.812340 4.674269 4.671827 6.970676 6.543745 3.985860 3.236708 3.312786 3.983435 2.751496 3.535715 2.590010 2.150271 3.363997 1.081908 4.668452 3.845172 2.113443 3.663912 3.350150 6.131485 3.729115 3.707479 4.203298 4.333451 2.667520 2.130241 0.000000 2.790780 2.840680 8.364822 8.669229 10.395534 9.041824 6.938726 5.783148 5.297350 7.380079 4.680964 5.313109 5.844161 3.412033 2.146416 3.844798 8.159143 1.081063 3.389601 7.015892 2.148971 9.191473 6.381059 4.712987 4.868807 6.280226 5.745780 6.255500 4.926230 0.000000 5.573479 2.858991 6.875199 7.071422 9.324823 8.771454 6.306076 5.056645 4.521465 5.549604 4.674994 5.429524 4.873895 3.405122 3.839540 2.141281 7.035719 3.390102 1.080867 5.632404 2.149585 8.490730 4.845779 5.451588 5.744712 6.405777 4.685826 4.550082 2.424993 4.288201 0.000000 6.341574 8.457360 4.571264 2.767179 5.199347 5.544288 3.350379 2.127870 3.210661 2.137354 3.648557 2.838503 3.367697 4.591160 5.763374 4.736669 3.590813 6.815505 5.957313 1.078499 6.883426 4.494971 3.130400 4.435927 3.734860 2.602224 4.394883 2.800227 4.169105 7.742471 6.354966 0.000000 7.085601 10.698431 3.313036 2.657315 2.000554 2.001332 2.632060 5.329051 6.660115 6.328879 4.740704 4.672472 4.040091 6.213395 7.194051 6.874745 2.185794 8.527735 8.253938 5.101163 8.981089 1.090484 7.108697 4.631156 5.442802 3.768653 4.626665 4.399584 6.475039 9.312996 8.861301 4.212388 0.000000 6.611224 6.481519 7.781908 6.539054 9.169105 9.175929 6.527261 3.103422 2.089033 2.138546 5.191283 4.439716 5.664171 4.898276 5.558429 4.475572 7.170238 5.848450 4.813864 3.114312 5.497405 8.362474 1.078928 6.173218 4.624388 5.129378 6.398318 5.002878 4.307555 6.625810 4.920970 4.142788 8.180642 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3324855 0.1129592 0.1019086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400543 0.000000 7.069178 9.166331 0.000000 7.059393 9.361531 2.183633 0.000000 8.569115 11.541743 2.744452 2.707299 0.000000 7.179794 10.685349 2.771420 3.543432 2.202441 0.000000 5.151696 8.208503 2.253817 2.253998 3.519064 2.773910 0.000000 4.586951 6.658921 5.358919 4.094661 6.510249 6.375565 3.738946 0.000000 4.657059 5.907668 6.525809 5.356816 7.845167 7.675722 4.980336 1.360233 0.000000 6.642438 7.436407 6.104634 4.519596 7.157359 7.627744 5.144527 2.191860 2.257653 0.000000 3.110619 6.084862 4.230736 4.026234 5.884768 4.996691 2.391196 2.517371 3.324148 4.440532 0.000000 3.565009 6.780070 4.961300 4.038045 6.051630 5.479649 2.941556 1.458103 2.459179 3.613952 1.547947 0.000000 4.519007 6.822038 2.765180 2.883396 4.746051 4.099749 1.461912 3.124287 4.139594 4.520136 1.524985 2.552046 0.000000 2.758698 4.569165 5.223200 5.204053 7.221378 6.330512 3.753435 3.010627 3.210168 4.682748 1.516369 2.537655 2.521792 0.000000 1.767626 4.008873 6.464604 6.502848 8.376768 7.258070 4.859236 3.920638 3.815485 5.686144 2.550293 3.315917 3.789702 1.400994 0.000000 4.032666 4.018499 5.315466 5.344396 7.579038 6.969273 4.351558 3.359183 3.336167 4.405365 2.545828 3.435521 2.915340 1.400183 2.382762 0.000000 6.481736 9.182097 1.371719 1.382024 2.365417 2.364554 1.336681 4.501505 5.784721 5.435413 3.614260 4.007506 2.385628 4.879033 6.085167 5.222124 0.000000 2.695477 2.720708 7.540332 7.649768 9.624664 8.541221 6.128422 4.881947 4.445675 6.347284 3.842073 4.550868 4.932169 2.450413 1.391041 2.780166 7.294650 0.000000 4.538118 2.730917 6.562176 6.674068 8.925426 8.290873 5.724945 4.434434 4.033428 5.209716 3.835776 4.638115 4.282390 2.444873 2.771518 1.390695 6.577401 2.421898 0.000000 5.875575 7.511113 5.077251 3.467561 6.044906 6.367215 3.895868 1.346681 2.209836 1.325743 3.410303 2.532405 3.446213 4.008338 5.101909 4.031472 4.260758 6.006862 5.111888 0.000000 3.991577 1.762399 7.560706 7.700994 9.847502 8.980158 6.470637 5.076953 4.522750 6.119552 4.322556 5.076920 5.107249 2.806778 2.386342 2.391086 7.483803 1.388761 1.388547 5.990160 0.000000 7.253230 10.532364 2.386888 2.362754 1.363548 1.364075 2.348115 5.576549 6.919150 6.579664 4.703907 4.912351 3.723140 6.101109 7.173616 6.628603 1.539334 8.464232 7.997804 5.353086 8.805698 0.000000 5.950966 6.454618 6.850913 5.490067 8.115195 8.279803 5.627494 2.096471 1.321340 1.361703 4.325072 3.498830 4.799662 4.217717 4.961734 3.973156 6.187112 5.445188 4.545758 2.102323 5.242428 7.370193 0.000000 2.665510 6.530498 4.472383 4.520241 5.930482 4.671421 2.492257 3.402683 4.203687 5.440908 1.093008 2.118853 2.109405 2.134299 2.691011 3.369681 3.824485 4.060680 4.543356 4.342276 4.797666 4.640820 5.300846 0.000000 2.976956 6.667750 5.962619 5.086075 6.957404 6.217552 3.847779 2.061488 2.572589 4.206407 2.177134 1.088517 3.484097 2.802966 3.106708 3.878193 4.990444 4.294055 4.888662 3.308741 5.040122 5.760371 3.794938 2.416851 0.000000 4.278090 7.845305 4.641218 3.511170 5.268682 4.786092 2.548604 2.069316 3.280240 3.947936 2.171566 1.089909 2.733196 3.472988 4.276522 4.354619 3.482877 5.570982 5.630405 2.702442 6.124834 4.132218 4.132132 2.458877 1.765929 0.000000 4.715885 6.621683 2.689779 3.540209 5.062034 4.208916 2.078408 4.090356 4.955148 5.392377 2.169473 3.502252 1.089888 2.719907 3.885135 2.941412 2.810252 4.891416 4.164733 4.426127 4.982993 4.109001 5.608889 2.498132 4.320854 3.755464 0.000000 5.250120 6.874998 2.819670 2.496906 4.818232 4.661541 2.086486 2.827316 3.806771 3.726965 2.190753 2.796723 1.089937 2.905267 4.289815 2.858107 2.528448 5.290630 4.190826 2.784669 5.227068 4.016976 4.185770 3.042198 3.828768 3.010055 1.780374 0.000000 4.910121 4.854804 4.642753 4.614475 6.950099 6.609578 4.015376 3.261927 3.454334 3.926552 2.755501 3.558105 2.585983 2.154737 3.374689 1.082814 4.650005 3.862597 2.123957 3.571929 3.361671 6.140164 3.807014 3.708565 4.247697 4.317917 2.657055 2.179170 0.000000 2.811518 2.866064 8.492660 8.619634 10.508545 9.302919 6.994898 5.731349 5.221632 7.249370 4.703531 5.319850 5.884621 3.425909 2.153808 3.861664 8.211535 1.081517 3.404161 6.923116 2.155912 9.301997 6.260298 4.755988 4.886845 6.312265 5.833047 6.312881 4.944096 0.000000 5.620350 2.879023 6.906514 7.038359 9.353375 8.896609 6.363313 5.045676 4.588728 5.404907 4.697629 5.454223 4.902929 3.421362 3.853836 2.152436 7.058782 3.403237 1.082334 5.502454 2.153716 8.542367 4.819501 5.480058 5.796058 6.407860 4.731214 4.623072 2.445052 4.300186 0.000000 6.356665 8.316635 4.369709 2.520320 5.053520 5.594558 3.384562 2.133747 3.237068 2.154766 3.610119 2.859050 3.282420 4.501317 5.691682 4.586583 3.478881 6.713000 5.788207 1.079038 6.732708 4.473001 3.160492 4.435327 3.778797 2.647046 4.280294 2.609577 3.995035 7.651002 6.167516 0.000000 7.119229 10.760230 3.332845 2.682572 2.013685 2.014255 2.628663 5.341954 6.698464 6.423097 4.740975 4.636442 4.051254 6.225803 7.216248 6.889330 2.188863 8.558225 8.278115 5.164225 9.006583 1.090263 7.186747 4.633123 5.379830 3.699004 4.640989 4.356429 6.479855 9.346947 8.891970 4.294837 0.000000 6.565041 6.364954 7.824203 6.501426 9.152389 9.343869 6.672143 3.137373 2.101875 2.154940 5.248557 4.485451 5.766004 4.918656 5.505036 4.523585 7.225895 5.748623 4.799732 3.144567 5.407766 8.435736 1.079472 6.216904 4.651178 5.171601 6.501224 5.132235 4.427050 6.488287 4.930023 4.174197 8.262163 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385413 0.1106409 0.1006406 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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.9261273693 34 34 34 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 -0.0415851996 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 611 A 588 A 588 950 611 94 94 2301.5981693171 34 34 34 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 -0.0421578333 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 611 A 588 A 588 950 611 94 94 2300.4515164653 34 34 34 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 -0.0421281289 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 611 A 588 A 588 950 611 94 94 2301.5211557777 34 34 34 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 -0.0421450107 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 611 A 588 A 588 950 611 94 94 2304.8792247794 34 34 34 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 -0.0423790120 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 611 A 588 A 588 950 611 94 94 2303.4684720500 34 34 34 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 -0.0422797083 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 611 A 588 A 588 950 611 94 94 2302.1250662155 34 34 34 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 -0.0421578150 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 611 A 588 A 588 950 611 94 94 2302.6798622414 34 34 34 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 -0.0422005668 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 611 A 588 A 588 950 611 94 94 2302.7480506875 34 34 34 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 -0.0422061999 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 611 A 588 A 588 950 611 94 94 2302.7453970880 34 34 34 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 -0.0422102413 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 611 A 588 A 588 950 611 94 94 2302.8351190859 34 34 34 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 -0.0422174559 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 611 A 588 A 588 950 611 94 94 2302.8391268456 34 34 34 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 -0.0422172511 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= 588 RedAO= T EigKep= 1.12D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.59D-07 NBFU= 586 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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24495750788 -2061.40785773091 -0.162900223031 -2061.65782077574 -0.249963044827 -2061.66966680415 -0.011846028417 -2061.67682258438 -0.007155780225 -2061.67721937683 -0.000396792455 -2061.67726664648 -0.000047269647 -2061.67726918356 -0.000002537080 -2061.67726949789 -0.000000314326 -2061.67726954497 -0.000000047087 -2061.67726954697 -0.000000001996 -2061.67726954725 -0.000000000284 -2061.67726954758 -0.000000000321 -2061.67726954735 0.000000000224 -2061.67726954729 0.000000000064 -2061.67726955 15 2.056112210077e+03 -9.497758011636e+03 3.064002722833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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. 3.19910431e-01 -5.89311618e-01 7.34745466e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002395201 -0.000629095 -0.014822756 -0.013034038 0.007307567 0.003773871 0.003569401 0.011345597 0.008276561 -0.002127835 -0.011290816 0.008566734 0.008746559 -0.002028405 0.006804122 0.003158186 0.008599193 -0.006712686 0.003376930 -0.002572801 -0.010294824 0.010907132 0.001672100 -0.006161825 -0.016613057 0.006943196 -0.006954109 -0.000427531 -0.009114551 0.012917358 0.001783182 0.002158551 -0.001567058 0.003747167 -0.000094397 -0.008916913 -0.008794194 0.004637143 0.006538024 0.001938450 0.000108990 0.000568421 -0.001599031 0.000676911 0.005704020 0.002587803 -0.000837955 0.005108388 -0.003403088 -0.000277830 -0.006539277 -0.003150582 0.001991106 -0.003571530 -0.000179660 -0.000309677 0.005037250 0.016971030 -0.001341285 -0.001459969 0.006265289 -0.003667717 -0.001958772 -0.003764688 -0.006584632 -0.004252134 -0.015372872 -0.005493338 0.008687863 0.000895705 -0.000410635 0.000487677 -0.001487723 0.000491554 0.000140442 0.001600752 0.000072401 0.001468871 0.002047204 0.000205830 -0.000267556 0.002075576 -0.001922743 -0.000997711 0.000555230 -0.000642925 0.000001541 -0.000399691 0.000176841 -0.000389598 -0.000896799 0.000342642 0.000985998 0.000591887 0.000863972 -0.000650677 -0.001295374 -0.000527324 0.000221384 -0.000666519 0.000152529 0.000228869 0.016971030 0.005654249 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68175756426 -2061.68175968632 -0.000002122053 -2061.68175968557 0.000000000752 -2061.68175971132 -0.000000025750 -2061.68175971192 -0.000000000606 -2061.68175971250 -0.000000000575 -2061.68175971231 0.000000000182 -2061.68175971261 -0.000000000294 -2061.68175971254 0.000000000065 -2061.68175971 9 2.055418103850e+03 -9.470812393993e+03 3.050918263382e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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) PT115300.200S Mon Sep 13 02:31:38 2021 2.87732195e-01 -7.31665566e-01 6.89004720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6817597 2.28E-9 9.055E-6 -9.1065113,1.5323094,7.5742019,-5.1555502,-6.4222832,8.9554144 C01 [X(C13H11Cl2F4N3O1)] 0.4139663 0.1856486 -0.9418165 -0.000004153 0.000012285 -0.000000828 -0.000008567 -0.000002087 0.000020141 0.000008207 0.000010534 0.000005946 0.000006811 0.000009422 -0.000016357 0.000001811 0.000002738 -0.000007999 -0.000003119 0.000005847 -0.000008086 0.000016174 0.000011186 -0.000014661 0.000013579 -0.000002956 -0.000003145 -0.000002422 0.000009917 0.000007014 0.000001237 -0.000009334 -0.000009732 -0.000000903 0.000005191 0.000006169 -0.000000969 -0.000002091 -0.000006138 -0.000021004 -0.000010053 0.000009203 0.000002925 -0.000002005 0.000004600 -0.000007245 0.000004187 0.000021457 0.000001833 -0.000005233 0.000002799 -0.000012529 -0.000040222 -0.000000960 -0.000005623 0.000003447 0.000007940 -0.000004664 -0.000004130 0.000010514 -0.000009426 0.000007256 -0.000013270 0.000013466 -0.000009540 0.000010904 0.000002214 0.000009170 -0.000006548 0.000008785 -0.000011373 -0.000014512 -0.000001894 0.000007186 0.000000992 -0.000000209 0.000007141 -0.000002915 0.000000474 0.000007787 -0.000006479 0.000000467 -0.000001734 0.000000688 0.000000179 -0.000002711 0.000001127 0.000000593 -0.000005245 0.000005409 -0.000003125 0.000004750 0.000014644 0.000002594 -0.000009761 0.000010581 0.000002406 0.000000623 -0.000011656 -0.000000763 0.000006618 -0.000010683 0.000002858 -0.000006810 -0.000006161 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization tetraconazole CONF238 octanol EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF238 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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/tetraconazole/octanol/CONF238/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7676 1.7624 1.3717 1.382 1.3635 1.3641 1.4619 1.3367 1.3602 1.4581 1.3467 1.3213 1.3257 1.3617 1.5479 1.525 1.5164 1.093 1.0885 1.0899 1.0899 1.0899 1.401 1.4002 1.391 1.3907 1.0828 1.5393 1.3888 1.0815 1.3885 1.0823 1.079 1.0903 1.0795 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 116.8853 121.4773 109.4445 129.0374 102.843 102.9306 112.2965 111.8103 105.4023 112.0264 106.1872 108.6712 113.707 107.2023 107.7334 110.1143 109.5957 108.318 106.3485 108.1894 108.8244 111.0354 112.756 109.5217 121.8457 121.5415 116.5603 120.6258 116.6543 122.7186 122.3322 119.8639 117.801 104.9271 112.6357 110.0245 111.996 107.8339 109.2594 118.2877 120.657 121.0552 118.709 120.4915 120.7981 110.2025 122.8157 126.9817 118.9245 119.6845 121.391 107.6966 108.9954 109.7967 108.9081 109.8062 111.5498 114.5793 121.8811 123.539 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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -159.6831 80.9677 -37.9551 -51.9271 66.0707 -174.5216 -177.9697 -0.0931 88.3834 -33.563 -149.9495 -89.0385 149.0151 32.6287 0.0462 179.9235 177.7146 -2.4081 0.1127 -179.6277 0.0211 -179.8497 -0.0869 179.6486 68.657 -171.0249 -51.9692 -58.2622 62.0559 -178.8884 -176.1609 -55.8428 63.2129 64.4071 -178.1186 -54.782 -168.7896 -51.3153 72.0213 -50.2975 67.1768 -169.4866 -81.6072 95.6678 151.3275 -31.3975 34.3177 -148.4073 -1.8339 177.722 -179.2376 0.3183 -177.837 1.5298 -0.4248 178.942 179.46 -0.4306 -0.1124 179.9969 0.3232 179.8813 -179.0561 0.5021 57.0448 -60.1961 178.4477 -56.8622 -174.1031 64.5407 -178.8123 63.9468 -57.4094 -179.992 -0.0053 -0.1018 179.8849 179.8897 -0.0969 0.333 -179.6536 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. 0.00292 0.00376 0.00429 0.00583 0.00717 0.00762 0.00994 0.01545 0.01608 0.01702 0.01749 0.02030 0.02263 0.02463 0.02487 0.02743 0.02947 0.03179 0.03685 0.04195 0.04632 0.04746 0.04855 0.05261 0.05395 0.05829 0.05952 0.07215 0.07330 0.07340 0.08432 0.09297 0.10134 0.10338 0.10933 0.11486 0.11691 0.11980 0.12489 0.12618 0.13878 0.14947 0.15040 0.15434 0.17252 0.17371 0.18502 0.19224 0.19737 0.20059 0.20642 0.21140 0.21483 0.21679 0.23256 0.23377 0.23819 0.24608 0.24877 0.25160 0.25377 0.25482 0.25926 0.27791 0.28962 0.30103 0.31941 0.32501 0.33100 0.33344 0.33948 0.34216 0.34411 0.34737 0.34927 0.35095 0.35255 0.35479 0.36221 0.36480 0.36890 0.37130 0.37484 0.37931 0.38370 0.40424 0.42534 0.43097 0.44517 0.44912 0.46456 0.49317 0.49871 0.50893 0.51638 0.55605 Angle between quadratic step and forces= 72.72 degrees. 1 2 0.00020795 0.00000003 0.00000002 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 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 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 3.34033 3.33045 2.59217 2.61165 2.57673 2.57773 2.76261 2.52596 2.57047 2.75542 2.54486 2.49697 2.50529 2.57324 2.92520 2.88180 2.86552 2.06549 2.05700 2.05963 2.05959 2.05968 2.64750 2.64596 2.62869 2.62803 2.04622 2.90892 2.62438 2.04377 2.62397 2.04531 2.03909 2.06030 2.03991 2.04003 2.12018 1.91017 2.25213 1.79495 1.79648 1.95994 1.95146 1.83962 1.95523 1.85332 1.89667 1.98456 1.87103 1.88030 1.92186 1.91281 1.89051 1.85613 1.88826 1.89934 1.93793 1.96796 1.91151 2.12661 2.12130 2.03436 2.10532 2.03600 2.14184 2.13510 2.09202 2.05601 1.83132 1.96586 1.92029 1.95470 1.88206 1.90694 2.06451 2.10586 2.11281 2.07186 2.10297 2.10832 1.92340 2.14354 2.21625 2.07562 2.08889 2.11867 1.87966 1.90233 1.91631 1.90081 1.91648 1.94691 1.99979 2.12723 2.15616 -2.78700 1.41315 -0.66244 -0.90630 1.15315 -3.04598 -3.10616 -0.00163 1.54258 -0.58578 -2.61711 -1.55402 2.60080 0.56948 0.00081 3.14026 3.10171 -0.04203 0.00197 -3.13509 0.00037 -3.13897 -0.00152 3.13546 1.19829 -2.98495 -0.90703 -1.01687 1.08308 -3.12219 -3.07459 -0.97464 1.10327 1.12412 -3.10876 -0.95613 -2.94593 -0.89562 1.25701 -0.87786 1.17246 -2.95810 -1.42431 1.66972 2.64116 -0.54799 0.59896 -2.59020 -0.03201 3.10183 -3.12829 0.00556 -3.10384 0.02670 -0.00741 3.12313 3.13217 -0.00752 -0.00196 3.14154 0.00564 3.13952 -3.12512 0.00876 0.99562 -1.05062 3.11450 -0.99243 -3.03867 1.12645 -3.12086 1.11608 -1.00198 -3.14145 -0.00009 -0.00178 3.13958 3.13967 -0.00169 0.00581 -3.13555 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 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 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00000 -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 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00009 -0.00010 0.00001 -0.00001 0.00008 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00006 0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00006 0.00003 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00004 -0.00007 0.00006 0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00007 0.00012 0.00012 -0.00018 -0.00015 -0.00007 -0.00015 -0.00008 -0.00016 -0.00018 -0.00021 -0.00023 -0.00026 -0.00028 0.00007 0.00007 0.00014 0.00014 0.00007 0.00000 -0.00003 -0.00003 -0.00003 0.00004 0.00006 0.00007 0.00010 0.00008 0.00010 0.00012 0.00006 0.00008 0.00010 0.00022 0.00012 0.00016 0.00017 0.00008 0.00012 0.00020 0.00011 0.00015 0.00014 0.00012 0.00021 0.00019 0.00018 0.00016 -0.00011 -0.00007 -0.00009 -0.00005 0.00006 0.00006 0.00004 0.00004 0.00005 0.00004 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00035 -0.00037 -0.00037 -0.00036 -0.00037 -0.00037 -0.00045 -0.00047 -0.00046 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00005 0.00009 -0.00010 0.00001 -0.00001 0.00008 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00006 0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00006 0.00003 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00004 -0.00007 0.00006 0.00004 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00007 0.00012 0.00012 -0.00018 -0.00015 -0.00007 -0.00015 -0.00008 -0.00016 -0.00018 -0.00021 -0.00023 -0.00026 -0.00028 0.00007 0.00007 0.00014 0.00014 0.00007 0.00000 -0.00003 -0.00003 -0.00003 0.00004 0.00006 0.00007 0.00010 0.00008 0.00010 0.00012 0.00006 0.00008 0.00010 0.00022 0.00012 0.00016 0.00017 0.00008 0.00012 0.00020 0.00011 0.00015 0.00014 0.00012 0.00021 0.00019 0.00018 0.00016 -0.00011 -0.00007 -0.00009 -0.00005 0.00006 0.00006 0.00004 0.00004 0.00005 0.00004 0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00035 -0.00037 -0.00037 -0.00036 -0.00037 -0.00037 -0.00045 -0.00047 -0.00046 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00004 -0.00004 -0.00004 3.34038 3.33050 2.59227 2.61155 2.57674 2.57772 2.76269 2.52596 2.57048 2.75541 2.54483 2.49696 2.50529 2.57324 2.92519 2.88178 2.86551 2.06549 2.05699 2.05963 2.05958 2.05968 2.64750 2.64596 2.62868 2.62804 2.04622 2.90892 2.62437 2.04377 2.62396 2.04531 2.03909 2.06030 2.03991 2.04003 2.12018 1.91016 2.25213 1.79494 1.79646 1.95988 1.95145 1.83965 1.95525 1.85333 1.89668 1.98450 1.87106 1.88031 1.92189 1.91279 1.89051 1.85612 1.88820 1.89938 1.93792 1.96800 1.91153 2.12662 2.12130 2.03435 2.10531 2.03598 2.14187 2.13510 2.09204 2.05599 1.83134 1.96582 1.92022 1.95476 1.88209 1.90693 2.06449 2.10587 2.11282 2.07186 2.10297 2.10834 1.92341 2.14351 2.21626 2.07562 2.08888 2.11869 1.87967 1.90231 1.91631 1.90083 1.91647 1.94691 1.99980 2.12722 2.15616 -2.78693 1.41327 -0.66232 -0.90648 1.15300 -3.04604 -3.10630 -0.00171 1.54242 -0.58597 -2.61732 -1.55425 2.60055 0.56919 0.00088 3.14033 3.10185 -0.04189 0.00204 -3.13509 0.00034 -3.13900 -0.00154 3.13550 1.19835 -2.98487 -0.90694 -1.01678 1.08318 -3.12207 -3.07453 -0.97456 1.10337 1.12433 -3.10863 -0.95596 -2.94576 -0.89554 1.25713 -0.87766 1.17257 -2.95795 -1.42417 1.66984 2.64138 -0.54780 0.59914 -2.59004 -0.03212 3.10176 -3.12837 0.00550 -3.10378 0.02677 -0.00737 3.12317 3.13222 -0.00748 -0.00194 3.14155 0.00564 3.13952 -3.12512 0.00876 0.99527 -1.05099 3.11413 -0.99279 -3.03904 1.12608 -3.12131 1.11562 -1.00245 -3.14142 -0.00007 -0.00174 3.13962 3.13963 -0.00173 0.00577 -3.13559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000937 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.210424e-08 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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7676 1.7624 1.3717 1.382 1.3635 1.3641 1.4619 1.3367 1.3602 1.4581 1.3467 1.3213 1.3257 1.3617 1.5479 1.525 1.5164 1.093 1.0885 1.0899 1.0899 1.0899 1.401 1.4002 1.391 1.3907 1.0828 1.5393 1.3888 1.0815 1.3885 1.0823 1.079 1.0903 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 116.8853 121.4773 109.4445 129.0374 102.843 102.9306 112.2965 111.8103 105.4023 112.0264 106.1872 108.6712 113.707 107.2023 107.7334 110.1143 109.5957 108.318 106.3485 108.1894 108.8244 111.0354 112.756 109.5217 121.8457 121.5415 116.5603 120.6258 116.6543 122.7186 122.3322 119.8639 117.801 104.9271 112.6357 110.0245 111.996 107.8339 109.2594 118.2877 120.657 121.0552 118.709 120.4915 120.7981 110.2025 122.8157 126.9817 118.9245 119.6845 121.391 107.6966 108.9954 109.7967 108.9081 109.8062 111.5498 114.5793 121.8811 123.539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -159.6831 80.9677 -37.9551 -51.9271 66.0707 -174.5216 -177.9697 -0.0931 88.3834 -33.563 -149.9495 -89.0385 149.0151 32.6287 0.0462 179.9235 177.7146 -2.4081 0.1127 -179.6277 0.0211 -179.8497 -0.0869 179.6486 68.657 -171.0249 -51.9692 -58.2622 62.0559 -178.8884 -176.1609 -55.8428 63.2129 64.4071 -178.1186 -54.782 -168.7896 -51.3153 72.0213 -50.2975 67.1768 -169.4866 -81.6072 95.6678 151.3275 -31.3975 34.3177 -148.4073 -1.8339 177.722 -179.2376 0.3183 -177.837 1.5298 -0.4248 178.942 179.46 -0.4306 -0.1124 179.9969 0.3232 179.8813 -179.0561 0.5021 57.0448 -60.1961 178.4477 -56.8622 -174.1031 64.5407 -178.8123 63.9468 -57.4094 -179.992 -0.0053 -0.1018 179.8849 179.8897 -0.0969 0.333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 611 A 588 A 588 950 611 94 94 2302.8391268456 34 34 34 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 -0.0422172511 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.400543 0.000000 7.069178 9.166331 0.000000 7.059393 9.361531 2.183633 0.000000 8.569115 11.541743 2.744452 2.707299 0.000000 7.179794 10.685349 2.771420 3.543432 2.202441 0.000000 5.151696 8.208503 2.253817 2.253998 3.519064 2.773910 0.000000 4.586951 6.658921 5.358919 4.094661 6.510249 6.375565 3.738946 0.000000 4.657059 5.907668 6.525809 5.356816 7.845167 7.675722 4.980336 1.360233 0.000000 6.642438 7.436407 6.104634 4.519596 7.157359 7.627744 5.144527 2.191860 2.257653 0.000000 3.110619 6.084862 4.230736 4.026234 5.884768 4.996691 2.391196 2.517371 3.324148 4.440532 0.000000 3.565009 6.780070 4.961300 4.038045 6.051630 5.479649 2.941556 1.458103 2.459179 3.613952 1.547947 0.000000 4.519007 6.822038 2.765180 2.883396 4.746051 4.099749 1.461912 3.124287 4.139594 4.520136 1.524985 2.552046 0.000000 2.758698 4.569165 5.223200 5.204053 7.221378 6.330512 3.753435 3.010627 3.210168 4.682748 1.516369 2.537655 2.521792 0.000000 1.767626 4.008873 6.464604 6.502848 8.376768 7.258070 4.859236 3.920638 3.815485 5.686144 2.550293 3.315917 3.789702 1.400994 0.000000 4.032666 4.018499 5.315466 5.344396 7.579038 6.969273 4.351558 3.359183 3.336167 4.405365 2.545828 3.435521 2.915340 1.400183 2.382762 0.000000 6.481736 9.182097 1.371719 1.382024 2.365417 2.364554 1.336681 4.501505 5.784721 5.435413 3.614260 4.007506 2.385628 4.879033 6.085167 5.222124 0.000000 2.695477 2.720708 7.540332 7.649768 9.624664 8.541221 6.128422 4.881947 4.445675 6.347284 3.842073 4.550868 4.932169 2.450413 1.391041 2.780166 7.294650 0.000000 4.538118 2.730917 6.562176 6.674068 8.925426 8.290873 5.724945 4.434434 4.033428 5.209716 3.835776 4.638115 4.282390 2.444873 2.771518 1.390695 6.577401 2.421898 0.000000 5.875575 7.511113 5.077251 3.467561 6.044906 6.367215 3.895868 1.346681 2.209836 1.325743 3.410303 2.532405 3.446213 4.008338 5.101909 4.031472 4.260758 6.006862 5.111888 0.000000 3.991577 1.762399 7.560706 7.700994 9.847502 8.980158 6.470637 5.076953 4.522750 6.119552 4.322556 5.076920 5.107249 2.806778 2.386342 2.391086 7.483803 1.388761 1.388547 5.990160 0.000000 7.253230 10.532364 2.386888 2.362754 1.363548 1.364075 2.348115 5.576549 6.919150 6.579664 4.703907 4.912351 3.723140 6.101109 7.173616 6.628603 1.539334 8.464232 7.997804 5.353086 8.805698 0.000000 5.950966 6.454618 6.850913 5.490067 8.115195 8.279803 5.627494 2.096471 1.321340 1.361703 4.325072 3.498830 4.799662 4.217717 4.961734 3.973156 6.187112 5.445188 4.545758 2.102323 5.242428 7.370193 0.000000 2.665510 6.530498 4.472383 4.520241 5.930482 4.671421 2.492257 3.402683 4.203687 5.440908 1.093008 2.118853 2.109405 2.134299 2.691011 3.369681 3.824485 4.060680 4.543356 4.342276 4.797666 4.640820 5.300846 0.000000 2.976956 6.667750 5.962619 5.086075 6.957404 6.217552 3.847779 2.061488 2.572589 4.206407 2.177134 1.088517 3.484097 2.802966 3.106708 3.878193 4.990444 4.294055 4.888662 3.308741 5.040122 5.760371 3.794938 2.416851 0.000000 4.278090 7.845305 4.641218 3.511170 5.268682 4.786092 2.548604 2.069316 3.280240 3.947936 2.171566 1.089909 2.733196 3.472988 4.276522 4.354619 3.482877 5.570982 5.630405 2.702442 6.124834 4.132218 4.132132 2.458877 1.765929 0.000000 4.715885 6.621683 2.689779 3.540209 5.062034 4.208916 2.078408 4.090356 4.955148 5.392377 2.169473 3.502252 1.089888 2.719907 3.885135 2.941412 2.810252 4.891416 4.164733 4.426127 4.982993 4.109001 5.608889 2.498132 4.320854 3.755464 0.000000 5.250120 6.874998 2.819670 2.496906 4.818232 4.661541 2.086486 2.827316 3.806771 3.726965 2.190753 2.796723 1.089937 2.905267 4.289815 2.858107 2.528448 5.290630 4.190826 2.784669 5.227068 4.016976 4.185770 3.042198 3.828768 3.010055 1.780374 0.000000 4.910121 4.854804 4.642753 4.614475 6.950099 6.609578 4.015376 3.261927 3.454334 3.926552 2.755501 3.558105 2.585983 2.154737 3.374689 1.082814 4.650005 3.862597 2.123957 3.571929 3.361671 6.140164 3.807014 3.708565 4.247697 4.317917 2.657055 2.179170 0.000000 2.811518 2.866064 8.492660 8.619634 10.508545 9.302919 6.994898 5.731349 5.221632 7.249370 4.703531 5.319850 5.884621 3.425909 2.153808 3.861664 8.211535 1.081517 3.404161 6.923116 2.155912 9.301997 6.260298 4.755988 4.886845 6.312265 5.833047 6.312881 4.944096 0.000000 5.620350 2.879023 6.906514 7.038359 9.353375 8.896609 6.363313 5.045676 4.588728 5.404907 4.697629 5.454223 4.902929 3.421362 3.853836 2.152436 7.058782 3.403237 1.082334 5.502454 2.153716 8.542367 4.819501 5.480058 5.796058 6.407860 4.731214 4.623072 2.445052 4.300186 0.000000 6.356665 8.316635 4.369709 2.520320 5.053520 5.594558 3.384562 2.133747 3.237068 2.154766 3.610119 2.859050 3.282420 4.501317 5.691682 4.586583 3.478881 6.713000 5.788207 1.079038 6.732708 4.473001 3.160492 4.435327 3.778797 2.647046 4.280294 2.609577 3.995035 7.651002 6.167516 0.000000 7.119229 10.760230 3.332845 2.682572 2.013685 2.014255 2.628663 5.341954 6.698464 6.423097 4.740975 4.636442 4.051254 6.225803 7.216248 6.889330 2.188863 8.558225 8.278115 5.164225 9.006583 1.090263 7.186747 4.633123 5.379830 3.699004 4.640989 4.356429 6.479855 9.346947 8.891970 4.294837 0.000000 6.565041 6.364954 7.824203 6.501426 9.152389 9.343869 6.672143 3.137373 2.101875 2.154940 5.248557 4.485451 5.766004 4.918656 5.505036 4.523585 7.225895 5.748623 4.799732 3.144567 5.407766 8.435736 1.079472 6.216904 4.651178 5.171601 6.501224 5.132235 4.427050 6.488287 4.930023 4.174197 8.262163 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385413 0.1106409 0.1006406 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= 588 RedAO= T EigKep= 1.12D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.59D-07 NBFU= 586 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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68175971256 -2061.68175971 1 2.055418103927e+03 -9.470812394712e+03 3.050918264023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 790000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.18D+02 7.14D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.95D+01 1.04D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.15D-01 3.93D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.03D-03 3.39D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 5.57D-06 2.54D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.20D-08 1.10D-05. 52 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.78D-11 3.37D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.35D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 665 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.173 7.326 233.750 15.623 -40.266 240.122 338.354 7.912 266.298 12.219 -55.303 283.462 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80501.100S Mon Sep 13 03:27:52 2021 2.87732306e-01 -7.31665533e-01 6.89004612e-01 3.10172558e+02 7.32616956e+00 2.33749838e+02 1.56233874e+01 -4.02662924e+01 2.40122460e+02 -6.4716 -0.0006 0.0014 0.0016 10.4442 13.3082 25.7671 30.3872 33.8009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5320 29.9239 33.4838 40.3982 49.9401 60.0416 77.8686 91.4375 101.8596 129.9498 150.2246 167.1925 171.7429 182.8973 216.0560 239.3280 251.6112 290.9525 317.4206 346.9966 376.3796 394.3923 401.0925 416.5459 443.6264 464.3549 492.4840 520.0522 554.0762 576.5519 586.5276 593.8473 651.5962 664.3351 691.3754 699.5636 728.9915 762.2728 776.1671 816.4179 833.3019 841.2089 884.5666 888.9892 894.8858 904.9958 947.7521 960.8363 970.8450 980.2843 1006.8134 1024.3273 1052.8044 1060.9868 1071.9167 1096.5849 1110.9315 1120.2677 1143.5381 1173.9647 1181.8774 1205.7353 1225.5891 1238.1648 1266.7720 1278.0615 1285.5490 1293.4175 1313.1102 1336.1054 1344.3583 1364.5542 1369.6291 1389.3334 1402.8154 1414.1516 1426.5645 1457.7065 1469.2773 1487.2514 1507.9682 1514.2625 1531.7600 1596.0421 1624.8234 3067.8708 3080.9674 3095.6022 3138.8971 3139.0925 3150.5799 3194.6241 3209.6180 3215.6055 3248.1941 3254.9743 12.5478 8.5764 9.9720 12.5594 9.1946 7.6556 10.0048 8.9299 5.7084 10.4486 12.5334 6.3223 6.0403 6.0674 12.7835 10.3058 6.6027 4.6159 6.7809 6.8836 6.3616 4.6813 4.8794 7.0101 3.7277 4.2546 5.1625 11.3980 5.4437 7.1185 9.5534 3.8012 5.2937 5.0650 3.4660 5.8381 4.3622 6.4519 3.3861 4.2188 2.7966 2.1163 1.4425 1.4296 2.8857 1.4127 6.6307 4.5828 1.7466 2.0453 10.8576 4.0125 3.9342 7.6363 2.2345 5.9821 2.8628 2.9643 1.9863 3.0028 1.8983 2.1704 1.7993 2.1443 1.7937 1.8537 2.9868 2.4994 1.5260 2.3084 1.5884 1.1536 1.3938 2.2611 1.3886 2.7281 1.9641 1.5188 2.1299 1.3831 2.2541 1.1064 3.5150 6.6517 6.1959 1.0822 1.0574 1.0615 1.1040 1.0971 1.1064 1.0885 1.0954 1.0936 1.0962 1.1010 0.0048 0.0045 0.0066 0.0121 0.0135 0.0163 0.0357 0.0440 0.0349 0.1040 0.1666 0.1041 0.1050 0.1196 0.3516 0.3478 0.2463 0.2302 0.4025 0.4883 0.5310 0.4290 0.4625 0.7166 0.4322 0.5405 0.7377 1.8162 0.9846 1.3942 1.9364 0.7898 1.3242 1.3171 0.9761 1.6833 1.3658 2.2088 1.2019 1.6568 1.1442 0.8823 0.6650 0.6657 1.3616 0.6817 3.5091 2.4927 0.9700 1.1580 6.4846 2.4805 2.5692 5.0647 1.5127 4.2383 2.0817 2.1919 1.5304 2.4383 1.5623 1.8591 1.5924 1.9369 1.6959 1.7840 2.9082 2.4636 1.5502 2.4280 1.6913 1.2656 1.5404 2.5715 1.6100 3.2144 2.3550 1.9014 2.7090 1.8026 3.0200 1.4947 4.8592 9.9833 9.6375 6.0011 5.9139 5.9934 6.4088 6.3693 6.4703 6.5454 6.6488 6.6623 6.8141 6.8726 0.1337 0.9959 1.6346 0.4527 2.0189 0.9903 1.3397 3.0142 3.0872 0.0834 0.2724 2.7433 0.9150 2.1444 1.5612 2.7854 4.1665 12.5566 4.3190 5.6839 14.6804 7.0325 6.1521 4.0199 7.1293 9.6598 9.9763 14.7640 9.9128 5.6349 0.6774 21.0047 7.1696 8.4088 42.0930 5.6291 5.9546 153.1652 51.0462 51.0904 36.0789 57.2900 33.2791 26.2952 11.0218 7.5477 16.9777 87.5844 15.8516 6.5546 421.8590 34.2540 151.2799 276.1249 3.9084 121.4115 51.3710 37.0548 62.7448 532.8930 103.8786 115.0240 37.7921 3.1268 79.8598 110.1083 39.0491 36.9442 5.7290 5.7072 3.4450 3.2079 13.6482 21.7663 21.7027 19.3898 10.1597 7.8288 34.5630 7.5064 132.3522 7.2817 99.0255 31.2914 55.9235 1.7082 19.3623 18.2552 4.5617 14.1991 2.5290 2.1292 0.1189 2.8431 0.3650 9.5314 -0.03 -0.12 -0.06 -0.05 0.24 0.10 0.07 -0.18 0.03 -0.15 -0.02 -0.20 -0.01 0.26 0.06 0.17 0.23 0.25 0.01 -0.04 -0.01 0.03 -0.11 -0.04 0.05 -0.07 0.00 0.04 -0.15 -0.11 -0.00 -0.12 -0.03 0.01 -0.11 -0.03 -0.00 -0.14 -0.03 -0.01 -0.07 -0.02 -0.02 -0.05 -0.02 0.00 -0.02 0.00 -0.01 -0.01 -0.03 -0.03 0.04 0.01 -0.01 0.07 0.03 0.03 -0.16 -0.11 -0.03 0.10 0.04 0.01 0.22 0.08 0.05 -0.10 -0.04 -0.03 -0.12 -0.02 -0.00 -0.10 -0.03 0.00 -0.13 -0.02 0.03 -0.19 0.02 -0.04 -0.17 -0.08 0.01 -0.04 0.00 -0.05 0.07 0.01 -0.00 0.11 0.06 0.01 -0.20 -0.15 -0.06 0.36 0.03 0.07 -0.07 -0.02 -0.06 -0.01 0.01 -0.04 -0.14 -0.06 -0.07 0.03 -0.00 -0.10 0.04 -0.01 -0.07 0.10 -0.02 -0.02 0.08 -0.00 -0.06 0.02 0.00 0.11 -0.01 0.03 0.15 0.10 -0.09 0.39 0.01 0.10 -0.06 -0.01 0.02 -0.04 -0.04 0.04 -0.06 0.00 0.01 -0.06 -0.00 0.02 -0.06 -0.02 0.01 -0.06 -0.00 0.02 -0.07 0.04 -0.01 -0.05 -0.06 -0.01 -0.05 -0.04 -0.00 0.26 -0.06 0.14 -0.05 -0.07 -0.02 -0.05 0.08 -0.01 0.32 0.11 -0.04 -0.06 -0.02 -0.00 -0.11 0.01 -0.01 -0.06 -0.12 0.11 -0.06 0.00 0.01 -0.07 0.00 0.01 -0.07 0.01 0.02 -0.04 -0.08 -0.03 -0.06 -0.05 -0.01 0.26 -0.16 0.24 -0.05 0.09 -0.02 0.40 0.19 -0.11 -0.07 0.23 0.13 -0.02 0.07 0.01 0.06 0.19 -0.04 -0.07 0.04 0.19 0.00 0.15 0.06 0.10 0.00 -0.19 0.01 -0.12 -0.05 0.01 -0.12 -0.01 -0.01 -0.16 -0.06 0.01 -0.09 0.06 0.01 -0.11 -0.05 0.02 -0.13 -0.03 0.02 -0.09 -0.04 0.00 -0.08 -0.05 -0.03 0.08 0.03 0.04 -0.20 -0.12 0.01 0.02 0.02 -0.04 0.12 0.05 0.03 -0.16 -0.11 0.02 -0.08 0.06 -0.01 0.01 -0.02 0.02 -0.00 -0.02 -0.01 -0.14 -0.02 -0.01 -0.13 -0.07 0.04 -0.14 -0.02 0.03 -0.13 -0.05 0.01 -0.07 -0.07 0.02 -0.08 -0.01 0.06 -0.32 -0.20 -0.07 0.25 0.12 0.06 -0.26 -0.17 0.03 -0.05 0.11 -0.02 -0.13 0.03 -0.02 -0.16 -0.05 0.09 -0.20 -0.10 -0.09 0.08 0.19 0.06 0.23 0.03 0.03 0.06 0.29 0.01 -0.00 0.21 -0.06 -0.09 -0.12 -0.02 -0.04 -0.01 0.00 0.04 -0.14 -0.00 0.04 -0.27 0.09 0.00 -0.19 -0.01 0.01 -0.04 -0.04 0.05 -0.08 -0.00 0.01 -0.04 -0.01 -0.03 -0.03 0.02 -0.09 -0.03 -0.06 0.02 0.01 0.01 0.04 0.09 0.00 -0.07 0.03 -0.08 0.04 0.07 0.06 0.01 -0.09 -0.05 0.01 0.09 -0.03 -0.08 0.09 0.05 0.02 -0.30 0.02 0.04 -0.02 -0.07 0.09 -0.09 -0.05 0.05 -0.04 -0.01 0.02 -0.05 0.02 0.02 -0.02 -0.08 0.05 0.01 0.03 -0.10 0.04 -0.12 0.09 0.11 0.07 0.00 0.02 -0.08 -0.24 0.14 0.07 0.02 -0.39 0.10 0.08 -0.04 -0.11 -0.03 0.13 0.15 -0.05 -0.03 0.09 0.00 -0.11 0.04 -0.11 0.15 -0.11 0.01 0.22 -0.02 0.06 -0.13 -0.01 -0.02 -0.02 -0.02 -0.05 -0.06 0.03 0.10 0.24 0.00 0.01 -0.18 -0.01 -0.06 -0.11 0.01 0.11 -0.17 -0.01 -0.02 -0.14 0.02 0.02 -0.05 -0.07 -0.09 -0.16 0.04 0.01 -0.06 -0.00 0.01 0.02 -0.10 -0.10 -0.09 0.02 0.07 0.16 -0.07 -0.04 0.01 -0.04 0.01 0.09 0.00 0.02 0.10 0.04 -0.02 -0.24 -0.01 -0.11 -0.12 -0.02 -0.07 -0.10 0.03 0.17 -0.23 0.02 0.15 -0.08 -0.09 -0.14 -0.24 0.02 0.05 0.10 -0.14 -0.15 -0.11 0.04 0.11 0.21 -0.11 0.11 0.06 -0.00 0.02 0.12 0.03 0.04 -0.01 -0.01 -0.12 -0.03 0.10 -0.05 -0.04 -0.10 -0.09 0.03 -0.03 0.15 0.25 0.09 -0.05 -0.09 -0.05 -0.19 -0.12 0.06 0.04 -0.04 0.09 0.08 0.19 -0.05 0.05 -0.04 -0.01 0.03 -0.05 0.11 0.04 -0.08 -0.04 -0.07 -0.09 -0.03 0.09 0.01 -0.00 0.04 0.00 -0.05 0.13 0.04 -0.03 -0.10 -0.03 -0.00 -0.00 -0.00 -0.06 0.09 0.04 -0.02 0.03 -0.17 -0.03 0.01 0.01 -0.06 -0.05 0.07 0.02 0.09 0.18 -0.04 0.03 -0.04 0.20 0.04 -0.01 0.15 0.03 -0.19 -0.13 -0.06 -0.08 0.03 -0.08 -0.10 -0.07 0.18 0.06 0.02 -0.05 -0.02 -0.08 0.12 0.06 -0.05 0.00 -0.35 -0.22 -0.16 0.11 0.02 0.11 0.34 0.01 0.04 0.00 0.00 -0.04 -0.02 0.06 0.27 -0.05 -0.06 0.12 0.17 -0.01 -0.21 -0.16 -0.20 0.07 0.29 -0.01 -0.04 -0.09 0.08 -0.07 0.01 0.11 -0.00 0.21 -0.01 -0.15 -0.18 0.01 -0.04 -0.04 0.08 -0.08 -0.02 -0.01 -0.04 -0.07 -0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 0.05 0.01 -0.01 0.09 0.00 0.00 0.02 0.00 -0.01 0.05 0.02 0.00 -0.16 -0.22 -0.01 0.01 0.00 -0.02 0.07 0.00 0.06 -0.06 0.09 -0.00 -0.06 -0.08 0.12 -0.08 0.00 0.10 -0.10 -0.07 -0.02 -0.04 -0.06 -0.03 -0.04 -0.08 -0.02 0.05 0.01 0.01 0.00 0.00 -0.02 0.05 0.02 -0.04 -0.22 -0.39 0.09 0.28 -0.07 0.07 -0.02 0.20 -0.02 0.04 0.00 -0.04 -0.01 0.02 -0.04 -0.03 0.04 0.22 0.08 -0.15 0.06 0.03 0.22 -0.08 -0.04 -0.19 0.01 0.29 0.07 -0.01 -0.06 0.09 0.05 0.06 0.21 0.03 -0.20 -0.18 -0.02 -0.01 -0.02 -0.08 -0.08 0.07 0.01 0.12 0.01 -0.01 -0.01 -0.03 -0.02 0.01 -0.01 -0.02 -0.04 -0.04 0.04 0.10 -0.01 -0.02 0.01 -0.00 -0.03 -0.04 -0.03 -0.02 -0.22 -0.15 -0.03 -0.02 -0.01 -0.03 -0.03 0.03 0.08 -0.02 0.05 0.01 -0.05 -0.09 -0.17 -0.10 -0.00 -0.12 -0.13 0.18 0.13 0.10 0.01 -0.08 0.12 -0.00 -0.03 -0.06 -0.07 -0.02 0.02 0.02 -0.03 -0.06 -0.04 -0.06 -0.34 -0.28 -0.11 -0.20 0.09 0.12 0.04 0.09 -0.02 -0.04 -0.01 -0.03 0.06 0.05 -0.03 0.01 0.05 0.01 -0.00 0.08 0.01 -0.00 -0.09 0.07 -0.00 -0.00 0.03 -0.01 0.08 -0.06 0.04 -0.12 0.01 0.18 0.11 0.03 0.12 0.04 -0.01 -0.02 -0.01 -0.07 0.05 -0.07 0.03 -0.08 0.03 0.00 -0.09 -0.05 -0.01 -0.06 -0.03 0.02 -0.18 -0.10 0.01 -0.01 0.06 -0.01 -0.04 -0.02 0.02 -0.17 -0.10 -0.04 0.01 -0.15 -0.00 -0.07 -0.04 0.06 -0.00 -0.01 0.06 0.22 0.20 -0.01 0.02 0.07 -0.11 0.09 -0.09 -0.09 0.07 -0.02 0.08 -0.14 0.08 0.02 -0.12 -0.04 0.03 -0.24 -0.14 -0.02 0.02 0.01 0.03 -0.22 -0.13 -0.08 -0.09 -0.30 0.13 0.01 -0.02 0.12 0.33 0.38 0.03 0.10 -0.11 -0.15 -0.13 0.06 0.01 -0.06 0.12 0.10 -0.07 0.16 0.04 0.03 -0.22 0.30 -0.02 0.04 0.04 -0.03 0.13 -0.04 -0.03 0.08 -0.03 -0.00 0.03 0.01 -0.10 -0.05 -0.04 0.03 -0.07 -0.09 -0.05 0.03 0.07 0.05 0.03 -0.05 0.11 -0.12 -0.02 0.09 -0.09 -0.12 0.17 -0.07 0.07 -0.07 0.13 -0.04 0.06 -0.03 -0.16 0.16 -0.01 -0.01 -0.08 0.03 -0.11 0.07 -0.01 0.18 -0.02 -0.01 -0.00 -0.04 -0.04 -0.12 -0.01 -0.13 -0.15 -0.10 -0.03 -0.11 -0.10 0.10 0.11 0.08 -0.02 0.14 0.06 0.07 -0.15 0.19 -0.08 0.01 0.01 -0.01 -0.21 0.19 0.02 -0.02 -0.11 0.06 0.32 0.02 -0.03 0.01 -0.04 -0.09 0.34 0.07 -0.10 0.06 0.07 0.03 -0.20 -0.08 0.06 -0.24 -0.06 0.06 -0.18 0.06 -0.01 -0.09 -0.01 -0.00 -0.12 -0.10 0.07 0.00 0.03 0.18 0.00 0.04 0.11 0.01 -0.10 -0.10 -0.02 0.09 0.01 -0.04 0.00 0.11 -0.04 0.11 0.05 0.05 0.08 -0.08 0.10 0.05 -0.06 0.08 -0.05 -0.15 -0.15 -0.06 0.06 0.10 -0.00 -0.03 0.08 -0.15 -0.16 0.00 -0.06 0.05 0.09 -0.06 -0.06 -0.13 -0.01 0.02 0.01 -0.04 -0.05 -0.03 0.05 -0.05 -0.08 -0.04 0.07 -0.06 -0.05 0.15 -0.10 0.20 -0.03 0.08 0.15 0.14 0.07 -0.09 -0.20 0.10 0.02 0.01 0.06 -0.24 -0.21 0.00 -0.09 0.07 -0.12 -0.03 0.03 0.01 -0.05 -0.14 -0.11 -0.09 -0.01 -0.03 0.02 0.02 0.16 0.03 -0.11 0.01 -0.05 0.01 0.03 -0.00 -0.01 0.10 -0.01 0.05 0.00 -0.11 -0.16 0.00 0.10 0.20 -0.00 0.11 0.11 -0.01 -0.05 -0.12 -0.00 0.12 0.06 -0.03 0.07 0.13 -0.02 0.22 0.01 -0.02 0.04 0.06 -0.03 0.04 0.05 0.00 -0.10 -0.03 0.04 -0.05 -0.08 -0.03 0.05 0.03 0.02 -0.17 -0.09 -0.00 0.01 0.06 -0.01 -0.04 -0.02 0.03 -0.01 -0.02 -0.01 0.01 -0.08 0.05 0.10 0.00 -0.05 0.02 0.11 -0.03 0.03 0.15 -0.18 0.41 -0.15 0.08 0.32 0.22 0.01 -0.15 -0.07 -0.04 0.09 0.05 0.06 -0.28 -0.16 0.00 -0.00 0.09 -0.01 0.04 -0.04 -0.01 -0.01 -0.19 0.02 -0.13 -0.09 0.00 -0.09 -0.04 -0.06 -0.01 0.04 0.01 0.02 -0.00 -0.01 0.00 0.00 -0.03 0.01 -0.02 -0.00 0.05 0.06 0.07 0.00 -0.03 0.05 -0.05 -0.01 -0.03 0.03 0.01 0.00 -0.01 -0.01 0.09 0.01 -0.03 0.01 -0.06 0.00 -0.01 0.06 0.02 -0.04 0.21 0.11 0.01 -0.08 -0.06 -0.01 0.02 0.03 -0.07 0.37 0.21 0.01 -0.08 -0.06 0.03 0.05 -0.02 -0.04 0.15 0.08 -0.01 0.01 0.01 -0.01 -0.03 0.02 -0.03 -0.00 0.01 0.15 0.02 0.01 0.11 -0.00 -0.10 0.06 -0.12 0.06 -0.02 -0.09 -0.07 0.04 -0.23 -0.16 -0.10 0.49 0.28 0.05 -0.29 -0.18 0.03 0.10 -0.04 0.01 -0.01 0.01 -0.04 -0.07 0.04 -0.11 0.01 -0.04 -0.08 0.02 0.09 -0.08 -0.02 0.06 0.02 0.02 0.01 -0.02 0.01 -0.00 -0.02 0.01 -0.01 -0.01 0.06 0.08 0.22 0.06 0.06 0.16 -0.12 0.05 -0.08 0.04 -0.04 0.01 0.06 0.02 0.25 0.05 -0.01 0.01 -0.03 0.01 -0.00 0.07 0.00 -0.00 -0.03 -0.07 -0.02 -0.00 -0.04 -0.01 0.02 0.04 0.02 -0.13 -0.13 -0.01 -0.09 -0.09 0.09 0.16 -0.00 -0.01 -0.11 -0.11 -0.01 0.01 0.01 -0.03 -0.13 -0.01 -0.04 0.06 0.03 0.40 0.08 0.11 0.32 -0.01 -0.20 0.04 -0.11 0.09 -0.01 -0.08 -0.07 -0.03 0.03 -0.03 0.04 -0.17 -0.15 0.00 -0.09 -0.10 0.12 0.30 -0.02 0.02 -0.01 0.02 -0.14 -0.26 -0.02 -0.21 0.03 -0.11 0.07 -0.17 0.29 0.05 -0.01 -0.01 -0.21 0.02 -0.07 0.06 -0.05 0.05 -0.17 0.03 -0.08 0.08 -0.09 0.03 -0.10 -0.01 0.02 -0.08 0.06 -0.01 0.03 -0.02 0.01 0.06 -0.02 0.03 -0.10 -0.00 0.05 0.09 -0.11 0.07 0.13 0.04 -0.09 0.11 0.08 -0.10 0.16 0.08 -0.09 0.01 0.03 -0.02 0.16 0.14 -0.11 0.16 0.14 -0.11 -0.04 -0.06 0.04 0.17 0.13 -0.09 -0.01 0.04 -0.01 0.01 0.05 -0.02 -0.02 -0.01 0.08 -0.19 -0.04 -0.03 -0.14 0.05 0.17 0.05 -0.15 0.12 0.09 -0.14 0.01 0.19 0.07 -0.06 0.13 0.16 -0.13 0.16 0.15 -0.10 -0.05 -0.13 0.07 -0.01 -0.01 0.00 0.05 0.10 -0.04 0.10 0.02 -0.02 -0.11 0.05 -0.10 0.37 -0.08 0.12 -0.23 0.07 -0.09 0.14 -0.10 -0.05 -0.19 0.05 -0.20 0.11 -0.05 0.07 0.01 0.06 0.10 -0.01 0.04 0.04 -0.01 -0.01 -0.03 -0.02 0.01 0.07 -0.00 0.04 0.06 0.05 -0.19 0.09 -0.04 0.02 0.02 -0.05 0.00 0.00 -0.08 -0.01 0.01 0.08 0.09 0.07 -0.08 -0.04 0.02 -0.09 -0.06 0.02 0.00 0.03 0.07 -0.11 -0.05 0.00 0.11 0.07 0.01 -0.01 0.00 -0.04 -0.10 0.04 0.15 0.01 0.03 0.07 0.00 0.02 0.05 0.05 -0.34 0.25 0.01 -0.28 -0.10 -0.09 -0.01 -0.01 -0.05 -0.06 0.04 -0.09 -0.07 0.01 0.01 0.03 0.10 0.28 -0.06 0.05 -0.02 -0.02 -0.11 -0.07 -0.03 0.05 0.07 -0.01 0.02 0.22 -0.14 0.18 -0.04 0.00 0.06 -0.19 0.06 -0.16 -0.09 -0.01 -0.09 -0.09 0.06 -0.00 0.03 -0.04 -0.09 0.03 -0.05 -0.03 -0.01 0.01 0.01 0.02 0.01 -0.09 0.02 -0.03 -0.06 -0.00 0.26 -0.08 0.01 -0.04 -0.01 0.02 -0.02 0.02 0.02 -0.01 0.00 -0.02 0.01 0.13 0.03 0.00 0.02 0.02 0.03 0.02 0.01 -0.01 -0.08 0.04 0.02 0.03 -0.03 -0.00 0.06 0.01 -0.02 0.04 0.12 -0.03 -0.19 0.01 -0.02 -0.07 0.02 -0.04 -0.06 0.03 0.47 -0.30 0.07 0.39 0.18 0.03 -0.02 0.01 0.02 0.01 0.00 0.01 0.05 0.03 0.01 0.01 -0.11 0.16 -0.09 0.09 0.00 -0.01 0.11 0.01 0.00 -0.01 0.04 -0.00 0.03 0.14 0.00 0.00 0.20 -0.00 0.02 -0.19 0.08 -0.08 -0.02 -0.02 0.02 -0.06 0.06 -0.06 -0.04 0.04 0.10 -0.05 0.06 0.03 0.01 -0.02 -0.02 -0.03 0.00 0.01 -0.01 0.01 0.00 -0.09 -0.25 -0.08 -0.02 0.04 0.02 -0.00 0.02 0.01 0.01 0.03 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.03 -0.02 -0.04 -0.02 -0.01 0.08 0.04 -0.02 -0.03 -0.08 -0.02 0.03 -0.01 0.02 -0.05 -0.09 0.03 0.07 0.03 -0.06 0.02 0.00 0.02 -0.03 -0.08 -0.52 0.21 -0.19 -0.40 -0.40 0.02 0.05 0.03 -0.00 0.02 -0.02 0.04 -0.05 -0.05 -0.02 -0.04 0.13 -0.04 -0.03 0.03 0.01 0.03 -0.13 -0.04 -0.02 0.07 0.04 -0.02 -0.04 -0.09 -0.02 0.03 -0.04 -0.00 0.02 0.02 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.02 0.06 0.15 0.23 0.03 0.12 0.13 -0.03 0.02 -0.11 0.04 -0.02 -0.19 -0.02 -0.02 -0.10 0.08 -0.05 -0.14 0.05 -0.21 -0.16 0.06 -0.14 -0.06 0.00 -0.15 -0.11 -0.00 -0.00 0.02 0.02 0.00 0.05 -0.07 0.14 0.10 0.02 0.12 0.12 -0.03 0.14 0.13 0.01 0.01 0.00 -0.03 0.02 -0.09 0.12 0.04 -0.11 -0.05 -0.16 -0.15 -0.04 -0.12 -0.05 0.15 -0.11 -0.11 0.10 -0.08 -0.19 0.01 -0.24 -0.18 0.02 0.01 0.06 -0.13 0.26 0.19 0.04 0.16 0.16 0.01 0.00 0.00 -0.07 -0.05 -0.23 0.04 0.06 -0.06 -0.12 -0.05 -0.03 0.07 0.03 -0.08 0.13 -0.05 -0.02 -0.16 0.12 -0.02 -0.11 -0.00 0.03 0.08 -0.09 0.01 0.08 0.01 -0.05 0.07 -0.03 -0.00 -0.04 0.05 -0.00 0.04 -0.08 0.19 -0.04 0.03 0.12 0.05 0.02 0.21 0.08 -0.18 -0.01 -0.01 -0.09 -0.08 0.09 -0.17 -0.02 0.02 -0.03 -0.04 -0.03 0.03 -0.05 0.03 0.11 0.08 0.03 0.07 -0.05 -0.06 0.16 0.02 -0.08 -0.00 -0.00 -0.01 -0.02 0.02 0.07 -0.04 0.24 -0.17 0.18 0.05 -0.08 -0.01 0.25 -0.02 0.15 0.09 0.02 0.10 0.36 0.11 -0.26 -0.07 -0.02 0.02 -0.05 0.10 0.23 0.12 0.04 0.14 -0.09 -0.12 0.01 -0.01 -0.05 -0.06 0.07 0.02 0.03 -0.05 0.09 -0.02 0.04 0.11 0.09 -0.01 -0.14 0.06 -0.09 -0.02 -0.13 0.01 0.23 -0.11 0.02 -0.10 0.16 -0.00 0.12 0.02 -0.02 0.11 -0.06 0.01 -0.06 0.05 -0.01 -0.12 -0.03 0.06 -0.15 -0.02 0.06 -0.16 -0.01 0.03 -0.07 -0.06 -0.02 -0.06 -0.05 -0.02 0.01 -0.06 -0.03 -0.05 0.04 0.00 -0.05 -0.00 -0.00 0.01 0.04 0.00 0.06 0.10 -0.05 0.02 0.05 0.02 -0.01 -0.09 0.03 -0.02 -0.05 0.02 -0.10 -0.02 0.07 -0.41 0.14 -0.11 -0.24 -0.20 0.32 -0.11 -0.10 0.12 -0.27 -0.05 -0.05 0.03 -0.08 -0.01 -0.08 0.01 -0.04 -0.00 0.06 0.02 0.07 0.19 -0.10 -0.00 -0.12 0.04 -0.09 -0.13 0.06 -0.04 0.03 -0.07 0.14 0.03 0.02 -0.02 -0.05 -0.02 0.10 -0.05 0.06 0.06 0.06 -0.00 -0.12 0.08 -0.02 0.03 -0.11 -0.01 0.09 0.01 -0.02 0.08 -0.05 0.00 -0.05 0.04 -0.00 -0.05 0.01 -0.02 -0.17 -0.03 0.03 0.01 -0.03 0.03 -0.05 0.05 -0.04 -0.01 0.03 -0.00 -0.08 0.07 -0.02 0.02 -0.03 -0.01 -0.03 -0.05 0.11 -0.09 -0.08 0.04 0.04 0.07 -0.04 -0.01 -0.11 0.10 0.02 0.07 -0.03 -0.02 -0.04 0.02 -0.12 -0.00 -0.02 -0.50 0.06 -0.20 -0.29 -0.20 0.39 -0.03 -0.01 0.01 0.06 -0.03 0.04 -0.12 0.11 -0.03 0.00 -0.05 0.15 -0.20 -0.14 0.04 0.05 0.15 -0.08 0.02 0.10 -0.05 -0.07 -0.10 0.05 0.06 -0.10 0.19 -0.09 -0.01 -0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.02 0.02 0.01 -0.00 -0.03 0.02 -0.01 0.00 -0.03 -0.01 0.08 0.02 -0.01 0.07 -0.03 0.01 -0.04 0.03 -0.01 -0.02 0.01 -0.05 -0.16 -0.04 0.01 0.01 -0.03 -0.03 -0.02 0.03 -0.02 0.02 -0.00 0.04 0.01 0.11 -0.00 0.01 -0.01 -0.00 0.05 0.10 -0.10 0.06 0.06 -0.17 0.04 0.07 -0.03 0.05 0.04 -0.18 0.01 0.02 -0.01 -0.02 -0.03 0.01 -0.05 -0.00 -0.05 -0.50 0.02 -0.23 -0.29 -0.19 0.38 0.01 -0.06 -0.00 0.03 -0.05 -0.07 0.05 0.17 0.11 -0.03 0.18 -0.13 0.12 0.05 -0.19 0.05 0.14 -0.06 0.00 0.03 -0.01 -0.07 -0.09 0.03 0.06 0.03 -0.03 0.03 -0.04 0.05 -0.04 -0.16 0.05 0.09 -0.00 0.15 0.21 -0.04 0.00 -0.04 0.16 -0.07 -0.14 -0.01 -0.13 -0.01 0.01 0.01 -0.00 0.02 0.01 0.00 0.00 -0.01 -0.12 -0.06 0.07 0.04 0.01 -0.00 -0.22 0.02 -0.04 -0.11 -0.11 0.08 -0.15 -0.07 0.00 0.06 -0.12 0.04 -0.04 -0.00 -0.00 -0.10 0.02 -0.10 0.10 0.08 -0.03 -0.00 0.01 0.01 0.04 0.13 -0.07 0.07 0.12 -0.05 0.00 0.01 -0.01 -0.02 -0.04 0.07 0.24 0.05 0.16 0.12 0.01 -0.24 -0.27 0.08 -0.09 -0.26 0.06 0.04 0.14 -0.19 0.10 -0.19 0.03 -0.21 0.20 0.14 -0.03 -0.00 0.01 0.02 0.09 0.17 -0.07 0.00 0.01 -0.02 -0.00 0.05 -0.07 -0.05 0.00 0.00 -0.02 -0.02 0.01 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.02 -0.02 0.01 0.02 0.03 0.01 0.04 0.03 -0.01 0.02 -0.03 0.06 -0.09 -0.03 -0.02 -0.04 -0.03 0.03 0.01 -0.06 0.05 -0.15 0.02 -0.00 -0.14 -0.07 0.03 0.14 0.22 0.00 0.01 0.00 -0.06 0.13 0.08 0.09 -0.12 0.01 0.00 0.04 0.02 0.02 -0.11 -0.06 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.16 -0.06 -0.02 -0.08 -0.06 -0.09 -0.04 -0.04 0.05 0.06 0.05 -0.11 -0.00 0.04 0.01 -0.02 0.44 0.43 -0.11 0.43 0.27 0.17 -0.12 0.00 0.01 0.07 0.04 -0.00 -0.01 0.01 -0.02 -0.00 -0.05 0.03 -0.02 0.05 0.10 -0.01 0.04 0.02 0.10 -0.01 0.04 -0.03 -0.11 -0.02 0.03 -0.01 -0.03 -0.02 0.01 0.06 -0.09 0.10 -0.01 0.01 0.02 -0.01 0.03 0.02 0.01 -0.00 -0.02 -0.13 -0.06 -0.01 0.07 -0.02 -0.07 0.02 0.03 0.13 -0.14 -0.06 -0.08 -0.10 -0.12 -0.05 -0.10 0.08 -0.03 0.02 -0.01 0.03 -0.11 0.06 -0.00 -0.05 0.02 -0.13 -0.01 0.01 0.02 0.01 0.02 -0.06 0.01 -0.01 0.02 0.00 0.02 -0.02 -0.18 -0.05 0.01 0.38 -0.00 0.17 0.19 -0.01 -0.43 0.08 0.19 -0.05 0.08 0.13 0.33 -0.06 0.17 0.10 -0.21 0.23 0.00 -0.09 0.01 -0.13 -0.00 0.01 0.04 0.03 -0.03 0.02 0.01 0.02 -0.04 0.02 0.01 -0.06 -0.00 -0.00 0.03 -0.03 0.08 0.05 0.01 0.00 -0.10 -0.03 0.02 -0.01 -0.02 -0.03 0.01 0.05 -0.08 0.03 0.01 0.02 0.03 0.01 0.05 0.03 -0.02 0.03 -0.04 0.02 -0.10 -0.11 -0.05 -0.10 -0.10 0.09 -0.00 -0.08 -0.07 0.01 0.15 -0.18 0.24 0.20 0.06 -0.10 0.10 0.03 0.01 0.05 -0.08 -0.10 -0.09 0.08 0.05 0.07 0.00 0.06 0.03 0.03 -0.06 -0.09 0.03 -0.02 0.04 -0.02 0.02 -0.03 0.08 -0.10 -0.12 -0.15 -0.14 -0.19 -0.09 -0.13 0.04 0.17 0.12 -0.22 0.16 0.08 0.08 0.15 -0.29 0.07 -0.09 -0.31 -0.28 0.17 0.14 0.10 0.01 0.09 0.05 0.08 -0.06 0.05 -0.03 0.00 -0.07 0.02 -0.00 -0.00 0.04 -0.00 0.03 0.11 -0.17 -0.28 -0.18 -0.10 0.29 0.04 0.17 0.00 -0.10 -0.12 0.11 0.12 0.38 0.15 -0.00 0.00 0.01 0.00 0.02 0.02 -0.00 0.01 -0.02 -0.01 -0.05 -0.04 0.02 -0.04 -0.05 0.12 0.04 0.06 -0.07 -0.03 0.02 -0.12 0.07 0.07 -0.04 -0.02 0.02 0.06 -0.08 -0.20 -0.09 -0.02 -0.04 -0.01 0.04 -0.02 -0.00 0.02 0.02 0.00 -0.04 -0.08 -0.01 -0.08 -0.19 -0.00 0.01 -0.01 -0.00 -0.04 -0.03 0.09 -0.05 -0.00 0.04 -0.03 -0.12 0.36 -0.08 0.12 -0.06 -0.00 -0.05 0.01 -0.05 0.05 -0.13 -0.03 -0.11 0.00 0.10 0.01 0.00 0.03 0.04 -0.19 0.01 -0.23 -0.00 0.01 -0.02 0.00 0.03 -0.01 0.01 -0.02 0.01 -0.03 0.08 0.03 -0.04 -0.07 -0.07 0.09 0.16 -0.04 -0.10 -0.12 0.06 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.07 -0.03 0.01 -0.04 0.05 0.02 0.22 -0.05 -0.03 0.11 0.01 0.01 0.02 -0.14 -0.05 0.04 0.11 -0.05 -0.19 -0.06 -0.00 -0.04 0.09 0.04 -0.03 0.06 -0.07 -0.02 -0.04 0.06 -0.07 -0.03 0.01 -0.06 -0.03 -0.03 0.20 0.07 0.13 -0.07 0.01 0.01 -0.05 0.04 0.12 0.23 -0.06 -0.15 0.05 -0.09 -0.08 0.09 0.16 -0.04 -0.17 0.08 0.14 -0.11 -0.40 0.05 -0.10 0.11 -0.10 -0.05 -0.11 0.17 -0.26 -0.17 -0.01 -0.12 -0.06 0.25 -0.12 0.02 0.02 -0.03 0.06 0.02 0.01 0.00 0.06 -0.01 0.03 -0.03 -0.15 -0.02 0.01 0.19 0.08 -0.18 -0.16 0.05 0.11 0.08 -0.05 0.18 -0.07 -0.03 -0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 -0.02 0.02 0.07 0.11 -0.05 -0.01 0.05 0.00 0.21 -0.01 -0.02 -0.09 0.05 0.10 -0.12 -0.12 -0.03 -0.07 -0.01 0.08 0.04 0.08 -0.09 -0.13 -0.04 -0.07 -0.01 -0.05 -0.07 0.00 -0.03 -0.01 -0.06 0.18 0.03 -0.15 0.05 0.02 0.01 -0.02 0.02 0.08 0.12 -0.03 -0.12 0.00 -0.10 -0.06 0.06 0.15 0.17 -0.05 0.03 0.32 -0.06 -0.10 0.00 -0.12 0.08 -0.17 -0.11 -0.20 0.10 -0.27 -0.22 -0.01 -0.06 -0.03 -0.32 0.07 0.02 0.01 -0.01 0.03 0.01 -0.02 0.01 0.04 0.01 0.02 -0.11 -0.16 0.11 -0.03 0.36 0.01 0.03 0.17 -0.04 -0.05 -0.27 0.12 0.10 -0.10 -0.25 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.01 0.01 0.03 -0.02 0.10 0.02 0.04 0.10 -0.02 -0.02 0.01 0.01 -0.08 -0.07 -0.03 0.07 0.02 -0.07 -0.04 -0.07 0.08 0.14 -0.03 -0.03 0.06 0.00 -0.10 0.09 -0.01 -0.00 -0.01 -0.02 -0.00 -0.15 -0.12 0.12 -0.13 -0.02 0.00 0.00 0.01 0.02 -0.01 0.11 0.03 0.09 0.13 0.03 0.06 0.07 -0.18 0.02 0.01 -0.07 -0.01 0.04 -0.11 0.07 -0.03 -0.06 0.21 0.08 -0.18 0.35 0.15 -0.01 -0.02 -0.05 0.20 -0.27 0.02 0.00 0.01 0.02 0.01 -0.00 -0.01 0.02 0.01 0.02 0.01 0.03 -0.01 0.00 -0.07 -0.01 -0.02 -0.05 0.01 0.01 0.07 -0.03 -0.00 -0.00 0.03 -0.01 0.03 0.01 -0.00 -0.08 -0.02 0.02 -0.05 0.05 0.03 0.20 -0.02 -0.01 0.16 0.01 0.04 0.02 -0.04 0.01 -0.13 -0.04 -0.06 0.04 0.04 -0.03 -0.10 -0.01 -0.01 -0.03 0.01 -0.06 0.08 0.02 -0.04 0.11 0.04 0.02 -0.07 -0.03 0.02 -0.19 -0.15 -0.03 0.03 0.02 0.02 -0.06 0.04 0.15 0.26 0.05 -0.02 0.13 -0.00 -0.02 0.15 0.03 -0.03 -0.14 0.15 0.14 -0.10 -0.27 -0.04 0.05 0.11 -0.13 0.30 0.12 -0.07 0.49 0.26 -0.00 -0.14 -0.06 -0.04 0.06 0.02 0.03 -0.04 0.07 0.01 0.00 0.00 0.06 0.00 0.02 -0.02 0.04 0.02 -0.02 -0.09 -0.01 -0.01 -0.01 -0.00 -0.00 0.03 -0.02 -0.02 0.05 -0.03 0.05 0.02 0.17 -0.05 0.02 -0.16 0.00 0.13 0.06 0.14 -0.10 0.03 0.12 -0.15 0.24 0.03 -0.01 -0.08 0.03 -0.02 0.05 0.01 -0.00 -0.00 -0.17 -0.05 0.05 0.01 -0.03 0.03 0.03 0.05 -0.08 -0.13 0.01 -0.07 -0.08 -0.02 -0.16 -0.08 0.02 -0.07 0.01 0.01 0.04 -0.02 0.10 -0.02 0.16 -0.20 -0.13 -0.01 -0.19 0.13 0.07 -0.09 0.38 0.04 -0.03 -0.06 -0.06 -0.01 -0.09 -0.18 -0.07 0.01 0.02 0.06 -0.08 -0.06 0.02 -0.09 -0.14 -0.08 -0.48 0.04 0.01 0.04 -0.03 0.09 -0.02 -0.00 -0.01 0.02 -0.06 -0.00 -0.01 0.01 -0.02 -0.02 0.01 0.05 0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.03 0.03 0.06 0.09 0.23 -0.03 -0.05 -0.15 0.02 0.07 0.11 -0.12 0.05 -0.06 -0.01 -0.05 -0.00 0.00 0.00 0.02 -0.05 0.05 -0.07 -0.06 -0.01 -0.04 0.22 0.08 -0.10 -0.00 0.01 -0.02 -0.11 -0.07 0.10 0.16 -0.00 0.09 -0.05 -0.07 -0.18 0.09 -0.05 0.06 -0.01 -0.00 -0.03 -0.00 0.02 -0.00 -0.16 0.03 -0.07 0.11 -0.11 0.08 0.04 -0.17 -0.14 0.03 0.01 0.01 0.08 -0.01 0.01 0.23 0.09 -0.07 -0.13 -0.02 0.12 0.03 0.01 0.13 -0.14 -0.24 -0.59 -0.04 0.00 -0.03 -0.02 -0.00 -0.04 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.02 -0.01 0.01 -0.02 0.04 0.06 0.17 0.06 0.08 0.23 -0.02 0.00 -0.00 -0.03 0.03 -0.08 -0.02 0.00 0.03 0.01 -0.03 0.02 0.05 0.00 0.05 -0.06 -0.03 0.05 -0.01 0.00 -0.01 0.08 0.02 -0.02 -0.03 -0.00 -0.03 -0.02 -0.07 -0.11 -0.00 0.02 -0.00 -0.01 -0.00 -0.02 -0.05 -0.12 -0.20 -0.01 0.04 0.06 -0.00 0.05 -0.06 -0.02 0.00 -0.10 -0.01 0.04 -0.00 -0.01 0.02 0.06 -0.05 -0.03 0.07 0.09 -0.02 -0.04 0.03 -0.02 -0.05 -0.08 -0.21 -0.35 -0.02 0.00 -0.02 -0.15 -0.33 -0.67 -0.01 0.03 -0.06 -0.01 0.01 -0.02 0.03 -0.02 -0.02 0.03 0.08 -0.00 0.02 0.01 0.01 0.00 -0.03 0.02 -0.01 -0.05 0.08 0.04 0.11 0.18 -0.03 -0.10 -0.16 -0.01 -0.06 -0.06 -0.11 0.02 -0.06 -0.09 0.03 -0.17 -0.05 -0.01 0.08 -0.01 -0.11 0.06 0.14 0.01 0.17 -0.16 -0.08 0.16 -0.04 0.01 -0.02 0.25 0.04 -0.04 -0.05 -0.01 -0.07 0.02 -0.02 -0.02 0.03 0.06 0.01 -0.03 -0.01 -0.07 0.03 0.02 0.13 -0.08 0.12 0.10 0.06 -0.04 -0.07 -0.04 -0.10 -0.32 -0.02 0.07 -0.00 -0.00 0.03 0.17 -0.10 -0.06 0.25 0.28 -0.07 -0.11 0.09 -0.03 -0.12 -0.01 -0.09 -0.14 -0.08 0.01 -0.08 0.10 0.14 0.38 0.01 -0.02 0.02 0.02 -0.00 0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.04 -0.07 0.00 0.06 0.04 -0.01 -0.04 -0.01 0.01 -0.03 0.02 0.06 -0.05 0.05 -0.02 0.13 -0.03 -0.00 -0.00 0.01 0.09 -0.23 -0.18 -0.09 0.23 0.04 0.01 0.14 0.00 0.02 -0.00 0.01 -0.07 -0.09 -0.05 0.01 -0.13 -0.06 0.02 -0.02 -0.02 -0.07 0.13 0.08 0.02 0.00 0.05 0.01 -0.04 0.03 0.16 0.05 0.19 0.02 0.12 -0.00 -0.01 0.15 -0.05 -0.02 0.02 -0.01 -0.11 0.02 0.04 -0.09 0.47 0.15 0.02 -0.46 -0.25 -0.03 -0.17 -0.07 0.00 -0.09 -0.06 0.07 -0.02 0.06 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.03 0.00 -0.02 -0.11 -0.02 -0.11 -0.07 -0.11 0.03 -0.12 -0.04 -0.02 -0.02 0.06 -0.05 0.15 0.10 -0.19 0.01 0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.12 -0.02 0.03 -0.07 -0.01 -0.05 -0.00 0.01 0.04 -0.08 0.02 0.03 0.05 -0.07 0.09 -0.02 -0.01 -0.01 0.21 0.04 0.05 0.09 -0.01 0.06 0.01 0.05 -0.05 0.01 0.00 -0.01 0.10 -0.02 0.03 0.19 0.01 0.36 0.00 -0.01 0.01 -0.17 0.00 0.08 0.11 0.06 0.11 0.00 -0.08 -0.26 -0.01 -0.03 0.08 -0.16 -0.01 -0.02 0.06 -0.10 0.03 0.05 0.05 0.05 -0.02 0.02 -0.06 0.00 -0.01 -0.04 0.42 -0.14 0.42 -0.00 -0.01 0.02 -0.01 0.01 -0.03 -0.03 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.04 0.04 -0.01 -0.09 -0.08 0.03 0.05 0.02 -0.02 0.04 -0.02 -0.07 0.11 -0.04 0.04 -0.10 0.19 0.01 0.04 -0.04 -0.07 -0.13 -0.07 -0.00 0.00 0.16 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.05 -0.06 0.07 0.03 -0.02 -0.12 -0.02 0.02 0.01 0.11 0.06 0.08 -0.01 0.00 -0.03 -0.01 0.04 -0.03 0.00 -0.00 -0.26 0.13 -0.03 0.28 0.10 -0.11 0.02 -0.04 -0.15 0.17 0.17 -0.10 -0.30 0.01 0.39 0.36 0.02 -0.16 -0.07 -0.09 0.26 0.07 0.01 0.14 0.10 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.01 0.02 -0.03 -0.04 0.01 -0.01 0.00 0.05 0.16 -0.02 -0.08 0.00 0.01 0.00 0.01 0.01 -0.00 0.01 0.02 0.05 -0.08 -0.01 0.04 0.01 -0.01 -0.02 0.00 0.01 -0.02 0.01 0.05 -0.11 0.03 0.01 0.12 0.03 0.08 -0.04 -0.03 -0.08 -0.03 0.00 -0.01 -0.09 0.13 -0.03 0.09 -0.04 0.02 -0.00 -0.06 -0.00 -0.07 0.12 -0.02 0.15 -0.12 0.01 -0.01 -0.01 0.17 -0.04 0.04 -0.09 -0.00 -0.14 0.01 -0.02 0.02 0.06 -0.05 0.12 -0.05 0.15 -0.01 -0.02 0.19 0.13 0.12 0.09 -0.18 -0.04 0.05 0.13 0.15 -0.38 -0.22 -0.11 0.00 0.04 -0.09 -0.32 -0.37 0.01 -0.05 0.01 -0.23 0.07 -0.17 0.02 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.05 0.16 -0.02 -0.09 0.01 -0.01 -0.00 0.01 0.01 0.00 0.01 0.06 0.05 -0.12 0.01 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 0.02 -0.04 -0.06 -0.07 0.05 0.00 0.06 -0.01 0.09 0.04 0.01 -0.00 -0.03 0.02 -0.10 -0.03 0.06 0.01 -0.08 0.01 0.02 -0.02 0.02 -0.10 -0.01 -0.00 0.00 0.00 -0.04 0.04 0.01 -0.06 -0.00 -0.10 -0.00 0.00 -0.00 -0.12 0.02 0.06 0.02 -0.05 -0.03 -0.02 -0.10 -0.13 -0.03 -0.00 0.08 -0.07 -0.01 0.02 -0.10 0.45 0.31 0.04 -0.00 -0.01 -0.08 0.55 0.37 -0.01 -0.01 -0.04 -0.19 0.06 -0.12 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.02 -0.07 0.01 0.04 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.06 -0.00 0.04 0.01 -0.03 -0.01 0.00 0.01 -0.02 0.01 0.07 -0.09 0.01 0.06 0.08 -0.03 -0.02 -0.05 -0.04 -0.03 0.08 0.06 -0.01 -0.05 0.03 0.00 -0.05 -0.08 -0.03 -0.01 0.04 -0.02 -0.02 0.05 -0.00 -0.03 -0.11 0.01 -0.01 0.00 0.05 0.03 0.04 0.03 0.00 0.04 0.00 -0.02 0.01 0.03 -0.06 0.08 -0.18 0.04 -0.22 -0.05 0.16 0.29 0.10 0.14 -0.26 -0.05 0.09 0.22 -0.05 0.37 0.22 -0.06 -0.01 0.01 -0.19 0.50 0.23 -0.01 -0.07 -0.02 0.09 -0.03 0.05 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 0.00 0.00 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.01 0.01 0.02 0.04 -0.02 -0.02 -0.01 -0.01 0.02 0.02 0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.03 -0.07 -0.16 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.04 -0.01 -0.00 0.01 0.03 0.04 0.00 0.01 -0.02 0.04 0.03 -0.07 0.00 0.02 0.04 -0.00 0.01 0.01 0.02 0.00 -0.00 0.01 0.02 0.03 0.21 0.40 0.84 -0.00 -0.00 -0.00 0.04 0.07 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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 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 0.03 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.15 -0.09 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -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 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.05 -0.03 -0.16 0.83 0.49 -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 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.04 0.00 0.04 -0.03 0.03 -0.03 0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.14 -0.12 -0.05 -0.09 0.14 0.18 0.03 -0.05 -0.17 -0.03 0.03 -0.01 0.03 0.02 -0.04 0.01 -0.02 0.02 0.03 -0.02 -0.01 0.07 0.04 -0.05 0.02 -0.06 0.07 0.04 0.03 0.02 -0.05 0.01 -0.01 -0.00 0.00 -0.03 0.01 -0.02 0.04 -0.23 -0.17 -0.11 0.18 0.30 0.42 0.04 0.18 -0.19 0.25 0.11 -0.40 0.07 0.07 0.07 -0.01 0.02 0.03 0.12 0.04 0.01 0.06 0.06 0.13 -0.02 -0.11 -0.21 -0.05 0.02 -0.03 -0.04 -0.11 -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 0.00 0.01 0.01 0.03 0.01 0.01 0.03 -0.01 -0.01 0.00 -0.01 0.01 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 0.01 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.08 -0.16 -0.01 -0.01 -0.01 0.01 0.01 0.03 0.00 0.02 -0.02 0.01 0.00 -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 -0.04 -0.09 -0.19 -0.00 0.00 -0.00 0.20 0.39 0.85 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.05 -0.00 -0.01 -0.18 -0.00 0.05 0.01 -0.19 0.09 0.17 0.34 -0.20 0.05 -0.01 0.02 -0.09 -0.03 0.00 0.07 0.00 0.02 0.01 0.02 0.02 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.04 0.02 0.02 -0.02 -0.01 0.02 -0.01 -0.00 -0.04 -0.21 0.12 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 0.27 -0.22 0.04 0.09 -0.00 0.01 0.10 -0.12 0.13 -0.03 0.13 -0.19 0.01 -0.04 0.07 0.05 -0.03 -0.05 0.01 -0.04 -0.03 -0.03 -0.01 0.00 -0.05 0.10 0.03 -0.27 -0.27 0.19 0.03 -0.02 0.02 0.09 -0.44 0.16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.05 0.02 -0.01 -0.00 0.07 0.02 -0.04 0.01 -0.01 0.00 -0.23 0.02 -0.11 0.01 -0.01 -0.00 0.08 0.03 -0.03 -0.04 -0.06 0.04 0.02 0.00 -0.01 -0.12 -0.01 0.03 0.33 -0.05 0.11 0.01 0.02 0.01 -0.00 -0.01 -0.00 -0.02 0.04 0.04 -0.15 0.09 0.04 -0.02 -0.00 0.02 0.00 -0.04 -0.06 0.04 -0.01 0.00 0.01 0.01 0.01 -0.03 -0.02 0.08 -0.05 0.04 -0.01 -0.05 0.03 0.06 0.23 0.02 0.30 0.02 0.03 -0.35 0.20 -0.01 0.07 0.25 -0.07 0.04 0.09 -0.29 -0.11 -0.03 -0.05 -0.02 -0.07 0.34 0.17 0.05 0.08 -0.08 0.14 -0.08 0.10 -0.08 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 -0.00 -0.02 -0.01 0.01 -0.00 0.01 -0.00 0.05 -0.02 0.04 -0.00 0.01 0.01 0.04 0.00 -0.01 -0.01 -0.01 0.01 0.05 -0.04 0.05 -0.07 -0.01 -0.02 -0.08 0.06 -0.05 0.03 -0.00 0.03 0.00 -0.01 -0.01 -0.02 0.10 0.03 0.03 -0.06 0.00 -0.02 0.00 0.02 0.01 -0.07 -0.08 0.02 -0.00 -0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.01 0.01 0.00 0.23 -0.04 -0.01 0.10 -0.01 0.11 -0.01 0.03 -0.21 -0.10 -0.10 0.13 -0.03 -0.02 -0.21 0.06 -0.47 -0.37 -0.01 -0.08 -0.03 -0.15 0.51 0.27 0.03 0.04 0.01 -0.04 0.03 -0.03 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.03 0.02 -0.01 -0.02 -0.09 -0.01 0.02 0.02 0.02 -0.02 -0.07 0.06 -0.08 0.14 0.02 0.03 -0.00 -0.05 0.05 -0.03 -0.05 -0.06 -0.00 -0.01 0.02 -0.02 0.08 0.07 0.01 0.06 -0.01 0.03 0.03 -0.02 0.04 -0.10 0.02 -0.03 0.00 0.02 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.02 -0.01 -0.00 -0.25 0.05 -0.04 -0.20 0.03 -0.23 0.02 -0.08 0.39 0.04 0.08 -0.10 -0.03 0.03 0.20 0.08 -0.47 -0.28 0.04 -0.04 -0.07 0.01 0.35 0.27 -0.04 -0.06 -0.01 0.01 -0.02 0.02 0.07 0.05 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 -0.11 0.02 -0.25 0.01 -0.00 -0.01 0.02 0.05 -0.08 0.04 0.11 -0.11 0.06 -0.02 0.00 0.01 0.06 0.00 -0.02 -0.01 -0.02 0.01 0.04 -0.03 0.01 -0.04 0.02 -0.00 -0.13 0.04 -0.08 0.02 0.01 0.03 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.75 0.24 -0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.00 0.02 0.00 -0.00 0.00 -0.11 0.05 -0.17 -0.00 0.01 -0.00 0.20 -0.05 -0.06 0.05 -0.00 0.06 -0.01 0.09 -0.09 -0.06 -0.03 -0.01 -0.12 0.00 -0.14 -0.03 0.05 -0.03 -0.01 -0.00 0.02 -0.03 -0.01 -0.02 -0.03 -0.01 -0.12 0.05 -0.17 -0.09 -0.03 -0.03 0.02 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 0.01 0.02 0.02 -0.05 -0.07 0.04 0.35 0.03 -0.10 -0.08 0.02 0.01 0.00 0.08 -0.00 0.02 0.03 -0.02 -0.04 -0.09 -0.03 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 0.03 -0.02 -0.03 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.21 -0.11 0.10 0.00 0.00 -0.00 0.02 0.01 0.00 -0.01 0.10 -0.05 -0.09 0.21 0.25 -0.06 -0.11 -0.11 -0.01 0.14 0.07 0.01 0.19 -0.34 -0.06 0.10 0.34 0.00 -0.06 -0.05 -0.01 -0.00 -0.01 0.01 0.02 0.02 -0.24 -0.25 0.17 -0.01 0.02 -0.00 -0.28 -0.20 0.16 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.03 0.01 -0.02 0.00 0.02 0.00 -0.00 -0.02 -0.02 -0.01 0.02 0.01 0.06 0.00 -0.02 -0.01 -0.00 0.00 0.02 -0.09 -0.01 0.03 0.04 -0.02 0.03 0.08 0.05 -0.12 -0.00 0.01 -0.01 -0.15 0.25 0.12 0.10 -0.15 -0.03 -0.01 0.02 0.10 0.09 -0.13 -0.02 -0.09 0.14 -0.03 -0.02 0.02 -0.13 0.00 -0.05 -0.04 -0.05 0.02 -0.00 0.01 -0.00 0.22 -0.14 -0.14 -0.05 0.10 -0.07 -0.02 0.15 0.11 0.01 -0.17 0.31 0.03 -0.08 -0.28 0.01 0.21 -0.22 -0.09 0.18 -0.31 -0.27 -0.16 0.16 -0.04 -0.10 0.07 -0.02 -0.05 0.02 -0.05 -0.04 0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.02 -0.03 0.01 -0.15 -0.07 0.11 -0.00 -0.27 -0.03 -0.07 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.06 -0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.04 0.06 0.03 0.03 -0.03 -0.06 -0.04 -0.03 0.02 0.02 -0.03 -0.01 -0.02 0.03 0.01 0.00 -0.00 -0.03 0.00 -0.01 0.27 0.55 -0.12 -0.00 -0.00 0.00 0.02 0.02 0.03 0.02 -0.00 0.02 -0.00 -0.01 -0.01 0.02 0.00 0.02 0.04 -0.01 0.01 0.01 0.04 -0.05 -0.03 0.04 -0.08 -0.08 -0.04 0.03 0.01 0.02 -0.01 0.30 0.58 -0.13 0.01 0.01 -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 -0.01 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 0.02 0.02 -0.04 -0.01 -0.08 0.00 0.02 0.01 0.01 -0.01 0.00 0.12 0.14 -0.05 -0.09 -0.01 0.02 -0.09 -0.12 0.01 -0.04 0.03 0.00 -0.04 0.08 0.05 0.06 -0.06 0.02 0.01 0.02 0.01 0.02 -0.03 -0.03 -0.01 0.01 0.03 0.03 -0.02 -0.06 -0.01 -0.01 0.00 -0.03 -0.02 0.01 -0.01 0.00 0.07 0.33 0.48 0.07 -0.15 0.07 0.00 -0.24 -0.16 0.04 0.20 -0.43 0.08 0.10 0.26 0.03 0.03 -0.13 -0.04 0.04 -0.08 -0.18 -0.04 0.02 0.05 0.18 -0.10 -0.00 -0.04 -0.02 0.08 0.07 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.04 0.01 -0.03 0.02 0.15 0.04 -0.14 0.02 -0.16 -0.04 0.09 -0.00 0.07 -0.04 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.07 0.05 -0.08 -0.05 -0.01 0.05 -0.11 -0.06 0.00 0.03 0.01 0.01 0.01 -0.03 0.05 0.01 0.01 -0.01 -0.04 0.03 -0.23 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.03 -0.03 -0.02 0.00 -0.01 -0.25 0.19 0.33 -0.01 -0.02 0.01 0.11 0.02 -0.12 0.10 -0.22 0.12 0.01 0.13 -0.12 -0.14 0.09 -0.14 -0.06 0.05 0.22 -0.04 0.03 -0.06 -0.09 0.02 -0.06 -0.00 -0.00 0.00 0.07 0.12 -0.09 -0.39 0.23 0.33 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.05 0.01 -0.04 0.01 -0.05 -0.01 0.02 -0.02 0.00 0.08 -0.02 0.01 -0.02 0.01 -0.00 -0.01 0.02 -0.01 -0.13 -0.06 0.17 0.06 0.01 -0.08 0.08 0.10 -0.11 -0.05 -0.03 0.02 -0.00 0.05 -0.08 0.01 0.01 0.00 -0.04 -0.01 0.02 0.04 0.00 0.01 -0.01 0.02 -0.04 -0.10 -0.05 0.05 -0.02 -0.02 0.02 -0.10 0.07 0.07 0.01 0.02 -0.01 0.03 0.03 0.27 -0.14 0.37 -0.15 -0.01 -0.31 0.13 0.22 -0.11 0.08 0.18 -0.03 -0.38 0.13 -0.06 0.09 0.25 -0.08 0.21 -0.05 0.01 -0.03 -0.12 -0.14 0.11 -0.14 0.10 0.06 0.03 0.04 -0.02 0.01 -0.00 0.01 -0.03 -0.00 -0.01 0.00 -0.00 -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 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 0.06 -0.01 -0.01 -0.02 0.02 0.01 -0.03 -0.02 0.01 -0.02 -0.06 0.04 -0.08 -0.12 -0.04 0.01 -0.01 -0.01 0.01 0.03 0.07 -0.11 -0.01 -0.08 0.13 -0.01 0.00 0.00 0.30 0.01 0.09 -0.02 0.01 0.01 0.01 0.00 -0.00 0.02 0.03 0.12 0.01 -0.00 -0.01 -0.01 -0.03 -0.01 0.04 -0.01 -0.01 -0.02 0.01 -0.04 -0.34 0.08 -0.17 -0.35 0.24 -0.52 -0.35 -0.20 0.18 -0.00 0.03 -0.01 -0.03 0.02 0.01 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 -0.00 -0.00 0.00 -0.04 0.02 0.02 -0.01 -0.00 -0.11 -0.07 0.06 0.00 -0.02 -0.02 -0.01 0.03 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.12 0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.20 -0.02 -0.04 0.01 -0.01 -0.02 -0.01 0.04 0.00 -0.01 0.07 -0.02 0.00 -0.02 0.04 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.03 0.01 -0.00 -0.08 0.61 -0.28 0.00 0.00 -0.00 0.53 0.31 -0.27 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.00 0.02 -0.02 0.04 0.01 -0.01 0.00 -0.03 -0.00 0.12 0.04 -0.10 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.02 0.00 -0.01 -0.00 -0.02 0.01 -0.00 0.02 0.03 -0.06 0.03 -0.03 0.07 -0.06 -0.01 -0.01 -0.11 -0.12 0.27 -0.04 -0.03 0.04 0.05 -0.00 0.02 0.02 0.01 -0.01 -0.02 0.01 -0.03 -0.10 0.05 -0.03 -0.00 -0.00 0.00 -0.25 0.03 0.11 0.02 -0.16 -0.02 -0.00 0.07 0.02 0.33 -0.05 -0.01 -0.15 0.03 0.05 -0.29 0.09 -0.22 -0.14 0.00 -0.05 0.61 0.14 -0.04 0.03 0.07 -0.03 -0.09 0.13 -0.06 -0.03 -0.03 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.04 -0.02 0.04 0.10 -0.03 -0.01 -0.04 0.00 0.01 -0.01 0.03 -0.01 -0.01 -0.02 -0.01 -0.02 0.03 -0.01 0.01 0.01 -0.02 0.11 0.04 -0.01 0.06 -0.04 0.08 -0.05 -0.00 -0.02 0.04 0.04 -0.08 -0.08 -0.03 0.03 0.03 0.00 0.01 -0.06 -0.04 0.04 -0.01 0.01 -0.02 0.03 -0.01 0.01 -0.00 0.02 -0.01 -0.04 -0.03 -0.01 -0.00 0.41 0.08 0.01 -0.30 -0.11 -0.08 0.01 0.00 -0.03 -0.01 -0.05 -0.35 0.16 -0.29 -0.32 0.06 -0.21 0.43 0.10 -0.04 -0.08 -0.17 0.10 0.01 -0.04 0.02 0.03 0.06 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.06 -0.03 0.05 -0.09 0.03 0.01 0.03 0.00 -0.01 0.01 -0.03 0.01 0.00 -0.01 0.11 0.03 -0.05 -0.02 0.05 0.03 -0.04 -0.13 -0.01 -0.05 0.00 0.01 -0.01 -0.09 0.01 -0.05 0.04 0.05 -0.11 0.04 0.00 0.01 0.08 -0.01 0.04 0.05 0.03 -0.03 -0.01 -0.01 0.01 0.04 -0.02 0.02 0.00 -0.02 0.01 0.08 0.03 0.15 -0.01 -0.27 -0.10 -0.02 0.26 0.14 -0.04 -0.01 0.01 0.04 -0.01 -0.13 -0.24 0.08 -0.19 0.16 -0.05 0.14 0.69 0.14 -0.02 0.07 0.14 -0.08 0.03 -0.06 0.03 -0.03 -0.06 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 0.05 -0.14 0.05 -0.05 0.07 -0.02 0.12 -0.01 -0.03 0.00 -0.02 -0.03 -0.02 0.08 -0.02 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 -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 -0.06 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.04 -0.01 0.01 0.08 0.06 0.07 0.01 0.04 -0.00 -0.02 0.07 -0.01 0.04 -0.02 0.03 -0.04 -0.01 -0.02 -0.00 0.01 0.01 0.04 -0.01 0.03 0.02 0.00 0.00 0.01 0.65 -0.32 0.02 -0.01 0.00 -0.39 -0.39 0.27 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 0.03 0.03 -0.02 0.10 -0.04 -0.01 -0.03 -0.03 0.02 -0.02 0.05 -0.02 0.11 0.00 -0.07 -0.06 0.03 0.03 -0.03 -0.06 0.05 -0.16 0.00 -0.00 -0.05 0.01 -0.05 -0.04 0.01 -0.04 -0.04 -0.02 0.03 0.05 0.02 -0.02 0.05 -0.01 0.03 -0.03 -0.04 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.02 0.03 -0.01 0.59 0.15 0.02 0.08 0.17 0.16 0.01 -0.13 -0.17 -0.15 0.05 -0.04 0.03 0.01 0.20 -0.04 0.03 -0.01 0.31 -0.08 0.24 0.25 0.04 0.02 -0.04 -0.22 0.11 0.06 -0.01 -0.01 0.12 0.19 -0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.01 0.00 -0.02 -0.00 -0.02 -0.01 -0.06 0.02 0.01 0.01 0.02 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.05 0.02 0.05 -0.01 -0.02 -0.03 0.03 -0.04 -0.01 -0.03 0.01 -0.05 -0.02 -0.01 0.01 -0.00 -0.01 0.01 0.17 -0.01 0.11 0.02 -0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.00 0.01 0.00 0.01 -0.01 -0.03 0.01 -0.00 0.01 -0.02 0.01 -0.12 -0.21 -0.28 0.01 0.21 0.03 -0.02 0.06 0.01 -0.55 0.10 -0.04 0.24 -0.01 0.09 0.07 -0.05 0.08 0.01 0.00 -0.01 0.07 0.01 0.01 -0.02 0.05 -0.02 -0.51 0.26 -0.08 -0.05 -0.09 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.00 -0.01 -0.01 -0.08 -0.04 0.01 0.00 -0.06 0.01 0.02 -0.07 0.03 0.02 0.03 -0.02 -0.02 -0.03 -0.08 -0.00 0.04 0.03 0.01 0.04 0.03 0.01 -0.00 0.04 0.00 0.00 -0.00 0.01 0.00 -0.01 0.16 0.01 0.05 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.06 0.06 -0.01 0.02 0.25 0.38 0.00 -0.28 -0.03 0.01 0.08 -0.01 0.29 -0.08 0.09 -0.39 -0.00 -0.10 -0.05 0.03 -0.05 0.03 -0.01 0.04 -0.07 -0.01 -0.00 0.02 -0.01 -0.00 -0.44 0.22 -0.06 0.13 0.28 -0.16 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 -0.00 -0.01 -0.00 -0.02 0.00 -0.02 -0.04 0.09 -0.05 -0.02 0.11 -0.05 -0.08 -0.04 0.04 -0.07 -0.01 -0.08 0.04 -0.02 0.06 -0.00 -0.02 0.05 -0.01 -0.07 0.15 0.11 0.04 -0.04 -0.05 0.03 -0.08 0.06 -0.01 0.05 -0.07 0.03 -0.07 0.08 0.03 -0.03 0.02 -0.00 -0.00 -0.03 -0.06 0.10 -0.00 0.00 -0.00 0.12 -0.09 0.01 0.47 0.17 0.06 -0.06 -0.01 -0.02 0.06 -0.37 -0.01 0.09 -0.00 0.01 0.01 -0.02 0.06 -0.08 0.08 -0.10 -0.06 0.03 -0.06 -0.02 0.01 -0.02 0.01 -0.08 0.04 -0.21 0.13 -0.04 -0.19 -0.45 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 0.02 0.03 -0.01 -0.02 -0.05 0.03 0.04 -0.10 0.04 0.08 0.01 -0.02 -0.06 -0.00 0.02 0.01 0.02 -0.03 -0.00 -0.03 0.01 -0.02 -0.06 0.08 0.16 0.05 -0.03 -0.05 0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.02 -0.06 0.07 0.03 -0.02 -0.02 0.02 -0.01 -0.06 -0.08 0.11 -0.01 0.00 -0.00 -0.11 0.07 -0.01 0.09 -0.13 -0.24 -0.02 -0.01 -0.06 -0.03 0.24 0.08 -0.25 0.06 -0.04 0.40 -0.03 0.03 0.19 -0.08 0.17 -0.32 0.12 -0.31 0.06 0.03 -0.03 -0.00 0.14 -0.07 0.06 -0.02 -0.00 0.13 0.34 -0.20 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -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 0.04 -0.01 -0.00 -0.03 0.03 -0.01 -0.06 0.03 0.00 0.07 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.03 -0.01 -0.07 0.05 -0.10 0.07 0.02 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.01 0.02 -0.03 0.01 -0.05 -0.03 0.04 0.00 -0.00 0.00 0.05 -0.01 -0.00 -0.06 0.08 0.21 0.05 -0.07 0.05 -0.01 0.05 -0.03 0.13 -0.04 0.02 -0.20 0.02 -0.05 0.46 -0.23 0.47 -0.35 0.14 -0.35 0.17 0.04 -0.00 0.02 -0.10 0.04 -0.01 -0.01 0.01 -0.04 -0.11 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 0.09 -0.10 0.03 -0.07 0.03 0.01 -0.14 0.11 -0.02 -0.01 0.02 0.02 -0.04 0.03 -0.04 0.01 0.01 -0.01 0.01 -0.06 0.07 0.01 0.00 0.00 -0.02 0.01 -0.03 -0.00 0.00 -0.00 -0.03 0.02 -0.04 0.05 0.02 -0.01 0.10 -0.10 0.02 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.09 0.02 -0.03 -0.41 -0.15 -0.15 0.07 -0.28 -0.01 -0.07 0.62 0.05 -0.08 0.02 -0.00 0.07 -0.01 -0.04 -0.16 0.07 -0.17 0.15 -0.06 0.15 -0.14 -0.04 0.00 0.11 -0.15 0.04 0.02 -0.02 0.01 -0.05 -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 0.02 0.03 -0.01 -0.03 -0.03 0.01 -0.00 -0.01 0.01 -0.04 0.03 -0.01 -0.09 -0.09 -0.04 0.03 0.05 0.03 0.00 0.00 0.01 0.04 0.05 -0.03 -0.03 -0.01 -0.00 0.03 -0.01 0.03 -0.01 -0.00 0.01 0.03 -0.02 0.05 -0.06 -0.01 0.00 0.06 -0.02 -0.00 0.01 0.02 -0.03 -0.01 0.00 -0.00 0.03 0.02 -0.02 0.29 0.21 0.36 -0.05 -0.31 -0.10 0.03 -0.07 0.02 -0.48 0.08 0.03 0.53 -0.06 -0.09 -0.02 0.02 -0.01 -0.13 0.04 -0.11 0.10 0.03 -0.01 0.07 -0.00 -0.02 0.06 -0.01 -0.00 -0.03 -0.03 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 0.01 0.02 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 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.04 -0.09 0.04 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.02 0.00 0.02 0.00 -0.01 -0.01 -0.00 -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 0.44 0.84 -0.30 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.02 0.00 -0.02 0.02 -0.01 -0.01 0.01 -0.03 0.03 -0.01 -0.07 0.05 0.07 0.00 -0.00 -0.03 -0.03 -0.04 0.03 0.02 0.02 -0.02 -0.02 0.00 -0.01 0.03 -0.01 0.02 0.02 0.01 -0.01 0.04 -0.01 0.04 -0.06 -0.01 -0.00 0.03 -0.03 0.01 0.01 0.01 -0.01 0.03 -0.01 0.01 0.01 0.02 -0.01 0.57 -0.12 -0.44 -0.01 -0.00 -0.04 -0.02 0.15 0.04 0.54 -0.03 -0.12 0.08 -0.02 0.08 -0.01 0.01 -0.03 -0.12 0.05 -0.12 0.13 0.04 -0.02 0.04 0.02 -0.02 -0.17 0.04 -0.00 -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 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.12 0.03 0.03 -0.00 -0.13 0.06 -0.05 0.06 -0.02 0.02 0.01 -0.03 0.04 -0.07 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.01 0.02 0.00 0.01 0.11 -0.11 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.05 0.14 -0.08 0.02 0.08 0.09 -0.07 0.70 0.06 0.01 -0.12 0.05 -0.07 -0.02 0.03 -0.21 0.04 0.05 0.02 -0.02 0.03 0.03 -0.02 0.05 -0.08 -0.03 0.02 0.18 0.37 -0.22 0.04 -0.03 0.01 -0.22 -0.14 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 0.01 0.00 -0.00 0.03 0.01 0.00 -0.01 0.04 -0.02 0.01 -0.02 0.00 -0.05 -0.00 -0.06 0.00 -0.13 -0.02 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 -0.01 0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.01 -0.02 0.02 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.05 0.03 0.18 0.24 0.28 0.11 0.43 0.19 -0.09 0.68 0.26 -0.06 0.01 0.01 -0.01 0.00 0.01 -0.04 0.02 -0.04 -0.05 0.01 -0.04 -0.03 -0.00 -0.00 -0.03 -0.07 0.04 0.02 -0.01 0.00 0.06 0.03 -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 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.02 0.02 -0.04 -0.00 -0.01 0.00 0.03 0.00 -0.01 0.02 -0.07 0.11 -0.16 0.01 -0.08 0.12 0.04 -0.02 0.02 -0.01 0.01 0.15 0.03 0.00 -0.14 0.01 -0.07 0.00 -0.01 0.01 -0.03 -0.10 0.15 -0.04 0.02 -0.01 0.00 0.01 -0.01 -0.29 -0.03 -0.04 -0.02 0.08 0.01 0.01 0.01 -0.03 -0.15 -0.02 0.06 -0.25 0.04 0.05 -0.03 0.11 -0.19 -0.15 0.17 -0.34 0.58 0.21 -0.16 0.01 0.04 -0.02 0.15 -0.07 0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 0.01 0.01 -0.01 0.01 -0.04 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.01 0.02 0.00 0.02 -0.00 0.04 -0.01 -0.00 -0.00 0.01 -0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.16 -0.05 0.02 -0.02 -0.01 0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 0.02 -0.03 -0.19 0.08 -0.05 -0.00 -0.01 0.00 0.24 -0.03 -0.15 -0.01 -0.10 -0.03 -0.00 0.01 0.01 -0.06 -0.01 0.01 -0.28 0.03 0.06 -0.00 -0.01 0.02 -0.02 -0.01 0.01 -0.08 -0.03 0.02 -0.00 -0.02 0.01 0.78 -0.34 0.05 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 -0.00 0.00 -0.04 0.01 -0.02 0.02 0.05 -0.02 -0.01 -0.02 0.01 0.01 -0.01 0.00 0.07 -0.01 -0.02 -0.01 -0.04 0.02 -0.12 0.01 0.06 0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.02 0.08 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.02 -0.02 0.02 0.01 -0.01 0.02 -0.05 0.02 -0.01 0.00 0.02 -0.01 -0.27 0.04 0.18 -0.06 0.08 0.00 0.03 0.07 -0.11 0.46 0.07 -0.14 0.67 -0.15 -0.21 0.04 -0.01 0.03 0.07 -0.02 0.05 0.08 0.02 -0.00 -0.02 0.07 -0.03 0.19 -0.08 0.01 -0.04 -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 0.01 -0.00 0.00 0.11 0.15 -0.09 -0.03 -0.07 0.04 0.04 -0.02 0.00 -0.03 -0.00 0.02 -0.01 -0.06 0.08 0.04 -0.00 -0.02 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 -0.09 -0.09 0.06 -0.01 0.01 -0.02 0.01 -0.00 0.00 0.01 0.05 -0.03 0.10 0.00 -0.02 -0.37 -0.33 -0.26 0.17 0.41 -0.48 -0.14 -0.01 0.03 -0.17 0.04 0.04 -0.04 0.01 -0.03 -0.05 0.01 -0.03 -0.07 -0.02 0.01 -0.08 0.20 -0.07 -0.04 0.02 -0.00 -0.13 -0.09 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 0.04 0.08 -0.06 -0.02 -0.06 0.03 0.02 -0.03 0.01 -0.00 -0.01 -0.00 -0.04 0.02 -0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.05 -0.03 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.03 0.06 -0.04 0.00 -0.01 -0.01 0.56 -0.31 0.35 -0.23 -0.15 0.56 -0.01 0.03 -0.02 0.00 -0.02 -0.03 -0.05 0.02 -0.05 -0.04 0.01 -0.03 -0.04 -0.01 -0.00 -0.05 0.07 -0.02 0.00 -0.00 0.00 -0.12 -0.09 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 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.07 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.03 0.15 0.04 -0.01 -0.05 -0.06 0.08 -0.06 0.04 -0.09 -0.01 0.00 -0.00 -0.09 0.06 -0.13 -0.09 -0.04 0.04 -0.01 -0.00 0.00 0.10 -0.02 0.06 0.00 -0.00 0.00 0.01 0.02 -0.01 0.13 0.02 -0.02 0.06 -0.09 0.03 -0.03 0.08 0.09 -0.05 -0.15 0.15 -0.07 0.11 0.19 0.41 -0.15 0.37 0.36 -0.12 0.32 0.40 0.08 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.00 -0.03 -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 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.01 -0.07 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 0.02 0.01 -0.01 0.01 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.06 0.01 0.05 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.11 -0.49 0.46 0.29 0.31 0.57 -0.06 0.03 -0.05 -0.05 0.01 -0.04 -0.05 -0.01 0.00 -0.01 -0.02 0.01 0.01 -0.00 -0.00 -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 -0.00 0.00 0.03 -0.11 0.05 -0.06 -0.10 0.06 0.01 -0.16 0.07 0.00 0.01 -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 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.27 -0.12 -0.00 0.00 -0.00 0.00 0.00 0.00 0.12 0.20 -0.12 0.00 0.01 0.01 -0.15 0.11 -0.08 0.04 0.18 -0.15 -0.01 0.05 -0.05 -0.02 -0.04 -0.07 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.12 -0.51 0.27 -0.00 0.00 -0.00 -0.39 -0.34 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 -0.00 0.00 -0.00 -0.00 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 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.10 0.18 -0.26 -0.17 -0.09 0.10 0.01 -0.12 0.20 0.00 0.00 -0.00 0.03 0.11 -0.17 0.24 0.14 -0.16 -0.00 -0.00 0.00 -0.16 -0.21 0.29 0.00 -0.00 0.00 0.00 0.00 -0.00 0.27 0.04 0.04 -0.00 -0.03 -0.01 0.00 0.03 0.01 -0.00 -0.02 0.00 0.05 0.01 0.02 -0.38 0.04 -0.16 0.20 0.05 -0.02 -0.42 -0.02 -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 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.22 0.01 -0.10 0.28 0.03 0.04 0.30 -0.07 0.22 0.00 0.00 -0.00 -0.23 0.06 -0.18 -0.28 -0.02 -0.06 0.00 0.00 -0.00 0.12 -0.03 0.08 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.03 -0.02 -0.01 -0.01 0.02 -0.04 -0.04 0.00 -0.01 0.00 0.02 0.00 0.00 -0.32 0.19 -0.40 0.19 -0.12 0.26 0.26 0.13 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.04 -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 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.16 0.82 -0.48 -0.05 -0.02 0.06 0.10 -0.00 0.03 0.01 0.05 0.05 -0.00 -0.18 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 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.01 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 -0.03 0.16 -0.10 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.11 -0.52 -0.47 0.02 0.61 -0.29 -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 0.01 -0.01 -0.04 0.01 -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 0.02 -0.11 0.06 -0.34 -0.09 0.44 0.77 -0.00 0.25 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 -0.01 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 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.08 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 -0.02 -0.05 -0.00 0.00 -0.00 0.01 -0.07 0.04 0.02 0.00 -0.02 0.02 -0.00 0.01 -0.08 -0.41 -0.39 -0.02 -0.51 0.26 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.19 0.54 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.01 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 -0.02 -0.07 0.00 -0.00 0.00 -0.01 0.05 -0.03 -0.01 -0.00 0.02 -0.01 0.00 -0.00 0.06 0.29 0.27 0.02 0.36 -0.18 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 0.27 0.77 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.09 0.01 -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 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.49 -0.13 0.65 -0.53 -0.00 -0.18 -0.00 -0.02 -0.02 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -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 -0.05 -0.04 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -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 0.02 -0.01 0.60 0.40 -0.45 0.02 0.01 -0.01 0.11 -0.24 0.44 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 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 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.04 -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 -0.01 0.00 -0.37 -0.24 0.27 -0.05 -0.03 0.03 0.18 -0.40 0.73 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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 0.05 -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 -0.04 -0.02 0.03 0.72 0.45 -0.52 0.01 -0.02 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 -0.00 0.00 0.00 0.00 -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 -0.07 0.06 -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 0.20 -0.04 -0.03 0.00 0.00 0.00 0.75 -0.62 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.09 0.02 0.01 -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 0.01 -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 -0.00 0.95 -0.17 -0.15 0.00 -0.00 -0.00 -0.16 0.13 -0.02 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 18.99840 18.99840 18.99840 18.99840 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 371.02153 0.99999 0.00104 0.00531 -0.00107 0.99998 0.00652 -0.0053 -0.00652 0.99996 asymmetric 1 0.01625 0.00531 0.00483 0.33854 0.11064 0.10064 621317.7 36.73 43.05 48.18 58.12 71.85 86.39 112.04 131.56 146.55 186.97 216.14 240.55 247.10 263.15 310.86 344.34 362.01 418.62 456.70 499.25 541.53 567.44 577.08 599.32 638.28 668.10 708.57 748.24 797.19 829.53 843.88 854.41 937.50 955.83 994.73 1006.52 1048.86 1096.74 1116.73 1174.64 1198.94 1210.31 1272.69 1279.06 1287.54 1302.09 1363.60 1382.43 1396.83 1410.41 1448.58 1473.78 1514.75 1526.52 1542.25 1577.74 1598.38 1611.82 1645.30 1689.07 1700.46 1734.78 1763.35 1781.44 1822.60 1838.85 1849.62 1860.94 1889.27 1922.36 1934.23 1963.29 1970.59 1998.94 2018.34 2034.65 2052.51 2097.31 2113.96 2139.82 2169.63 2178.69 2203.86 2296.35 2337.76 4413.98 4432.82 4453.88 4516.17 4516.45 4532.98 4596.35 4617.92 4626.54 4673.43 4683.18 0.236647 0.257489 0.258433 0.183223 -2061.445112 -2061.424271 -2061.423327 -2061.498537 161.577 76.001 158.293 0.000 0.000 0.000 0.889 2.981 43.626 0.889 2.981 35.699 159.799 70.039 78.968 1 0.593 1.985 6.149 2 0.594 1.984 5.834 3 0.594 1.983 5.612 4 0.594 1.981 5.239 5 0.595 1.978 4.820 6 0.597 1.973 4.456 7 0.599 1.964 3.944 8 0.602 1.955 3.629 9 0.604 1.948 3.418 10 0.612 1.923 2.947 11 0.618 1.902 2.669 12 0.624 1.883 2.467 13 0.626 1.877 2.416 14 0.630 1.863 2.299 15 0.645 1.817 1.992 16 0.657 1.780 1.808 17 0.664 1.760 1.719 18 0.687 1.691 1.468 19 0.704 1.640 1.323 20 0.725 1.581 1.180 21 0.747 1.520 1.054 22 0.761 1.482 0.983 23 0.767 1.468 0.959 24 0.780 1.434 0.904 25 0.803 1.375 0.815 26 0.822 1.329 0.754 27 0.848 1.267 0.677 28 0.875 1.206 0.610 29 0.909 1.131 0.536 30 0.933 1.082 0.492 31 0.944 1.061 0.473 32 0.951 1.045 0.460 0.529050e-84 -84.276504 -194.053821 0.374681e+25 24.573662 56.582948 0.133237e-99 -99.875374 -229.971547 1 0.811115e+01 0.909083 2.093240 2 0.691904e+01 0.840046 1.934277 3 0.618208e+01 0.791134 1.821654 4 0.512143e+01 0.709391 1.633434 5 0.413944e+01 0.616941 1.420560 6 0.343931e+01 0.536471 1.235270 7 0.264562e+01 0.422527 0.972904 8 0.224802e+01 0.351799 0.810048 9 0.201408e+01 0.304076 0.700161 10 0.156882e+01 0.195573 0.450323 11 0.134968e+01 0.130232 0.299870 12 0.120645e+01 0.081508 0.187680 13 0.117274e+01 0.069204 0.159347 14 0.109705e+01 0.040228 0.092629 15 0.917021e+00 -0.037621 -0.086625 16 0.819547e+00 -0.086426 -0.199004 17 0.775093e+00 -0.110646 -0.254772 18 0.656924e+00 -0.182485 -0.420187 19 0.593128e+00 -0.226851 -0.522344 20 0.532737e+00 -0.273487 -0.629728 21 0.481593e+00 -0.317320 -0.730657 22 0.453773e+00 -0.343161 -0.790158 23 0.444021e+00 -0.352597 -0.811884 24 0.422646e+00 -0.374023 -0.861220 25 0.388550e+00 -0.410554 -0.945335 26 0.364966e+00 -0.437747 -1.007951 27 0.335942e+00 -0.473736 -1.090818 28 0.310365e+00 -0.508128 -1.170007 29 0.282123e+00 -0.549562 -1.265413 30 0.265211e+00 -0.576409 -1.327231 31 0.258103e+00 -0.588207 -1.354397 32 0.253034e+00 -0.596821 -1.374231 0.943608e+09 8.974792 20.665222 1 0.862655e+01 0.935837 2.154845 2 0.743708e+01 0.871403 2.006478 3 0.670226e+01 0.826222 1.902445 4 0.564578e+01 0.751724 1.730908 5 0.466952e+01 0.669273 1.541057 6 0.397546e+01 0.599388 1.380141 7 0.319245e+01 0.504124 1.160789 8 0.280295e+01 0.447615 1.030672 9 0.257521e+01 0.410813 0.945932 10 0.214657e+01 0.331745 0.763871 11 0.193932e+01 0.287650 0.662338 12 0.180595e+01 0.256707 0.591089 13 0.177488e+01 0.249170 0.573735 14 0.170562e+01 0.231883 0.533931 15 0.154447e+01 0.188781 0.434684 16 0.146003e+01 0.164362 0.378457 17 0.142237e+01 0.153013 0.352325 18 0.132556e+01 0.122399 0.281835 19 0.127576e+01 0.105768 0.243541 20 0.123062e+01 0.090125 0.207520 21 0.119421e+01 0.077082 0.177487 22 0.117521e+01 0.070116 0.161448 23 0.116870e+01 0.067702 0.155889 24 0.115470e+01 0.062468 0.143839 25 0.113322e+01 0.054315 0.125065 26 0.111903e+01 0.048842 0.112464 27 0.110238e+01 0.042330 0.097468 28 0.108849e+01 0.036826 0.084796 29 0.107410e+01 0.031046 0.071485 30 0.106598e+01 0.027750 0.063897 31 0.106269e+01 0.026406 0.060801 32 0.106038e+01 0.025462 0.058628 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.141357e+08 7.150318 16.464215 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6817597 4.006E-9 9.055E-6 0.2366474 0.2574885 -2061.4242712 -2061.423327 -2061.498537 -9.1065109,1.532309,7.5742019,-5.1555496,-6.422283,8.9554146 C01 [X(C13H11Cl2F4N3O1)] 0.4139664 0.1856485 -0.9418164 -0.1808088 0.0458998 0.1801462 0.0417904 -0.1146308 -0.0607318 0.2107898 -0.0520449 -1.0205927 -0.865112 0.4236637 0.2284642 0.4012381 -0.3024853 -0.114858 0.2179257 -0.1155149 -0.2071084 -0.5765797 -0.06687 -0.0840306 -0.2378606 -0.7588585 -0.3702982 -0.343271 -0.3633467 -0.7710616 -0.5401093 -0.1823006 0.1285271 0.0170129 -0.957536 0.3337546 -0.062713 0.4514955 -0.6486751 -0.9433737 0.2769886 -0.3497197 0.1588305 -0.4202565 0.1246105 -0.3445489 0.2133016 -0.6226179 -0.5294293 -0.223127 0.1913054 -0.1918216 -0.8181093 0.3867457 0.1375527 0.2815768 -0.5515244 -1.9746312 0.4626097 -0.27054 0.4638091 -0.7296404 0.0933012 -0.2321539 0.081876 -0.6956053 -0.1005119 -0.2671395 0.3031531 -0.1224976 -0.4177738 0.2124594 0.2126108 0.3092484 -0.5145319 -0.324733 0.3201956 -0.3518756 0.1061829 -0.3740969 0.1327747 -0.1394957 0.114322 -0.4378045 -0.7334646 -0.1562043 0.1188737 -0.0194702 -0.5648475 0.195083 0.0524211 0.2634475 -0.6560333 0.2250403 -0.0266132 0.0841077 0.0595147 0.1108504 -0.028129 0.0297548 0.0370129 -0.0111247 0.100195 0.282974 -0.1768492 0.1135513 0.5510772 -0.1509332 -0.2369165 -0.2867503 0.4868461 1.2003161 -0.2493568 -0.0740125 -0.2694777 0.3948803 0.0174822 -0.1863981 0.0232324 0.267947 0.0416801 -0.1624208 0.0162826 -0.174811 0.0542087 -0.0025613 -0.1072175 0.0718209 -0.353967 0.1763082 -0.0970215 -0.2739481 -0.0940152 0.0077693 0.0986339 -0.2196833 0.0381401 1.429626 -0.021179 -0.0458027 -0.0802341 -0.058557 -0.0991429 0.004773 -0.0116846 -0.0208351 0.0581944 1.9057072 0.0013233 0.2864996 0.0555597 1.9396659 -0.1121755 0.9349371 -0.2562129 1.7404176 -0.3438925 0.1300981 0.2005135 0.1271109 -0.1574779 -0.1010987 0.1864656 -0.092149 -0.3629554 -0.3293883 0.1205 0.0143094 0.1218919 -0.1915837 -0.0122936 0.0096975 -0.0116699 -0.0475972 0.181994 0.0681622 -0.137844 0.054514 0.3986047 -0.3701779 -0.1355924 -0.4588554 0.5856559 1.1869436 -0.6393415 -0.2983116 -0.6321195 0.3023614 0.1437118 -0.3320533 0.1627551 0.3104206 1.442439 -0.0516194 0.1708393 0.019852 1.235914 -0.4805453 0.1053551 -0.4459414 1.1816174 0.5816161 -0.0894714 0.129094 -0.0966111 0.0916251 -0.193027 0.1099176 -0.1423268 0.279276 0.0239808 0.0031808 0.0414628 -0.0468821 -0.0094057 0.0718766 0.0453087 0.0182593 -0.0020816 0.025709 -0.0642595 -0.0993523 -0.0927636 0.0756921 0.0319784 -0.0146541 0.0355602 -0.0030616 -0.002671 0.0430099 0.0923576 0.1403568 -0.0507973 0.0135565 0.0469405 0.0609689 0.0784397 -0.0311872 -0.0512808 -0.0153699 0.0329133 -0.0790573 -0.0521158 0.0392837 -0.0495142 0.0826264 -0.015444 0.045157 -0.0041568 0.0248453 0.0467625 0.0910526 0.0693798 0.043207 -0.022051 0.0555353 0.062359 -0.0510584 0.0718526 0.1283481 0.0492536 -0.0639102 0.0432936 0.039112 0.1037556 0.0463155 -0.0345764 0.0445115 0.1608238 0.0211403 -0.0319642 0.0215646 0.0861042 0.1110021 0.0390115 0.0506108 0.0296102 0.168549 -0.0180915 0.0424475 -0.0165019 0.0120999 0.1047647 -0.0028128 0.0235565 0.0106252 0.1945532 0.027059 0.0102443 0.0333785 0.1397601 0.0268138 0.0197131 0.0189591 -0.0431042 0.0230584 -0.0153961 -0.0267624 -0.0368319 0.0277184 0.0187145 -0.0155201 0.0228165 -0.0155821 0.1609557 0.0331858 0.0279871 0.044034 0.1225318 293.0558029|-42.7952652|219.0841127|-13.6231225|-15.7666716|271.904941 -0.000004153 0.000012285 -0.000000827 -0.000008569 -0.000002085 0.000020142 0.000008206 0.000010532 0.000005943 0.000006810 0.000009420 -0.000016357 0.000001806 0.000002739 -0.000008002 -0.000003120 0.000005848 -0.000008087 0.000016174 0.000011185 -0.000014665 0.000013588 -0.000002957 -0.000003147 -0.000002419 0.000009919 0.000007016 0.000001233 -0.000009338 -0.000009729 -0.000000910 0.000005185 0.000006164 -0.000000969 -0.000002087 -0.000006138 -0.000021011 -0.000010047 0.000009208 0.000002928 -0.000002002 0.000004603 -0.000007239 0.000004184 0.000021461 0.000001833 -0.000005236 0.000002800 -0.000012524 -0.000040216 -0.000000954 -0.000005624 0.000003449 0.000007941 -0.000004660 -0.000004133 0.000010513 -0.000009424 0.000007262 -0.000013279 0.000013464 -0.000009540 0.000010903 0.000002223 0.000009166 -0.000006543 0.000008774 -0.000011376 -0.000014508 -0.000001895 0.000007185 0.000000993 -0.000000208 0.000007141 -0.000002914 0.000000474 0.000007787 -0.000006479 0.000000467 -0.000001736 0.000000687 0.000000180 -0.000002710 0.000001126 0.000000591 -0.000005244 0.000005407 -0.000003124 0.000004750 0.000014645 0.000002594 -0.000009761 0.000010580 0.000002407 0.000000622 -0.000011656 -0.000000764 0.000006618 -0.000010684 0.000002861 -0.000006810 -0.000006162 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF238 #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 tetraconazole CONF238 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2302.8391268456 34 34 34 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 -0.0422172511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400543 0.000000 7.069178 9.166331 0.000000 7.059393 9.361531 2.183633 0.000000 8.569115 11.541743 2.744452 2.707299 0.000000 7.179794 10.685349 2.771420 3.543432 2.202441 0.000000 5.151696 8.208503 2.253817 2.253998 3.519064 2.773910 0.000000 4.586951 6.658921 5.358919 4.094661 6.510249 6.375565 3.738946 0.000000 4.657059 5.907668 6.525809 5.356816 7.845167 7.675722 4.980336 1.360233 0.000000 6.642438 7.436407 6.104634 4.519596 7.157359 7.627744 5.144527 2.191860 2.257653 0.000000 3.110619 6.084862 4.230736 4.026234 5.884768 4.996691 2.391196 2.517371 3.324148 4.440532 0.000000 3.565009 6.780070 4.961300 4.038045 6.051630 5.479649 2.941556 1.458103 2.459179 3.613952 1.547947 0.000000 4.519007 6.822038 2.765180 2.883396 4.746051 4.099749 1.461912 3.124287 4.139594 4.520136 1.524985 2.552046 0.000000 2.758698 4.569165 5.223200 5.204053 7.221378 6.330512 3.753435 3.010627 3.210168 4.682748 1.516369 2.537655 2.521792 0.000000 1.767626 4.008873 6.464604 6.502848 8.376768 7.258070 4.859236 3.920638 3.815485 5.686144 2.550293 3.315917 3.789702 1.400994 0.000000 4.032666 4.018499 5.315466 5.344396 7.579038 6.969273 4.351558 3.359183 3.336167 4.405365 2.545828 3.435521 2.915340 1.400183 2.382762 0.000000 6.481736 9.182097 1.371719 1.382024 2.365417 2.364554 1.336681 4.501505 5.784721 5.435413 3.614260 4.007506 2.385628 4.879033 6.085167 5.222124 0.000000 2.695477 2.720708 7.540332 7.649768 9.624664 8.541221 6.128422 4.881947 4.445675 6.347284 3.842073 4.550868 4.932169 2.450413 1.391041 2.780166 7.294650 0.000000 4.538118 2.730917 6.562176 6.674068 8.925426 8.290873 5.724945 4.434434 4.033428 5.209716 3.835776 4.638115 4.282390 2.444873 2.771518 1.390695 6.577401 2.421898 0.000000 5.875575 7.511113 5.077251 3.467561 6.044906 6.367215 3.895868 1.346681 2.209836 1.325743 3.410303 2.532405 3.446213 4.008338 5.101909 4.031472 4.260758 6.006862 5.111888 0.000000 3.991577 1.762399 7.560706 7.700994 9.847502 8.980158 6.470637 5.076953 4.522750 6.119552 4.322556 5.076920 5.107249 2.806778 2.386342 2.391086 7.483803 1.388761 1.388547 5.990160 0.000000 7.253230 10.532364 2.386888 2.362754 1.363548 1.364075 2.348115 5.576549 6.919150 6.579664 4.703907 4.912351 3.723140 6.101109 7.173616 6.628603 1.539334 8.464232 7.997804 5.353086 8.805698 0.000000 5.950966 6.454618 6.850913 5.490067 8.115195 8.279803 5.627494 2.096471 1.321340 1.361703 4.325072 3.498830 4.799662 4.217717 4.961734 3.973156 6.187112 5.445188 4.545758 2.102323 5.242428 7.370193 0.000000 2.665510 6.530498 4.472383 4.520241 5.930482 4.671421 2.492257 3.402683 4.203687 5.440908 1.093008 2.118853 2.109405 2.134299 2.691011 3.369681 3.824485 4.060680 4.543356 4.342276 4.797666 4.640820 5.300846 0.000000 2.976956 6.667750 5.962619 5.086075 6.957404 6.217552 3.847779 2.061488 2.572589 4.206407 2.177134 1.088517 3.484097 2.802966 3.106708 3.878193 4.990444 4.294055 4.888662 3.308741 5.040122 5.760371 3.794938 2.416851 0.000000 4.278090 7.845305 4.641218 3.511170 5.268682 4.786092 2.548604 2.069316 3.280240 3.947936 2.171566 1.089909 2.733196 3.472988 4.276522 4.354619 3.482877 5.570982 5.630405 2.702442 6.124834 4.132218 4.132132 2.458877 1.765929 0.000000 4.715885 6.621683 2.689779 3.540209 5.062034 4.208916 2.078408 4.090356 4.955148 5.392377 2.169473 3.502252 1.089888 2.719907 3.885135 2.941412 2.810252 4.891416 4.164733 4.426127 4.982993 4.109001 5.608889 2.498132 4.320854 3.755464 0.000000 5.250120 6.874998 2.819670 2.496906 4.818232 4.661541 2.086486 2.827316 3.806771 3.726965 2.190753 2.796723 1.089937 2.905267 4.289815 2.858107 2.528448 5.290630 4.190826 2.784669 5.227068 4.016976 4.185770 3.042198 3.828768 3.010055 1.780374 0.000000 4.910121 4.854804 4.642753 4.614475 6.950099 6.609578 4.015376 3.261927 3.454334 3.926552 2.755501 3.558105 2.585983 2.154737 3.374689 1.082814 4.650005 3.862597 2.123957 3.571929 3.361671 6.140164 3.807014 3.708565 4.247697 4.317917 2.657055 2.179170 0.000000 2.811518 2.866064 8.492660 8.619634 10.508545 9.302919 6.994898 5.731349 5.221632 7.249370 4.703531 5.319850 5.884621 3.425909 2.153808 3.861664 8.211535 1.081517 3.404161 6.923116 2.155912 9.301997 6.260298 4.755988 4.886845 6.312265 5.833047 6.312881 4.944096 0.000000 5.620350 2.879023 6.906514 7.038359 9.353375 8.896609 6.363313 5.045676 4.588728 5.404907 4.697629 5.454223 4.902929 3.421362 3.853836 2.152436 7.058782 3.403237 1.082334 5.502454 2.153716 8.542367 4.819501 5.480058 5.796058 6.407860 4.731214 4.623072 2.445052 4.300186 0.000000 6.356665 8.316635 4.369709 2.520320 5.053520 5.594558 3.384562 2.133747 3.237068 2.154766 3.610119 2.859050 3.282420 4.501317 5.691682 4.586583 3.478881 6.713000 5.788207 1.079038 6.732708 4.473001 3.160492 4.435327 3.778797 2.647046 4.280294 2.609577 3.995035 7.651002 6.167516 0.000000 7.119229 10.760230 3.332845 2.682572 2.013685 2.014255 2.628663 5.341954 6.698464 6.423097 4.740975 4.636442 4.051254 6.225803 7.216248 6.889330 2.188863 8.558225 8.278115 5.164225 9.006583 1.090263 7.186747 4.633123 5.379830 3.699004 4.640989 4.356429 6.479855 9.346947 8.891970 4.294837 0.000000 6.565041 6.364954 7.824203 6.501426 9.152389 9.343869 6.672143 3.137373 2.101875 2.154940 5.248557 4.485451 5.766004 4.918656 5.505036 4.523585 7.225895 5.748623 4.799732 3.144567 5.407766 8.435736 1.079472 6.216904 4.651178 5.171601 6.501224 5.132235 4.427050 6.488287 4.930023 4.174197 8.262163 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385413 0.1106409 0.1006406 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= 588 RedAO= T EigKep= 1.12D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.59D-07 NBFU= 586 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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68175971250 -2061.68175971 1 2.055418103847e+03 -9.470812394514e+03 3.050918263905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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. PT933.700S Mon Sep 13 03:28:28 2021 GINC-BELVIS12 PAULAPLA 13-Sep-2021 0 Wavefunction tetraconazole CONF238 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6817597 RMSD=4.253e-09 Dipole=0.4139662,0.1856486,-0.9418165 Quadrupole=-9.1065111,1.5323093,7.5742018,-5.1555503,-6.4222836,8.9554143 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6536204044 1.1882165202 -3.0229444266 0 -5.0810019681 2.839884643 0.8099288026 0 3.7327849426 0.4156671562 1.4896035561 0 3.1054073811 -1.6703749963 1.3376899394 0 5.6905395707 -1.3014760972 0.6232144629 0 5.1306306664 0.1944114882 -0.8932187865 0 2.4614054123 -0.2172174607 -0.260465768 0 -0.7351428724 -2.1395306112 -0.0025767909 0 -2.0867529596 -2.2077397862 0.1342821215 0 -1.0681528113 -3.3422063205 1.7993454015 0 0.1376653025 0.1101652731 -0.7196742402 0 -0.1164844245 -1.3740441198 -1.0783823775 0 1.2217271173 0.2716971248 0.3406544613 0 -1.1437749898 0.8245110239 -0.3362748673 0 -2.0269206357 1.3270810567 -1.3007754856 0 -1.5316083756 0.9654886261 1.0017167975 0 3.4426036457 -0.5667151067 0.5772800969 0 -3.2290842264 1.9441641765 -0.9706151673 0 -2.7244290744 1.5784969133 1.3697271022 0 -0.1481074192 -2.8211577669 0.9995827219 0 -3.5616802041 2.0611048646 0.3726498153 0 4.7015799333 -0.9204946878 -0.2347344814 0 -2.2350007607 -2.9385226687 1.2251160351 0 0.5328472261 0.5655873564 -1.631314627 0 -0.7750015382 -1.4428799955 -1.9423763669 0 0.828240814 -1.8566166703 -1.3284197869 0 1.360697109 1.3207699137 0.6014027228 0 1.017652193 -0.3040235637 1.243351786 0 -0.8972780989 0.5806159036 1.7903765186 0 -3.8861680801 2.3203758599 -1.7428742071 0 -2.9957739838 1.6697884949 2.4135108597 0 0.9228281825 -2.9078832172 1.099078305 0 4.5052933699 -1.7194684044 -0.9501264283 0 -3.2097773825 -3.1903527102 1.6145405421 Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF238 #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 tetraconazole CONF238 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2302.8391268456 34 34 34 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 -0.0422172511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400543 0.000000 7.069178 9.166331 0.000000 7.059393 9.361531 2.183633 0.000000 8.569115 11.541743 2.744452 2.707299 0.000000 7.179794 10.685349 2.771420 3.543432 2.202441 0.000000 5.151696 8.208503 2.253817 2.253998 3.519064 2.773910 0.000000 4.586951 6.658921 5.358919 4.094661 6.510249 6.375565 3.738946 0.000000 4.657059 5.907668 6.525809 5.356816 7.845167 7.675722 4.980336 1.360233 0.000000 6.642438 7.436407 6.104634 4.519596 7.157359 7.627744 5.144527 2.191860 2.257653 0.000000 3.110619 6.084862 4.230736 4.026234 5.884768 4.996691 2.391196 2.517371 3.324148 4.440532 0.000000 3.565009 6.780070 4.961300 4.038045 6.051630 5.479649 2.941556 1.458103 2.459179 3.613952 1.547947 0.000000 4.519007 6.822038 2.765180 2.883396 4.746051 4.099749 1.461912 3.124287 4.139594 4.520136 1.524985 2.552046 0.000000 2.758698 4.569165 5.223200 5.204053 7.221378 6.330512 3.753435 3.010627 3.210168 4.682748 1.516369 2.537655 2.521792 0.000000 1.767626 4.008873 6.464604 6.502848 8.376768 7.258070 4.859236 3.920638 3.815485 5.686144 2.550293 3.315917 3.789702 1.400994 0.000000 4.032666 4.018499 5.315466 5.344396 7.579038 6.969273 4.351558 3.359183 3.336167 4.405365 2.545828 3.435521 2.915340 1.400183 2.382762 0.000000 6.481736 9.182097 1.371719 1.382024 2.365417 2.364554 1.336681 4.501505 5.784721 5.435413 3.614260 4.007506 2.385628 4.879033 6.085167 5.222124 0.000000 2.695477 2.720708 7.540332 7.649768 9.624664 8.541221 6.128422 4.881947 4.445675 6.347284 3.842073 4.550868 4.932169 2.450413 1.391041 2.780166 7.294650 0.000000 4.538118 2.730917 6.562176 6.674068 8.925426 8.290873 5.724945 4.434434 4.033428 5.209716 3.835776 4.638115 4.282390 2.444873 2.771518 1.390695 6.577401 2.421898 0.000000 5.875575 7.511113 5.077251 3.467561 6.044906 6.367215 3.895868 1.346681 2.209836 1.325743 3.410303 2.532405 3.446213 4.008338 5.101909 4.031472 4.260758 6.006862 5.111888 0.000000 3.991577 1.762399 7.560706 7.700994 9.847502 8.980158 6.470637 5.076953 4.522750 6.119552 4.322556 5.076920 5.107249 2.806778 2.386342 2.391086 7.483803 1.388761 1.388547 5.990160 0.000000 7.253230 10.532364 2.386888 2.362754 1.363548 1.364075 2.348115 5.576549 6.919150 6.579664 4.703907 4.912351 3.723140 6.101109 7.173616 6.628603 1.539334 8.464232 7.997804 5.353086 8.805698 0.000000 5.950966 6.454618 6.850913 5.490067 8.115195 8.279803 5.627494 2.096471 1.321340 1.361703 4.325072 3.498830 4.799662 4.217717 4.961734 3.973156 6.187112 5.445188 4.545758 2.102323 5.242428 7.370193 0.000000 2.665510 6.530498 4.472383 4.520241 5.930482 4.671421 2.492257 3.402683 4.203687 5.440908 1.093008 2.118853 2.109405 2.134299 2.691011 3.369681 3.824485 4.060680 4.543356 4.342276 4.797666 4.640820 5.300846 0.000000 2.976956 6.667750 5.962619 5.086075 6.957404 6.217552 3.847779 2.061488 2.572589 4.206407 2.177134 1.088517 3.484097 2.802966 3.106708 3.878193 4.990444 4.294055 4.888662 3.308741 5.040122 5.760371 3.794938 2.416851 0.000000 4.278090 7.845305 4.641218 3.511170 5.268682 4.786092 2.548604 2.069316 3.280240 3.947936 2.171566 1.089909 2.733196 3.472988 4.276522 4.354619 3.482877 5.570982 5.630405 2.702442 6.124834 4.132218 4.132132 2.458877 1.765929 0.000000 4.715885 6.621683 2.689779 3.540209 5.062034 4.208916 2.078408 4.090356 4.955148 5.392377 2.169473 3.502252 1.089888 2.719907 3.885135 2.941412 2.810252 4.891416 4.164733 4.426127 4.982993 4.109001 5.608889 2.498132 4.320854 3.755464 0.000000 5.250120 6.874998 2.819670 2.496906 4.818232 4.661541 2.086486 2.827316 3.806771 3.726965 2.190753 2.796723 1.089937 2.905267 4.289815 2.858107 2.528448 5.290630 4.190826 2.784669 5.227068 4.016976 4.185770 3.042198 3.828768 3.010055 1.780374 0.000000 4.910121 4.854804 4.642753 4.614475 6.950099 6.609578 4.015376 3.261927 3.454334 3.926552 2.755501 3.558105 2.585983 2.154737 3.374689 1.082814 4.650005 3.862597 2.123957 3.571929 3.361671 6.140164 3.807014 3.708565 4.247697 4.317917 2.657055 2.179170 0.000000 2.811518 2.866064 8.492660 8.619634 10.508545 9.302919 6.994898 5.731349 5.221632 7.249370 4.703531 5.319850 5.884621 3.425909 2.153808 3.861664 8.211535 1.081517 3.404161 6.923116 2.155912 9.301997 6.260298 4.755988 4.886845 6.312265 5.833047 6.312881 4.944096 0.000000 5.620350 2.879023 6.906514 7.038359 9.353375 8.896609 6.363313 5.045676 4.588728 5.404907 4.697629 5.454223 4.902929 3.421362 3.853836 2.152436 7.058782 3.403237 1.082334 5.502454 2.153716 8.542367 4.819501 5.480058 5.796058 6.407860 4.731214 4.623072 2.445052 4.300186 0.000000 6.356665 8.316635 4.369709 2.520320 5.053520 5.594558 3.384562 2.133747 3.237068 2.154766 3.610119 2.859050 3.282420 4.501317 5.691682 4.586583 3.478881 6.713000 5.788207 1.079038 6.732708 4.473001 3.160492 4.435327 3.778797 2.647046 4.280294 2.609577 3.995035 7.651002 6.167516 0.000000 7.119229 10.760230 3.332845 2.682572 2.013685 2.014255 2.628663 5.341954 6.698464 6.423097 4.740975 4.636442 4.051254 6.225803 7.216248 6.889330 2.188863 8.558225 8.278115 5.164225 9.006583 1.090263 7.186747 4.633123 5.379830 3.699004 4.640989 4.356429 6.479855 9.346947 8.891970 4.294837 0.000000 6.565041 6.364954 7.824203 6.501426 9.152389 9.343869 6.672143 3.137373 2.101875 2.154940 5.248557 4.485451 5.766004 4.918656 5.505036 4.523585 7.225895 5.748623 4.799732 3.144567 5.407766 8.435736 1.079472 6.216904 4.651178 5.171601 6.501224 5.132235 4.427050 6.488287 4.930023 4.174197 8.262163 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385413 0.1106409 0.1006406 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= 588 RedAO= T EigKep= 1.12D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.59D-07 NBFU= 586 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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68175971250 -2061.68175971 1 2.055418103847e+03 -9.470812394514e+03 3.050918263905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307644576 LenY= 5307270644 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 4.9904 248.45 0.0063 0.000 93 96 0.38590 94 95 0.55563 94 96 -0.14824 -2061.49836740 2 Singlet-A 5.4657 226.84 0.1601 0.000 93 95 -0.26018 93 96 0.11791 94 95 0.13657 94 96 0.62239 3 Singlet-A 5.6518 219.37 0.0001 0.000 94 97 -0.35027 94 98 0.59467 4 Singlet-A 5.8583 211.64 0.0681 0.000 92 95 0.50646 92 96 -0.17891 93 95 0.14722 93 96 -0.33396 94 95 0.26328 5 Singlet-A 5.8874 210.59 0.1110 0.000 92 95 0.19404 92 96 0.44670 93 95 0.43569 93 96 0.18459 94 97 -0.10502 6 Singlet-A 5.9387 208.77 0.0285 0.000 92 96 0.20614 94 97 0.56859 94 98 0.33238 7 Singlet-A 5.9839 207.19 0.0003 0.000 92 98 -0.13742 93 97 -0.33668 93 98 0.58004 8 Singlet-A 6.1595 201.29 0.2580 0.000 92 95 0.42721 92 96 -0.11197 93 95 -0.24657 93 96 0.37619 94 95 -0.21855 94 96 -0.13693 9 Singlet-A 6.1742 200.81 0.6270 0.000 92 96 0.43731 93 95 -0.35653 93 96 -0.17562 94 95 0.18003 94 96 -0.20662 94 97 -0.15437 10 Singlet-A 6.2610 198.03 0.0068 0.000 91 96 -0.32421 91 97 0.44438 91 98 0.22120 93 97 0.18530 93 98 0.13043 94 99 -0.23148 PT42862.400S Mon Sep 13 03:52:34 2021 GINC-BELVIS12 PAULAPLA 13-Sep-2021 0 Electronic spectrum tetraconazole CONF238 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6817597 RMSD=2.897e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6536204044 1.1882165202 -3.0229444266 0 -5.0810019681 2.839884643 0.8099288026 0 3.7327849426 0.4156671562 1.4896035561 0 3.1054073811 -1.6703749963 1.3376899394 0 5.6905395707 -1.3014760972 0.6232144629 0 5.1306306664 0.1944114882 -0.8932187865 0 2.4614054123 -0.2172174607 -0.260465768 0 -0.7351428724 -2.1395306112 -0.0025767909 0 -2.0867529596 -2.2077397862 0.1342821215 0 -1.0681528113 -3.3422063205 1.7993454015 0 0.1376653025 0.1101652731 -0.7196742402 0 -0.1164844245 -1.3740441198 -1.0783823775 0 1.2217271173 0.2716971248 0.3406544613 0 -1.1437749898 0.8245110239 -0.3362748673 0 -2.0269206357 1.3270810567 -1.3007754856 0 -1.5316083756 0.9654886261 1.0017167975 0 3.4426036457 -0.5667151067 0.5772800969 0 -3.2290842264 1.9441641765 -0.9706151673 0 -2.7244290744 1.5784969133 1.3697271022 0 -0.1481074192 -2.8211577669 0.9995827219 0 -3.5616802041 2.0611048646 0.3726498153 0 4.7015799333 -0.9204946878 -0.2347344814 0 -2.2350007607 -2.9385226687 1.2251160351 0 0.5328472261 0.5655873564 -1.631314627 0 -0.7750015382 -1.4428799955 -1.9423763669 0 0.828240814 -1.8566166703 -1.3284197869 0 1.360697109 1.3207699137 0.6014027228 0 1.017652193 -0.3040235637 1.243351786 0 -0.8972780989 0.5806159036 1.7903765186 0 -3.8861680801 2.3203758599 -1.7428742071 0 -2.9957739838 1.6697884949 2.4135108597 0 0.9228281825 -2.9078832172 1.099078305 0 4.5052933699 -1.7194684044 -0.9501264283 0 -3.2097773825 -3.1903527102 1.6145405421 Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF238 #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 tetraconazole CONF238 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2302.8391268456 34 34 34 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 -0.0422172511 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400543 0.000000 7.069178 9.166331 0.000000 7.059393 9.361531 2.183633 0.000000 8.569115 11.541743 2.744452 2.707299 0.000000 7.179794 10.685349 2.771420 3.543432 2.202441 0.000000 5.151696 8.208503 2.253817 2.253998 3.519064 2.773910 0.000000 4.586951 6.658921 5.358919 4.094661 6.510249 6.375565 3.738946 0.000000 4.657059 5.907668 6.525809 5.356816 7.845167 7.675722 4.980336 1.360233 0.000000 6.642438 7.436407 6.104634 4.519596 7.157359 7.627744 5.144527 2.191860 2.257653 0.000000 3.110619 6.084862 4.230736 4.026234 5.884768 4.996691 2.391196 2.517371 3.324148 4.440532 0.000000 3.565009 6.780070 4.961300 4.038045 6.051630 5.479649 2.941556 1.458103 2.459179 3.613952 1.547947 0.000000 4.519007 6.822038 2.765180 2.883396 4.746051 4.099749 1.461912 3.124287 4.139594 4.520136 1.524985 2.552046 0.000000 2.758698 4.569165 5.223200 5.204053 7.221378 6.330512 3.753435 3.010627 3.210168 4.682748 1.516369 2.537655 2.521792 0.000000 1.767626 4.008873 6.464604 6.502848 8.376768 7.258070 4.859236 3.920638 3.815485 5.686144 2.550293 3.315917 3.789702 1.400994 0.000000 4.032666 4.018499 5.315466 5.344396 7.579038 6.969273 4.351558 3.359183 3.336167 4.405365 2.545828 3.435521 2.915340 1.400183 2.382762 0.000000 6.481736 9.182097 1.371719 1.382024 2.365417 2.364554 1.336681 4.501505 5.784721 5.435413 3.614260 4.007506 2.385628 4.879033 6.085167 5.222124 0.000000 2.695477 2.720708 7.540332 7.649768 9.624664 8.541221 6.128422 4.881947 4.445675 6.347284 3.842073 4.550868 4.932169 2.450413 1.391041 2.780166 7.294650 0.000000 4.538118 2.730917 6.562176 6.674068 8.925426 8.290873 5.724945 4.434434 4.033428 5.209716 3.835776 4.638115 4.282390 2.444873 2.771518 1.390695 6.577401 2.421898 0.000000 5.875575 7.511113 5.077251 3.467561 6.044906 6.367215 3.895868 1.346681 2.209836 1.325743 3.410303 2.532405 3.446213 4.008338 5.101909 4.031472 4.260758 6.006862 5.111888 0.000000 3.991577 1.762399 7.560706 7.700994 9.847502 8.980158 6.470637 5.076953 4.522750 6.119552 4.322556 5.076920 5.107249 2.806778 2.386342 2.391086 7.483803 1.388761 1.388547 5.990160 0.000000 7.253230 10.532364 2.386888 2.362754 1.363548 1.364075 2.348115 5.576549 6.919150 6.579664 4.703907 4.912351 3.723140 6.101109 7.173616 6.628603 1.539334 8.464232 7.997804 5.353086 8.805698 0.000000 5.950966 6.454618 6.850913 5.490067 8.115195 8.279803 5.627494 2.096471 1.321340 1.361703 4.325072 3.498830 4.799662 4.217717 4.961734 3.973156 6.187112 5.445188 4.545758 2.102323 5.242428 7.370193 0.000000 2.665510 6.530498 4.472383 4.520241 5.930482 4.671421 2.492257 3.402683 4.203687 5.440908 1.093008 2.118853 2.109405 2.134299 2.691011 3.369681 3.824485 4.060680 4.543356 4.342276 4.797666 4.640820 5.300846 0.000000 2.976956 6.667750 5.962619 5.086075 6.957404 6.217552 3.847779 2.061488 2.572589 4.206407 2.177134 1.088517 3.484097 2.802966 3.106708 3.878193 4.990444 4.294055 4.888662 3.308741 5.040122 5.760371 3.794938 2.416851 0.000000 4.278090 7.845305 4.641218 3.511170 5.268682 4.786092 2.548604 2.069316 3.280240 3.947936 2.171566 1.089909 2.733196 3.472988 4.276522 4.354619 3.482877 5.570982 5.630405 2.702442 6.124834 4.132218 4.132132 2.458877 1.765929 0.000000 4.715885 6.621683 2.689779 3.540209 5.062034 4.208916 2.078408 4.090356 4.955148 5.392377 2.169473 3.502252 1.089888 2.719907 3.885135 2.941412 2.810252 4.891416 4.164733 4.426127 4.982993 4.109001 5.608889 2.498132 4.320854 3.755464 0.000000 5.250120 6.874998 2.819670 2.496906 4.818232 4.661541 2.086486 2.827316 3.806771 3.726965 2.190753 2.796723 1.089937 2.905267 4.289815 2.858107 2.528448 5.290630 4.190826 2.784669 5.227068 4.016976 4.185770 3.042198 3.828768 3.010055 1.780374 0.000000 4.910121 4.854804 4.642753 4.614475 6.950099 6.609578 4.015376 3.261927 3.454334 3.926552 2.755501 3.558105 2.585983 2.154737 3.374689 1.082814 4.650005 3.862597 2.123957 3.571929 3.361671 6.140164 3.807014 3.708565 4.247697 4.317917 2.657055 2.179170 0.000000 2.811518 2.866064 8.492660 8.619634 10.508545 9.302919 6.994898 5.731349 5.221632 7.249370 4.703531 5.319850 5.884621 3.425909 2.153808 3.861664 8.211535 1.081517 3.404161 6.923116 2.155912 9.301997 6.260298 4.755988 4.886845 6.312265 5.833047 6.312881 4.944096 0.000000 5.620350 2.879023 6.906514 7.038359 9.353375 8.896609 6.363313 5.045676 4.588728 5.404907 4.697629 5.454223 4.902929 3.421362 3.853836 2.152436 7.058782 3.403237 1.082334 5.502454 2.153716 8.542367 4.819501 5.480058 5.796058 6.407860 4.731214 4.623072 2.445052 4.300186 0.000000 6.356665 8.316635 4.369709 2.520320 5.053520 5.594558 3.384562 2.133747 3.237068 2.154766 3.610119 2.859050 3.282420 4.501317 5.691682 4.586583 3.478881 6.713000 5.788207 1.079038 6.732708 4.473001 3.160492 4.435327 3.778797 2.647046 4.280294 2.609577 3.995035 7.651002 6.167516 0.000000 7.119229 10.760230 3.332845 2.682572 2.013685 2.014255 2.628663 5.341954 6.698464 6.423097 4.740975 4.636442 4.051254 6.225803 7.216248 6.889330 2.188863 8.558225 8.278115 5.164225 9.006583 1.090263 7.186747 4.633123 5.379830 3.699004 4.640989 4.356429 6.479855 9.346947 8.891970 4.294837 0.000000 6.565041 6.364954 7.824203 6.501426 9.152389 9.343869 6.672143 3.137373 2.101875 2.154940 5.248557 4.485451 5.766004 4.918656 5.505036 4.523585 7.225895 5.748623 4.799732 3.144567 5.407766 8.435736 1.079472 6.216904 4.651178 5.171601 6.501224 5.132235 4.427050 6.488287 4.930023 4.174197 8.262163 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3385413 0.1106409 0.1006406 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= 1012 RedAO= T EigKep= 1.00D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 7.22D-07 NBFU= 1009 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= 1121 1121 1121 1121 1121 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68479601800 -2061.76572304987 -0.080927031868 -2061.76561510928 0.000107940584 -2061.76647517540 -0.000860066117 -2061.76653435034 -0.000059174936 -2061.76653769413 -0.000003343794 -2061.76653851927 -0.000000825137 -2061.76653856695 -0.000000047681 -2061.76653857509 -0.000000008142 -2061.76653857584 -0.000000000752 -2061.76653857559 0.000000000255 -2061.76653857571 -0.000000000127 -2061.76653857554 0.000000000176 -2061.76653858 13 2.054997055627e+03 -9.471081871419e+03 3.051524010167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5305726310 LenY= 5304402660 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. PT38112S Mon Sep 13 04:13:50 2021 GINC-BELVIS12 PAULAPLA 13-Sep-2021 0 Single Point tetraconazole CONF238 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7665386 RMSD=2.504e-09 Dipole=0.4490981,0.1926079,-0.9182301 Quadrupole=-8.8543509,1.4920289,7.362322,-4.8526746,-6.1331415,8.6849208 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6536204044 1.1882165202 -3.0229444266 0 -5.0810019681 2.839884643 0.8099288026 0 3.7327849426 0.4156671562 1.4896035561 0 3.1054073811 -1.6703749963 1.3376899394 0 5.6905395707 -1.3014760972 0.6232144629 0 5.1306306664 0.1944114882 -0.8932187865 0 2.4614054123 -0.2172174607 -0.260465768 0 -0.7351428724 -2.1395306112 -0.0025767909 0 -2.0867529596 -2.2077397862 0.1342821215 0 -1.0681528113 -3.3422063205 1.7993454015 0 0.1376653025 0.1101652731 -0.7196742402 0 -0.1164844245 -1.3740441198 -1.0783823775 0 1.2217271173 0.2716971248 0.3406544613 0 -1.1437749898 0.8245110239 -0.3362748673 0 -2.0269206357 1.3270810567 -1.3007754856 0 -1.5316083756 0.9654886261 1.0017167975 0 3.4426036457 -0.5667151067 0.5772800969 0 -3.2290842264 1.9441641765 -0.9706151673 0 -2.7244290744 1.5784969133 1.3697271022 0 -0.1481074192 -2.8211577669 0.9995827219 0 -3.5616802041 2.0611048646 0.3726498153 0 4.7015799333 -0.9204946878 -0.2347344814 0 -2.2350007607 -2.9385226687 1.2251160351 0 0.5328472261 0.5655873564 -1.631314627 0 -0.7750015382 -1.4428799955 -1.9423763669 0 0.828240814 -1.8566166703 -1.3284197869 0 1.360697109 1.3207699137 0.6014027228 0 1.017652193 -0.3040235637 1.243351786 0 -0.8972780989 0.5806159036 1.7903765186 0 -3.8861680801 2.3203758599 -1.7428742071 0 -2.9957739838 1.6697884949 2.4135108597 0 0.9228281825 -2.9078832172 1.099078305 0 4.5052933699 -1.7194684044 -0.9501264283 0 -3.2097773825 -3.1903527102 1.6145405421