Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triflumizole_E CONF173 octanol EM64L-G16RevC.01 18-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2951040/Gau-11221.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951040/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF173/o #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 triflumizole_E CONF173 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7296 1.337 1.3404 1.3362 1.4017 1.4173 1.3944 1.3804 1.3696 1.2624 1.3875 1.2949 1.3749 1.5074 1.0989 1.0937 1.5192 1.0922 1.0992 1.4002 1.3934 1.5218 1.0934 1.0936 1.3867 1.4985 1.3834 1.0822 1.3846 1.0809 1.3544 1.0756 1.0918 1.0916 1.0901 1.0774 1.3842 1.0815 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.083 125.8084 127.6151 106.5746 122.7723 105.7815 117.1243 116.3052 126.5619 107.4785 112.0234 112.7208 109.3651 108.7845 106.4104 114.134 105.4965 110.0939 109.8018 109.9271 107.077 120.0272 121.0425 118.7664 110.7763 109.3129 110.6848 110.0189 109.0998 106.8698 120.4631 119.26 120.2707 120.9395 119.5357 119.5205 119.5482 120.9013 119.5505 105.3489 122.3199 132.3279 111.5356 111.5222 111.1331 107.568 107.3739 107.4933 111.6549 123.1077 125.2367 106.9626 106.7891 112.1392 106.7217 111.7275 112.1436 119.4085 119.7881 120.8034 119.3494 119.7807 120.8698 110.6395 121.6968 127.6634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -170.684 -50.5269 69.458 -72.2344 167.1391 51.9305 -1.6535 177.3567 177.7745 -3.2153 179.7666 -0.8139 0.2394 179.6588 -179.7301 -0.0159 -0.2141 179.5001 -175.4472 5.6575 -119.8552 64.8561 0.0938 -179.6132 0.0662 -179.7441 71.1276 -50.7013 -166.5407 -109.9692 128.2019 12.3625 -175.5475 -54.153 63.2991 -57.3517 64.0429 -178.5051 60.1982 -178.4072 -60.9552 -176.1555 4.7442 -0.7601 -179.8604 175.6689 -3.5789 0.322 -178.9258 -60.0926 60.2013 -179.8745 178.9297 -60.7764 59.1478 61.9923 -177.7137 -57.7895 0.7797 -179.3155 179.8709 -0.2244 -62.8892 57.1897 176.9624 118.0088 -121.9123 -2.1396 0.0925 -179.9207 179.3404 -0.6728 179.6013 -0.3564 -0.3048 179.7375 -0.193 179.6031 -179.5294 0.2667 179.9641 -0.0784 -0.0226 179.935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2123.7481622496 38 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= 604 RedAO= T EigKep= 1.32D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.76D-07 NBFU= 602 Berny optimization. local minimum Step number 37 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00165 0.00394 0.00455 0.00544 0.00679 0.00807 0.01247 0.01551 0.01763 0.01896 0.01953 0.02177 0.02237 0.02252 0.02286 0.02296 0.02302 0.02313 0.02324 0.02491 0.02517 0.03509 0.03748 0.04553 0.04946 0.05443 0.05565 0.05575 0.05715 0.06667 0.06971 0.07837 0.08009 0.10235 0.10576 0.11681 0.11809 0.12174 0.13470 0.13931 0.14769 0.15788 0.15922 0.15965 0.15983 0.16006 0.16014 0.16075 0.16209 0.19539 0.19951 0.21645 0.22212 0.22567 0.22840 0.23659 0.23701 0.24189 0.24468 0.24755 0.24945 0.25020 0.25207 0.26198 0.26638 0.29148 0.29286 0.30092 0.30824 0.32159 0.33316 0.33715 0.33824 0.34310 0.34413 0.34490 0.34609 0.34646 0.34765 0.35029 0.35651 0.35801 0.35870 0.36017 0.36190 0.36550 0.37486 0.40491 0.41792 0.42920 0.43344 0.44579 0.45252 0.46268 0.46954 0.47359 0.48127 0.48371 0.49321 0.50153 0.50597 0.52572 0.54340 0.55741 0.65328 0.83948 2.82090 -6.37799059e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33033 2.56555 2.56864 2.55676 2.68496 2.71903 2.66019 2.63338 2.61250 2.40334 2.64143 2.46934 2.62681 2.86113 2.07516 2.06301 2.88228 2.06533 2.07680 2.66201 2.64882 2.89261 2.06982 2.06878 2.63292 2.84276 2.62499 2.04675 2.62437 2.04318 2.57043 2.03269 2.06932 2.06916 2.06633 2.03527 2.62749 2.04641 2.03923 1.99132 2.20039 2.22474 1.85796 2.14684 1.84548 2.04671 2.02605 2.21005 1.88510 1.93728 1.95521 1.90851 1.89836 1.87883 1.98105 1.82718 1.90821 1.92380 1.93402 1.88457 2.09450 2.11836 2.06684 1.94182 1.89426 1.92080 1.92350 1.91197 1.87008 2.10795 2.08957 2.08564 2.11337 2.07673 2.09307 2.08098 2.10179 2.10042 1.84281 2.12290 2.31745 1.94189 1.94128 1.93695 1.88091 1.87941 1.88068 1.94779 2.13670 2.19854 1.85542 1.85496 1.96297 1.85504 1.96251 1.96444 2.08138 2.09753 2.10428 2.08052 2.08702 2.11564 1.93073 2.12054 2.23191 -3.02760 -0.93557 1.16529 -1.30188 2.88255 0.86714 0.00164 3.11601 3.12627 -0.04255 3.13145 -0.01717 0.00390 3.13846 -3.13064 -0.00639 -0.00335 3.12091 -3.04786 0.12421 -2.18088 1.05172 0.00133 -3.12218 0.00127 -3.13819 1.22427 -0.88580 -2.93314 -1.94749 2.22564 0.17830 -3.05307 -0.93384 1.10754 -1.00996 1.10927 -3.13254 1.07514 -3.08882 -1.04744 -3.07670 0.07153 -0.02345 3.12477 3.06763 -0.06673 0.01565 -3.11871 -1.05132 1.04588 3.13947 3.12979 -1.05620 1.03739 1.07639 -3.10960 -1.01601 0.01618 -3.12702 -3.13203 0.00795 -1.11574 0.97821 3.07272 2.03240 -2.15684 -0.06233 -0.00070 3.13931 3.13359 -0.00958 3.13770 -0.00069 -0.00228 -3.14067 -0.00326 3.13603 -3.13669 0.00260 3.13779 -0.00702 -0.00223 3.13615 0.00004 -0.00002 0.00011 0.00012 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00007 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00004 -0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00032 -0.00031 -0.00031 -0.00006 -0.00006 -0.00004 -0.00015 -0.00015 -0.00020 -0.00020 -0.00006 -0.00005 -0.00002 -0.00001 -0.00002 0.00004 -0.00006 0.00000 -0.00001 -0.00001 -0.00006 -0.00005 0.00011 0.00005 -0.00013 -0.00004 0.00012 0.00011 0.00010 0.00012 0.00011 0.00011 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00007 0.00002 0.00006 0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00003 0.00001 0.00001 -0.00010 -0.00014 -0.00011 -0.00015 -0.00018 -0.00016 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00009 -0.00001 0.00008 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00032 -0.00031 -0.00031 -0.00006 -0.00006 -0.00004 -0.00015 -0.00015 -0.00020 -0.00020 -0.00006 -0.00005 -0.00002 -0.00001 -0.00002 0.00004 -0.00006 0.00000 -0.00001 -0.00001 -0.00006 -0.00005 0.00011 0.00005 -0.00013 -0.00004 0.00012 0.00011 0.00010 0.00012 0.00011 0.00011 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00007 0.00002 0.00006 0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00003 0.00001 0.00001 -0.00010 -0.00014 -0.00011 -0.00015 -0.00018 -0.00016 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00009 -0.00001 0.00008 -0.00002 0.00002 0.00003 0.00002 0.00003 3.33035 2.56557 2.56863 2.55673 2.68498 2.71908 2.66018 2.63339 2.61250 2.40334 2.64144 2.46932 2.62681 2.86113 2.07515 2.06301 2.88227 2.06533 2.07679 2.66199 2.64883 2.89261 2.06982 2.06878 2.63294 2.84275 2.62499 2.04675 2.62435 2.04318 2.57042 2.03269 2.06932 2.06916 2.06632 2.03527 2.62749 2.04641 2.03923 1.99130 2.20038 2.22477 1.85794 2.14683 1.84548 2.04671 2.02609 2.21002 1.88512 1.93728 1.95518 1.90851 1.89835 1.87884 1.98106 1.82717 1.90819 1.92381 1.93404 1.88456 2.09452 2.11833 2.06685 1.94183 1.89426 1.92081 1.92350 1.91195 1.87008 2.10794 2.08958 2.08564 2.11337 2.07673 2.09307 2.08098 2.10179 2.10042 1.84282 2.12289 2.31744 1.94189 1.94128 1.93695 1.88090 1.87941 1.88068 1.94780 2.13669 2.19854 1.85541 1.85497 1.96294 1.85505 1.96252 1.96445 2.08137 2.09753 2.10428 2.08052 2.08701 2.11565 1.93072 2.12054 2.23192 -3.02792 -0.93588 1.16498 -1.30194 2.88249 0.86709 0.00149 3.11585 3.12607 -0.04275 3.13139 -0.01722 0.00388 3.13845 -3.13066 -0.00635 -0.00341 3.12091 -3.04787 0.12420 -2.18094 1.05167 0.00145 -3.12213 0.00114 -3.13823 1.22439 -0.88569 -2.93303 -1.94736 2.22575 0.17840 -3.05309 -0.93386 1.10753 -1.00998 1.10925 -3.13255 1.07513 -3.08882 -1.04744 -3.07663 0.07155 -0.02339 3.12479 3.06759 -0.06676 0.01561 -3.11874 -1.05131 1.04589 3.13949 3.12980 -1.05619 1.03741 1.07642 -3.10957 -1.01597 0.01615 -3.12705 -3.13202 0.00797 -1.11585 0.97807 3.07260 2.03225 -2.15702 -0.06248 -0.00071 3.13931 3.13358 -0.00959 3.13770 -0.00069 -0.00228 -3.14068 -0.00317 3.13602 -3.13662 0.00258 3.13780 -0.00700 -0.00221 3.13618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000018 0.001566 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.036576e-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 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7623 1.3576 1.3593 1.353 1.4208 1.4389 1.4077 1.3935 1.3825 1.2718 1.3978 1.3067 1.39 1.514 1.0981 1.0917 1.5252 1.0929 1.099 1.4087 1.4017 1.5307 1.0953 1.0948 1.3933 1.5043 1.3891 1.0831 1.3888 1.0812 1.3602 1.0757 1.095 1.095 1.0935 1.077 1.3904 1.0829 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.0941 126.0728 127.4685 106.4532 123.0048 105.7381 117.2681 116.0843 126.6266 108.008 110.998 112.025 109.3497 108.7679 107.649 113.5057 104.6897 109.3324 110.2259 110.8112 107.9777 120.006 121.373 118.4215 111.2582 108.5332 110.0538 110.2082 109.5476 107.1477 120.7766 119.7237 119.4986 121.087 118.9879 119.9238 119.2315 120.4235 120.345 105.5853 121.6331 132.78 111.262 111.2269 110.9788 107.768 107.6825 107.7551 111.6004 122.424 125.9672 106.308 106.2812 112.4698 106.286 112.4438 112.5543 119.2542 120.1794 120.5663 119.2049 119.5777 121.2171 110.6225 121.4982 127.8792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -173.4689 -53.6043 66.766 -74.5925 165.1582 49.6834 0.094 178.534 179.122 -2.4381 179.4189 -0.984 0.2233 179.8204 -179.3726 -0.3659 -0.1918 178.8149 -174.6294 7.1166 -124.9554 60.2592 0.0763 -178.8877 0.0728 -179.8052 70.1453 -50.7525 -168.0563 -111.5827 127.5196 10.2158 -174.9282 -53.5053 63.4572 -57.8665 63.5564 -179.4811 61.601 -176.9762 -60.0137 -176.2819 4.0983 -1.3438 179.0364 175.7624 -3.8231 0.8967 -178.6888 -60.2363 59.9243 179.8781 179.3237 -60.5158 59.4381 61.6728 -178.1667 -58.2128 0.9272 -179.1649 -179.4521 0.4558 -63.9275 56.0471 176.0536 116.4478 -123.5776 -3.5711 -0.0403 179.8695 179.5414 -0.5488 179.7771 -0.0394 -0.1309 -179.9473 -0.1868 179.6814 -179.7194 0.1488 179.7819 -0.4024 -0.1276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0396373692 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.026953 0.000000 6.058792 2.151792 0.000000 5.157759 2.145938 2.147721 0.000000 7.143382 6.088846 5.208975 6.842967 0.000000 8.044749 4.464678 4.083142 5.906934 2.958468 0.000000 5.894364 2.889396 2.868746 4.154965 3.305489 2.267853 0.000000 10.238215 6.294632 5.906883 7.836157 4.295220 2.204883 4.454149 0.000000 6.705425 3.897565 3.323760 5.024465 2.346530 1.394384 1.262426 3.550920 0.000000 6.639957 4.978806 3.860718 5.601286 1.401719 2.465637 2.476495 4.190271 1.507372 0.000000 7.694509 7.293477 6.148705 7.788472 1.417254 4.203094 4.621692 5.196194 3.651210 2.365316 0.000000 4.509034 2.977553 2.927779 3.641516 3.710842 3.578605 1.387543 5.781935 2.327093 2.914130 4.846916 0.000000 6.866930 7.604823 6.374481 7.734251 2.465212 5.305611 5.138552 6.589998 4.429595 3.048158 1.519203 4.945287 0.000000 3.983650 2.354412 2.351463 2.353751 4.922868 4.575410 2.414618 6.746073 3.399897 3.917271 5.938063 1.400226 5.859935 0.000000 3.983092 4.276144 4.237924 4.757035 3.551828 4.308214 2.420927 6.433469 3.042387 3.225819 4.535972 1.393410 4.396050 2.404185 0.000000 2.693712 3.414476 3.437682 2.701817 5.769267 5.875920 3.682906 8.067577 4.620046 4.887817 6.619013 2.419173 6.235320 1.386704 2.773995 0.000000 8.647577 4.282087 4.461224 6.077980 4.253266 1.380423 2.777798 2.244424 2.470270 3.786632 5.539313 4.159466 6.639248 5.009773 5.011891 6.357943 0.000000 7.955394 9.064114 7.701105 9.068474 3.785264 6.619932 6.638494 7.637927 5.861886 4.428665 2.502788 6.447584 1.521781 7.295198 5.864855 7.578445 7.975133 0.000000 9.157865 5.744988 5.109714 7.081497 3.070184 1.369611 3.570529 1.294901 2.480203 2.911336 4.004478 4.796554 5.344675 5.812131 5.381277 7.078767 2.204554 6.449040 0.000000 5.191976 1.337045 1.340435 1.336152 5.649902 4.605624 2.830876 6.592990 3.723194 4.439512 6.696241 2.501440 6.801735 1.498486 3.775251 2.502668 4.813556 8.206270 5.819821 0.000000 2.699210 4.939776 4.928209 4.942550 4.655681 5.669164 3.686118 7.806391 4.363741 4.356040 5.399512 2.416053 4.890017 2.778789 1.383352 2.408343 6.356933 6.218841 6.728790 4.277247 0.000000 1.729560 4.582553 4.596004 4.086270 5.649367 6.324222 4.165100 8.522040 4.998313 5.061746 6.378202 2.779478 5.798453 2.394556 2.389629 1.384620 6.922848 7.080072 7.463844 3.771422 1.384240 0.000000 9.960551 5.512189 5.562162 7.288653 4.873828 2.174808 4.074686 1.374863 3.530625 4.595603 6.004023 5.459983 7.283963 6.328545 6.241370 7.683632 1.354413 8.486947 2.129648 6.060447 7.609267 8.233078 0.000000 7.418341 5.361238 3.923841 5.870399 2.080304 2.682212 3.207411 4.008945 2.139700 1.098916 2.599671 3.760441 3.385831 4.549117 4.246208 5.554956 4.007750 4.538116 2.763366 4.789158 5.313328 5.876718 4.606367 0.000000 5.702468 4.809616 3.563894 5.054141 2.084506 3.360041 2.620955 5.233323 2.128381 1.093673 2.747295 2.513667 2.848489 3.317266 2.726350 4.081501 4.576295 4.267555 3.970980 4.024928 3.622610 4.201964 5.526938 1.755797 0.000000 8.402526 8.091648 7.103093 8.735155 2.007163 4.677861 5.300220 5.370584 4.327394 3.251903 1.092216 5.596524 2.150615 6.788687 5.152122 7.465342 5.926662 2.720843 4.318114 7.595230 6.017058 7.120675 6.246870 3.526676 3.737681 0.000000 8.379638 7.529549 6.164313 7.964966 2.070544 4.289659 5.020186 5.002981 3.919588 2.583829 1.099162 5.378132 2.157402 6.355259 5.298659 7.116630 5.646701 2.748334 3.851270 6.909840 6.194818 7.039608 5.963529 2.329537 3.061983 1.762435 0.000000 6.283073 7.577157 6.601994 7.754146 2.688381 5.537981 5.079784 6.974772 4.568593 3.401119 2.145252 4.721258 1.093358 5.694048 3.894336 5.939513 6.787044 2.156484 5.749734 6.818242 4.249011 5.296816 7.531525 4.017726 3.106335 2.501727 3.057958 0.000000 6.282640 7.031185 5.633891 6.926631 2.775875 5.264982 4.845025 6.736684 4.240141 2.823180 2.162795 4.517114 1.093613 5.224360 4.136385 5.542567 6.596059 2.144979 5.449963 6.100915 4.538322 5.228527 7.345445 3.067404 2.308384 3.063131 2.507379 1.756532 0.000000 4.834609 5.004642 4.957995 5.727496 2.964475 4.068517 2.654802 6.032111 2.959111 3.063740 3.971263 2.144680 3.994666 3.386484 1.082248 3.856193 4.832181 5.449373 4.995101 4.643702 2.135486 3.369420 5.944268 4.158389 2.841217 4.406187 4.853413 3.399391 4.008168 0.000000 2.823016 3.656892 3.701436 2.361959 6.748522 6.712284 4.563007 8.870488 5.506066 5.776624 7.552488 3.403975 7.114876 2.151938 3.854775 1.080901 7.122788 8.396483 7.916549 2.721995 3.381768 2.135831 8.440785 6.332421 4.944519 8.442375 7.977290 6.871463 6.336467 4.936954 0.000000 8.207988 3.540685 4.204103 5.515577 4.829065 2.156436 2.577046 3.302209 2.780222 4.257206 6.190388 3.854141 7.137370 4.553569 4.796199 5.877923 1.075619 8.552801 3.231172 4.293935 6.064434 6.513276 2.225617 4.618000 4.857035 6.628267 6.399868 7.172880 7.017456 4.762353 6.587528 0.000000 8.636161 9.303615 7.761398 9.262842 4.117766 6.728403 6.969609 7.561144 6.082883 4.597199 2.769341 6.897198 2.174325 7.678733 6.506178 8.049434 8.104157 1.091816 6.408186 8.426647 6.945493 7.706731 8.512928 4.440302 4.519104 3.077657 2.561685 3.073855 2.512758 6.154499 8.812344 8.759036 0.000000 8.631853 9.735354 8.501965 9.905095 4.074907 6.963853 7.148739 7.797364 6.332425 4.987545 2.769918 7.041958 2.174019 8.013287 6.360990 8.331111 8.280803 1.091631 6.687001 8.969794 6.760785 7.753308 8.696560 5.158717 4.983949 2.535501 3.118761 2.518352 3.065178 5.783735 9.207129 8.903114 1.761595 0.000000 7.665813 9.466231 8.088893 9.260213 4.615824 7.444718 7.196327 8.613303 6.554080 5.131181 3.458366 6.809212 2.167992 7.527878 6.132012 7.616458 8.792405 1.090061 7.392020 8.513294 6.246631 7.012663 9.397584 5.293679 4.762914 3.728579 3.749056 2.501539 2.479203 5.824574 8.367655 9.290475 1.758142 1.759338 0.000000 9.224981 6.388243 5.457722 7.482869 2.613450 2.156033 4.050124 2.108852 2.816408 2.652816 3.223563 5.094647 4.627400 6.130993 5.525144 7.305591 3.237909 5.584899 1.077358 6.257624 6.805519 7.589306 3.177912 2.310693 3.724215 3.529679 2.903505 5.169141 4.798611 5.087030 8.159060 4.220163 5.458061 5.808486 6.568672 0.000000 2.855043 5.991679 5.980223 5.997480 4.982367 6.373957 4.555501 8.429129 5.108568 4.954060 5.561571 3.392172 4.901524 3.860280 2.137716 3.390870 7.105268 6.098383 7.339691 5.358727 1.081507 2.149199 8.303591 5.943300 4.256334 6.041615 6.461231 4.077993 4.708661 2.453925 4.276093 6.865673 6.946012 6.532481 6.028436 7.337466 0.000000 10.813391 6.059014 6.327169 7.941889 5.926937 3.230021 4.963451 2.147524 4.552234 5.669026 7.049077 6.341455 8.348506 7.141048 7.149119 8.499643 2.186997 9.537681 3.153285 6.768111 8.503075 9.093760 1.078573 5.666397 6.583436 7.236021 6.997520 8.576680 8.423545 6.860873 9.214061 2.738367 9.554544 9.712996 10.460038 4.161363 9.202416 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2601970 0.1684054 0.1148492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.062895 0.000000 6.130713 2.174198 0.000000 5.185658 2.168787 2.170166 0.000000 7.233913 6.233459 5.402783 7.008704 0.000000 8.120689 4.579476 4.175764 6.015816 2.979989 0.000000 5.950330 2.947406 2.887397 4.197496 3.352210 2.289015 0.000000 10.332798 6.430145 6.018629 7.972037 4.313409 2.224592 4.495772 0.000000 6.769572 4.012268 3.431540 5.131775 2.375106 1.407712 1.271793 3.582851 0.000000 6.710597 5.129439 4.046107 5.761292 1.420819 2.479565 2.491453 4.217502 1.514043 0.000000 7.743309 7.458724 6.375077 7.970297 1.438850 4.266162 4.673711 5.272541 3.699788 2.399619 0.000000 4.554668 3.021386 2.960710 3.676325 3.766670 3.610100 1.397786 5.833193 2.346895 2.940500 4.890405 0.000000 6.859852 7.744680 6.619432 7.914770 2.479358 5.354190 5.155603 6.665161 4.459432 3.094646 1.525236 4.946375 0.000000 4.020537 2.380605 2.381574 2.377996 5.022498 4.632721 2.430546 6.824008 3.453776 4.001459 6.032967 1.408674 5.929793 0.000000 4.021356 4.316383 4.285771 4.791033 3.564910 4.328957 2.441020 6.472862 3.042588 3.204980 4.515685 1.401696 4.300600 2.414267 0.000000 2.724494 3.426330 3.474827 2.710660 5.870903 5.936692 3.707548 8.149309 4.674857 4.971322 6.706557 2.436013 6.294705 1.393279 2.789119 0.000000 8.732279 4.371782 4.508257 6.163865 4.282959 1.393527 2.810918 2.261483 2.496738 3.815108 5.610658 4.201057 6.688739 5.061918 5.055155 6.415862 0.000000 7.899493 9.216966 7.960780 9.252541 3.817069 6.700771 6.667759 7.761057 5.911579 4.485896 2.522374 6.447116 1.530702 7.358061 5.763932 7.618819 8.058972 0.000000 9.243293 5.885364 5.237921 7.220671 3.082712 1.382476 3.602661 1.306716 2.502129 2.926686 4.072654 4.838600 5.413353 5.887394 5.405244 7.156793 2.223615 6.559365 0.000000 5.222877 1.357631 1.359267 1.352978 5.794356 4.696742 2.856595 6.707671 3.815375 4.579798 6.856155 2.519669 6.952153 1.504323 3.795882 2.503659 4.881447 8.362401 5.938564 0.000000 2.730948 4.970376 4.980990 4.969547 4.682410 5.699517 3.711378 7.853966 4.377462 4.355731 5.381595 2.430024 4.791869 2.789900 1.389087 2.421448 6.406163 6.094793 6.762796 4.294180 0.000000 1.762337 4.598277 4.639777 4.099195 5.714867 6.368183 4.188197 8.585089 5.030923 5.103523 6.411634 2.792338 5.780583 2.399930 2.398016 1.388755 6.975053 7.031783 7.518312 3.776881 1.390406 0.000000 10.050791 5.614921 5.627408 7.391105 4.900275 2.193315 4.113188 1.390049 3.562248 4.627530 6.082705 5.507347 7.347923 6.390318 6.287416 7.750511 1.360213 8.594490 2.150605 6.143755 7.661474 8.291092 0.000000 7.493688 5.545245 4.138850 6.063999 2.083935 2.692345 3.217952 4.031372 2.144751 1.098126 2.635618 3.785670 3.472593 4.644149 4.222746 5.649869 4.036165 4.640234 2.769706 4.957474 5.310275 5.922187 4.638206 0.000000 5.769721 4.971377 3.776905 5.236141 2.091386 3.375738 2.630427 5.263417 2.132536 1.091697 2.746911 2.533745 2.866587 3.415106 2.677050 4.177490 4.609027 4.283746 3.987923 4.184133 3.601268 4.241167 5.562726 1.767657 0.000000 8.489455 8.243692 7.313902 8.911444 2.015522 4.717639 5.357889 5.405859 4.367346 3.274549 1.092926 5.657599 2.161817 6.892417 5.171295 7.570960 5.973429 2.751834 4.349444 7.748318 6.043527 7.187635 6.291688 3.533697 3.741828 0.000000 8.372864 7.692555 6.367584 8.122300 2.079676 4.368636 5.051108 5.127160 3.957938 2.587363 1.098997 5.385934 2.173761 6.414040 5.239915 7.159191 5.741759 2.792968 3.955189 7.048783 6.130037 7.021904 6.082620 2.339925 3.014737 1.773056 0.000000 6.337616 7.682702 6.831780 7.930112 2.679289 5.536881 5.079986 6.981434 4.570125 3.436609 2.141974 4.728742 1.095304 5.773158 3.817725 6.028239 6.778223 2.168187 5.760269 6.956447 4.192066 5.326095 7.526382 4.085492 3.145703 2.499942 3.064236 0.000000 6.211100 7.158673 5.875303 7.094808 2.776504 5.307201 4.826813 6.821630 4.250151 2.856414 2.161008 4.468377 1.094753 5.257996 3.968472 5.557580 6.641018 2.159375 5.523477 6.235622 4.360748 5.145763 7.413431 3.169160 2.305001 3.067561 2.511173 1.762170 0.000000 4.876490 5.045303 5.000557 5.761399 2.912961 4.063206 2.666607 6.045795 2.925395 2.981372 3.885898 2.146934 3.816193 3.394694 1.083093 3.872171 4.862387 5.280791 4.986388 4.663325 2.145623 3.381748 5.975130 4.074079 2.721522 4.372865 4.741807 3.222117 3.761124 0.000000 2.859673 3.647474 3.723051 2.348415 6.862896 6.773527 4.580829 8.954039 5.563973 5.875085 7.661062 3.416820 7.209431 2.153112 3.870306 1.081205 7.174220 8.474479 7.999498 2.707903 3.399390 2.148210 8.503018 6.449269 5.062666 8.564748 8.041656 6.995264 6.396716 4.953362 0.000000 8.282779 3.593271 4.201304 5.566056 4.853379 2.161314 2.599348 3.320894 2.795444 4.277527 6.248227 3.885038 7.164818 4.584567 4.837528 5.917124 1.075652 8.609086 3.247179 4.325197 6.110432 6.555065 2.234874 4.641092 4.883001 6.668588 6.474053 7.146752 7.034693 4.798683 6.615832 0.000000 8.539084 9.475582 8.021099 9.443298 4.155645 6.839089 7.003758 7.735509 6.144683 4.651571 2.788570 6.887821 2.181244 7.729449 6.392860 8.065628 8.225968 1.095036 6.558369 8.584235 6.798167 7.627154 8.670045 4.544324 4.514963 3.110126 2.610741 3.084486 2.523779 5.982858 8.864673 8.849412 0.000000 8.625068 9.886389 8.755394 10.091818 4.103337 7.034377 7.190546 7.895940 6.382572 5.040369 2.785549 7.065363 2.180743 8.093398 6.302639 8.397838 8.352984 1.094953 6.777062 9.128621 6.688893 7.747604 8.784768 5.238614 5.004337 2.564842 3.160954 2.526042 3.077465 5.662491 9.306425 8.953087 1.769128 0.000000 7.560012 9.595068 8.346887 9.432894 4.641132 7.512321 7.202180 8.728840 6.589369 5.187009 3.477354 6.780390 2.176504 7.567331 5.989846 7.629683 8.858434 1.093452 7.495740 8.653714 6.070934 6.923576 9.490649 5.408378 4.782746 3.759064 3.793853 2.514792 2.496826 5.614318 8.426296 9.324044 1.766953 1.767704 0.000000 9.295778 6.532279 5.608897 7.631217 2.609668 2.160533 4.067936 2.126175 2.823989 2.653185 3.285816 5.122222 4.702581 6.201829 5.525026 7.378363 3.253684 5.706449 1.077019 6.382923 6.817301 7.630248 3.201141 2.301837 3.724567 3.550944 3.011241 5.187862 4.881135 5.045180 8.242739 4.230516 5.620054 5.906953 6.688155 0.000000 2.874375 6.023098 6.037091 6.023044 4.987506 6.401561 4.585882 8.472331 5.117151 4.934650 5.506428 3.409631 4.740325 3.872804 2.148181 3.402218 7.157427 5.899892 7.366390 5.377063 1.082915 2.153445 8.357283 5.917097 4.207529 6.042229 6.359987 3.961293 4.461959 2.473795 4.292730 6.918574 6.725520 6.398654 5.761314 7.336619 0.000000 10.905221 6.150739 6.374899 8.035166 5.951603 3.249661 5.004592 2.159665 4.585420 5.701969 7.126253 6.391002 8.409251 7.200214 7.201116 8.564373 2.194800 9.644074 3.173511 6.842412 8.560291 9.153315 1.079112 5.700454 6.621371 7.277762 7.119813 8.563467 8.490531 6.901938 9.271684 2.754058 9.715950 9.798139 10.550688 4.185479 9.263192 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537225 0.1667908 0.1114639 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2103.3551127525 38 38 38 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 -0.0392309929 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 627 A 604 A 604 965 627 89 89 2105.8611412155 38 38 38 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 -0.0394414278 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 627 A 604 A 604 965 627 89 89 2104.7721596573 38 38 38 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 -0.0393705988 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 627 A 604 A 604 965 627 89 89 2104.8684178144 38 38 38 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 -0.0394072435 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 627 A 604 A 604 965 627 89 89 2104.5929624075 38 38 38 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 -0.0394247827 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 627 A 604 A 604 965 627 89 89 2104.0261960745 38 38 38 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 -0.0394315128 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 627 A 604 A 604 965 627 89 89 2103.7409682759 38 38 38 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 -0.0394238653 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 627 A 604 A 604 965 627 89 89 2103.6353330947 38 38 38 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 -0.0394157254 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 627 A 604 A 604 965 627 89 89 2103.5833325804 38 38 38 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 -0.0394157045 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 627 A 604 A 604 965 627 89 89 2103.6570570412 38 38 38 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 -0.0394142766 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 627 A 604 A 604 965 627 89 89 2103.6507107707 38 38 38 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 -0.0394180656 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 627 A 604 A 604 965 627 89 89 2103.6740584480 38 38 38 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 -0.0394196212 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 627 A 604 A 604 965 627 89 89 2103.7898309643 38 38 38 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 -0.0394201250 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 627 A 604 A 604 965 627 89 89 2103.6036125485 38 38 38 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 -0.0394161254 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 627 A 604 A 604 965 627 89 89 2103.7876901496 38 38 38 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 -0.0394215283 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 627 A 604 A 604 965 627 89 89 2103.9034000213 38 38 38 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 -0.0394281770 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 627 A 604 A 604 965 627 89 89 2111.9853544588 38 38 38 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 -0.0395398311 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 627 A 604 A 604 965 627 89 89 2111.1820302665 38 38 38 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 -0.0397603816 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 627 A 604 A 604 965 627 89 89 2103.8183135332 38 38 38 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 -0.0394234883 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 627 A 604 A 604 965 627 89 89 2103.8775943613 38 38 38 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 -0.0394374122 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 627 A 604 A 604 965 627 89 89 2104.4927591884 38 38 38 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 -0.0394741242 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 627 A 604 A 604 965 627 89 89 2109.6548491956 38 38 38 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 -0.0398754350 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 627 A 604 A 604 965 627 89 89 2109.6539175978 38 38 38 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 -0.0398175811 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 627 A 604 A 604 965 627 89 89 2103.8892299175 38 38 38 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 -0.0394318979 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 627 A 604 A 604 965 627 89 89 2105.9966904145 38 38 38 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 -0.0396460535 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 627 A 604 A 604 965 627 89 89 2105.7478213549 38 38 38 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 -0.0394538539 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 627 A 604 A 604 965 627 89 89 2106.8379156964 38 38 38 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 -0.0396147372 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 627 A 604 A 604 965 627 89 89 2104.4437637834 38 38 38 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 -0.0394608332 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 627 A 604 A 604 965 627 89 89 2104.1717622987 38 38 38 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 -0.0394456759 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 627 A 604 A 604 965 627 89 89 2104.2784991519 38 38 38 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 -0.0394515748 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 627 A 604 A 604 965 627 89 89 2090.4256199921 38 38 38 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 -0.0389480322 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 627 A 604 A 604 965 627 89 89 2108.3127058066 38 38 38 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 -0.0393683447 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 627 A 604 A 604 965 627 89 89 2103.6019481081 38 38 38 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 -0.0394155866 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 627 A 604 A 604 965 627 89 89 2105.9604584355 38 38 38 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 -0.0396111340 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 627 A 604 A 604 965 627 89 89 2104.0974415323 38 38 38 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 -0.0394537818 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 627 A 604 A 604 965 627 89 89 2103.6463368027 38 38 38 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 -0.0394189340 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= 604 RedAO= T EigKep= 1.37D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.08D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.70173879272 -1579.89786720571 -0.196128412988 -1580.17497123805 -0.277104032340 -1580.19852071326 -0.023549475213 -1580.21003881469 -0.011518101424 -1580.21049209425 -0.000453279560 -1580.21055024337 -0.000058149127 -1580.21055736256 -0.000007119185 -1580.21055766421 -0.000000301648 -1580.21055773559 -0.000000071383 -1580.21055774107 -0.000000005476 -1580.21055774148 -0.000000000413 -1580.21055774150 -0.000000000018 -1580.21055774144 0.000000000061 -1580.21055774156 -0.000000000128 -1580.21055774 15 1.575510525203e+03 -7.963581324098e+03 2.684153914709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. -5.29610743e-01 2.23572387e+00 3.79884933e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013442361 0.006846404 0.001014425 0.004135231 -0.012252870 -0.011132542 0.012213911 -0.001868889 0.011641778 -0.012627456 -0.006424026 0.007335597 0.002861047 0.001009189 -0.008427869 -0.002423313 0.001486079 0.001061861 -0.003644006 -0.006015299 -0.004864783 0.015616543 -0.003134654 -0.000072993 0.001168343 0.004182189 0.004043229 -0.006788919 -0.007058214 0.007289669 0.005404958 0.007966279 0.005050250 -0.000181144 0.000688461 -0.000221308 -0.003181012 0.000552378 0.000633528 -0.001455730 0.000912717 -0.000386713 0.001987969 0.004041678 -0.003103011 -0.004597189 -0.002387687 0.002448502 -0.005126067 -0.007329565 -0.006316047 0.000476586 0.003129667 0.001833985 0.002528226 0.012437552 0.010478500 -0.004408097 0.013694589 -0.004543516 0.001101602 0.004469983 -0.002401601 0.006540955 -0.003543287 -0.000202382 0.001968526 -0.010437341 -0.007391542 0.001702060 0.000451026 -0.000571156 0.000156463 0.000612582 -0.001385890 0.000151755 0.000113102 -0.001409354 0.000153002 -0.001797432 0.000309589 -0.000252567 -0.000264031 -0.001821118 -0.000173599 -0.001432188 0.000163305 0.001245426 -0.000496950 0.000125060 0.000334341 -0.001328270 0.000517622 -0.000272060 0.000651724 0.000307338 0.001165098 -0.001047658 0.001694817 0.001437327 0.001079392 -0.001554192 -0.001907747 0.001336279 0.000683854 -0.001374308 0.000579334 -0.000302291 -0.000777084 0.001054772 -0.000201747 0.000283292 -0.000477018 -0.000322856 0.015616543 0.004940511 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21368008952 -1580.21421275941 -0.000532669890 -1580.21421096223 0.000001797184 -1580.21421876429 -0.000007802058 -1580.21421907449 -0.000000310205 -1580.21421921165 -0.000000137159 -1580.21421921389 -0.000000002236 -1580.21421921444 -0.000000000556 -1580.21421921452 -0.000000000075 -1580.21421921457 -0.000000000047 -1580.21421921438 0.000000000187 -1580.21421921 11 1.574843890658e+03 -7.922910337647e+03 2.664247359465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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) PT266777.200S Sat Dec 18 09:40:40 2021 -4.76417827e-01 2.39540481e+00 3.97811962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2142192 2.106E-9 3.642E-5 -15.4349162,7.2649434,8.1699729,8.037655,6.0113016,3.7562561 C01 [X(C15H15Cl1F3N3O1)] -0.3448425 2.3015818 0.8408314 -0.000032011 0.000021347 0.000006106 -0.000006553 0.000000641 0.000021651 0.000061679 -0.000013366 0.000074769 -0.000106170 -0.000053413 0.000035507 0.000007443 0.000016702 -0.000039286 0.000031250 -0.000019823 -0.000026108 0.000014705 -0.000041400 -0.000024672 0.000035678 0.000039907 -0.000040921 -0.000031491 0.000034901 0.000039068 -0.000008042 -0.000018789 0.000071614 0.000054816 -0.000046443 0.000015980 0.000017000 0.000036170 -0.000006133 -0.000036982 0.000027467 0.000015019 -0.000047930 -0.000053634 0.000008696 0.000000855 -0.000022808 -0.000008063 -0.000003793 -0.000008365 0.000028407 -0.000003928 0.000002721 -0.000048219 0.000002735 -0.000004028 0.000030370 -0.000028455 -0.000015999 0.000036625 0.000055807 0.000139284 -0.000201443 -0.000037213 0.000009066 0.000016712 0.000091409 0.000008686 -0.000028533 -0.000047318 -0.000007461 0.000053921 0.000002471 0.000000525 -0.000015401 -0.000000964 -0.000021049 -0.000015779 -0.000003747 -0.000006620 0.000002831 -0.000011729 0.000005435 0.000004572 0.000007973 -0.000001770 0.000007078 0.000012012 -0.000004110 -0.000001472 0.000001358 0.000001905 0.000003344 0.000002322 -0.000000557 -0.000016080 -0.000009191 0.000013341 -0.000012385 -0.000004191 -0.000012908 0.000007293 0.000005496 -0.000006981 0.000007532 0.000001183 -0.000004555 0.000000450 0.000014127 0.000000699 -0.000001546 0.000001125 0.000003561 -0.000004027 -0.000001737 0.000001716 0.000002524 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triflumizole_E CONF173 octanol EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF173 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF173/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7623 1.3576 1.3593 1.353 1.4208 1.4389 1.4077 1.3935 1.3825 1.2718 1.3978 1.3067 1.39 1.514 1.0981 1.0917 1.5252 1.0929 1.099 1.4087 1.4017 1.5307 1.0953 1.0948 1.3933 1.5043 1.3891 1.0831 1.3888 1.0812 1.3602 1.0757 1.095 1.095 1.0935 1.077 1.3904 1.0829 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.0941 126.0728 127.4685 106.4532 123.0048 105.7381 117.2681 116.0843 126.6266 108.008 110.998 112.025 109.3497 108.7679 107.649 113.5057 104.6897 109.3324 110.2259 110.8112 107.9777 120.006 121.373 118.4215 111.2582 108.5332 110.0538 110.2082 109.5476 107.1477 120.7766 119.7237 119.4986 121.087 118.9879 119.9238 119.2315 120.4235 120.345 105.5853 121.6331 132.78 111.262 111.2269 110.9788 107.768 107.6825 107.7551 111.6004 122.424 125.9672 106.308 106.2812 112.4698 106.286 112.4438 112.5543 119.2542 120.1794 120.5663 119.2049 119.5777 121.2171 110.6225 121.4982 127.8792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -173.4689 -53.6043 66.766 -74.5925 165.1582 49.6834 0.094 178.534 179.122 -2.4381 179.4189 -0.984 0.2233 179.8204 -179.3726 -0.3659 -0.1918 178.8149 -174.6294 7.1166 -124.9554 60.2592 0.0763 -178.8877 0.0728 -179.8052 70.1453 -50.7525 -168.0563 -111.5827 127.5196 10.2158 -174.9282 -53.5053 63.4572 -57.8665 63.5564 -179.4811 61.601 -176.9762 -60.0137 -176.2819 4.0983 -1.3438 179.0364 175.7624 -3.8231 0.8967 -178.6888 -60.2363 59.9243 179.8781 179.3237 -60.5158 59.4381 61.6728 -178.1667 -58.2128 0.9272 -179.1649 -179.4521 0.4558 -63.9275 56.0471 176.0536 116.4478 -123.5776 -3.5711 -0.0403 179.8695 179.5414 -0.5488 179.7771 -0.0394 -0.1309 -179.9473 -0.1868 179.6814 -179.7194 0.1488 179.7819 -0.4024 -0.1276 179.6881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00178 0.00247 0.00370 0.00443 0.00604 0.00680 0.00769 0.00880 0.01177 0.01390 0.01715 0.01810 0.02002 0.02028 0.02296 0.02529 0.02637 0.02682 0.02734 0.02887 0.03246 0.03603 0.03854 0.04308 0.04502 0.04539 0.04782 0.05125 0.05897 0.05986 0.06049 0.06912 0.07545 0.09800 0.09943 0.10316 0.10659 0.10732 0.11364 0.11491 0.11956 0.12055 0.12095 0.12200 0.12560 0.13736 0.13947 0.14191 0.15579 0.15941 0.17293 0.17982 0.18355 0.18811 0.19372 0.19608 0.20644 0.20882 0.22367 0.23128 0.23330 0.23650 0.23713 0.23800 0.24550 0.24780 0.25466 0.26810 0.27698 0.29130 0.29804 0.31412 0.31446 0.31619 0.32067 0.32113 0.32528 0.32867 0.32989 0.33157 0.33425 0.33860 0.34108 0.34195 0.35438 0.35964 0.36105 0.36405 0.36924 0.37187 0.37665 0.38358 0.39015 0.39177 0.39949 0.42208 0.42552 0.44511 0.45519 0.46392 0.46817 0.47685 0.49755 0.50519 0.51218 0.58090 0.76957 Angle between quadratic step and forces= 77.45 degrees. 1 2 3 0.00654924 0.00003308 0.00000000 0.00002720 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33033 2.56555 2.56864 2.55676 2.68496 2.71903 2.66019 2.63338 2.61250 2.40334 2.64143 2.46934 2.62681 2.86113 2.07516 2.06301 2.88228 2.06533 2.07680 2.66201 2.64882 2.89261 2.06982 2.06878 2.63292 2.84276 2.62499 2.04675 2.62437 2.04318 2.57043 2.03269 2.06932 2.06916 2.06633 2.03527 2.62749 2.04641 2.03923 1.99132 2.20039 2.22474 1.85796 2.14684 1.84548 2.04671 2.02605 2.21005 1.88510 1.93728 1.95521 1.90851 1.89836 1.87883 1.98105 1.82718 1.90821 1.92380 1.93402 1.88457 2.09450 2.11836 2.06684 1.94182 1.89426 1.92080 1.92350 1.91197 1.87008 2.10795 2.08957 2.08564 2.11337 2.07673 2.09307 2.08098 2.10179 2.10042 1.84281 2.12290 2.31745 1.94189 1.94128 1.93695 1.88091 1.87941 1.88068 1.94779 2.13670 2.19854 1.85542 1.85496 1.96297 1.85504 1.96251 1.96444 2.08138 2.09753 2.10428 2.08052 2.08702 2.11564 1.93073 2.12054 2.23191 -3.02760 -0.93557 1.16529 -1.30188 2.88255 0.86714 0.00164 3.11601 3.12627 -0.04255 3.13145 -0.01717 0.00390 3.13846 -3.13064 -0.00639 -0.00335 3.12091 -3.04786 0.12421 -2.18088 1.05172 0.00133 -3.12218 0.00127 -3.13819 1.22427 -0.88580 -2.93314 -1.94749 2.22564 0.17830 -3.05307 -0.93384 1.10754 -1.00996 1.10927 -3.13254 1.07514 -3.08882 -1.04744 -3.07670 0.07153 -0.02345 3.12477 3.06763 -0.06673 0.01565 -3.11871 -1.05132 1.04588 3.13947 3.12979 -1.05620 1.03739 1.07639 -3.10960 -1.01601 0.01618 -3.12702 -3.13203 0.00795 -1.11574 0.97821 3.07272 2.03240 -2.15684 -0.06233 -0.00070 3.13931 3.13359 -0.00958 3.13770 -0.00069 -0.00228 -3.14067 -0.00326 3.13603 -3.13669 0.00260 3.13779 -0.00702 -0.00223 3.13615 0.00004 -0.00002 0.00011 0.00012 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00007 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00004 -0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00031 0.00046 0.00041 0.00012 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00007 0.00002 0.00004 -0.00007 -0.00006 -0.00002 0.00018 0.00001 -0.00009 0.00005 -0.00010 -0.00001 -0.00003 -0.00004 -0.00005 -0.00032 0.00006 -0.00000 0.00003 -0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00012 -0.00000 -0.00001 -0.00017 -0.00011 0.00004 0.00008 -0.00034 -0.00005 -0.00007 -0.00005 0.00013 -0.00026 -0.00010 0.00016 0.00010 -0.00008 0.00018 -0.00042 0.00024 0.00019 -0.00010 0.00008 0.00004 0.00004 -0.00006 0.00003 0.00007 -0.00013 -0.00007 0.00004 0.00008 0.00000 -0.00000 -0.00017 0.00017 -0.00001 -0.00004 0.00005 -0.00010 0.00002 0.00008 -0.00008 -0.00006 0.00014 -0.00006 -0.00005 -0.00003 0.00007 0.00014 -0.00007 -0.00002 0.00012 -0.00010 -0.00002 -0.00010 0.00044 -0.00016 -0.00018 -0.00001 -0.00007 0.00003 0.00004 -0.00012 -0.00001 0.00013 0.00008 -0.00007 -0.00002 -0.00389 -0.00399 -0.00371 -0.00630 -0.00611 -0.00636 0.00122 0.00162 0.00177 0.00217 0.00063 0.00067 0.00017 0.00021 -0.00034 -0.00069 0.00012 -0.00022 0.00025 -0.00019 0.00152 0.00127 -0.00035 0.00000 0.00046 0.00012 -0.00137 -0.00115 -0.00138 -0.00093 -0.00071 -0.00095 -0.00308 -0.00307 -0.00318 -0.00311 -0.00310 -0.00321 -0.00308 -0.00307 -0.00318 -0.00085 0.00016 -0.00061 0.00039 0.00071 0.00032 0.00046 0.00008 -0.00224 -0.00223 -0.00236 -0.00215 -0.00213 -0.00227 -0.00223 -0.00221 -0.00235 0.00036 0.00018 -0.00065 -0.00082 0.00252 0.00269 0.00234 0.00352 0.00368 0.00334 -0.00006 -0.00008 0.00033 0.00031 0.00010 0.00006 0.00028 0.00024 -0.00039 -0.00001 -0.00044 -0.00006 -0.00025 -0.00021 -0.00024 -0.00020 0.00022 -0.00031 0.00046 0.00041 0.00012 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00007 0.00002 0.00004 -0.00007 -0.00006 -0.00002 0.00018 0.00001 -0.00009 0.00005 -0.00010 -0.00001 -0.00003 -0.00004 -0.00005 -0.00032 0.00006 -0.00000 0.00003 -0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00000 0.00001 -0.00012 -0.00000 -0.00001 -0.00017 -0.00011 0.00004 0.00008 -0.00034 -0.00005 -0.00007 -0.00005 0.00013 -0.00026 -0.00010 0.00016 0.00010 -0.00008 0.00018 -0.00042 0.00024 0.00019 -0.00010 0.00008 0.00004 0.00004 -0.00006 0.00003 0.00007 -0.00013 -0.00007 0.00004 0.00008 0.00000 -0.00000 -0.00017 0.00017 -0.00001 -0.00004 0.00005 -0.00010 0.00002 0.00008 -0.00008 -0.00006 0.00014 -0.00006 -0.00005 -0.00003 0.00007 0.00014 -0.00007 -0.00002 0.00012 -0.00010 -0.00002 -0.00010 0.00044 -0.00016 -0.00018 -0.00001 -0.00007 0.00003 0.00004 -0.00012 -0.00001 0.00013 0.00008 -0.00007 -0.00002 -0.00389 -0.00399 -0.00371 -0.00630 -0.00611 -0.00636 0.00122 0.00162 0.00177 0.00217 0.00063 0.00067 0.00017 0.00021 -0.00034 -0.00069 0.00012 -0.00022 0.00025 -0.00019 0.00152 0.00127 -0.00035 0.00000 0.00046 0.00012 -0.00137 -0.00115 -0.00138 -0.00093 -0.00071 -0.00095 -0.00308 -0.00307 -0.00318 -0.00311 -0.00310 -0.00321 -0.00308 -0.00307 -0.00318 -0.00085 0.00016 -0.00061 0.00039 0.00071 0.00032 0.00046 0.00008 -0.00224 -0.00223 -0.00236 -0.00215 -0.00213 -0.00227 -0.00223 -0.00221 -0.00235 0.00036 0.00018 -0.00065 -0.00082 0.00252 0.00269 0.00234 0.00352 0.00368 0.00334 -0.00006 -0.00008 0.00033 0.00031 0.00010 0.00006 0.00028 0.00024 -0.00039 -0.00001 -0.00044 -0.00006 -0.00025 -0.00021 -0.00024 -0.00020 3.33056 2.56524 2.56910 2.55717 2.68508 2.71907 2.66020 2.63338 2.61248 2.40336 2.64151 2.46935 2.62685 2.86105 2.07510 2.06299 2.88246 2.06534 2.07671 2.66206 2.64872 2.89260 2.06980 2.06874 2.63287 2.84244 2.62505 2.04675 2.62440 2.04315 2.57039 2.03270 2.06929 2.06919 2.06632 2.03528 2.62737 2.04641 2.03922 1.99115 2.20028 2.22478 1.85804 2.14650 1.84543 2.04665 2.02600 2.21018 1.88483 1.93718 1.95536 1.90861 1.89828 1.87901 1.98063 1.82742 1.90840 1.92370 1.93410 1.88460 2.09454 2.11830 2.06688 1.94189 1.89413 1.92073 1.92354 1.91204 1.87009 2.10795 2.08940 2.08581 2.11336 2.07669 2.09311 2.08089 2.10180 2.10049 1.84273 2.12284 2.31759 1.94183 1.94123 1.93692 1.88098 1.87956 1.88061 1.94777 2.13682 2.19845 1.85541 1.85486 1.96341 1.85488 1.96234 1.96443 2.08131 2.09756 2.10432 2.08040 2.08702 2.11577 1.93081 2.12048 2.23190 -3.03149 -0.93956 1.16157 -1.30819 2.87645 0.86078 0.00286 3.11762 3.12804 -0.04038 3.13208 -0.01650 0.00407 3.13867 -3.13099 -0.00707 -0.00323 3.12068 -3.04760 0.12402 -2.17937 1.05299 0.00098 -3.12218 0.00174 -3.13808 1.22290 -0.88695 -2.93452 -1.94842 2.22492 0.17735 -3.05615 -0.93692 1.10435 -1.01307 1.10617 -3.13575 1.07206 -3.09189 -1.05062 -3.07755 0.07169 -0.02407 3.12516 3.06834 -0.06640 0.01612 -3.11863 -1.05356 1.04365 3.13710 3.12764 -1.05833 1.03512 1.07417 -3.11180 -1.01835 0.01654 -3.12684 -3.13268 0.00713 -1.11322 0.98089 3.07506 2.03591 -2.15315 -0.05899 -0.00076 3.13924 3.13392 -0.00927 3.13780 -0.00062 -0.00201 -3.14043 -0.00365 3.13602 -3.13713 0.00253 3.13753 -0.00723 -0.00246 3.13595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000018 0.035297 0.006551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.374886e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2103.6463368027 38 38 38 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 -0.0394189340 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.062895 0.000000 6.130713 2.174198 0.000000 5.185658 2.168787 2.170166 0.000000 7.233913 6.233459 5.402783 7.008704 0.000000 8.120689 4.579476 4.175764 6.015816 2.979989 0.000000 5.950330 2.947406 2.887397 4.197496 3.352210 2.289015 0.000000 10.332798 6.430145 6.018629 7.972037 4.313409 2.224592 4.495772 0.000000 6.769572 4.012268 3.431540 5.131775 2.375106 1.407712 1.271793 3.582851 0.000000 6.710597 5.129439 4.046107 5.761292 1.420819 2.479565 2.491453 4.217502 1.514043 0.000000 7.743309 7.458724 6.375077 7.970297 1.438850 4.266162 4.673711 5.272541 3.699788 2.399619 0.000000 4.554668 3.021386 2.960710 3.676325 3.766670 3.610100 1.397786 5.833193 2.346895 2.940500 4.890405 0.000000 6.859852 7.744680 6.619432 7.914770 2.479358 5.354190 5.155603 6.665161 4.459432 3.094646 1.525236 4.946375 0.000000 4.020537 2.380605 2.381574 2.377996 5.022498 4.632721 2.430546 6.824008 3.453776 4.001459 6.032967 1.408674 5.929793 0.000000 4.021356 4.316383 4.285771 4.791033 3.564910 4.328957 2.441020 6.472862 3.042588 3.204980 4.515685 1.401696 4.300600 2.414267 0.000000 2.724494 3.426330 3.474827 2.710660 5.870903 5.936692 3.707548 8.149309 4.674857 4.971322 6.706557 2.436013 6.294705 1.393279 2.789119 0.000000 8.732279 4.371782 4.508257 6.163865 4.282959 1.393527 2.810918 2.261483 2.496738 3.815108 5.610658 4.201057 6.688739 5.061918 5.055155 6.415862 0.000000 7.899493 9.216966 7.960780 9.252541 3.817069 6.700771 6.667759 7.761057 5.911579 4.485896 2.522374 6.447116 1.530702 7.358061 5.763932 7.618819 8.058972 0.000000 9.243293 5.885364 5.237921 7.220671 3.082712 1.382476 3.602661 1.306716 2.502129 2.926686 4.072654 4.838600 5.413353 5.887394 5.405244 7.156793 2.223615 6.559365 0.000000 5.222877 1.357631 1.359267 1.352978 5.794356 4.696742 2.856595 6.707671 3.815375 4.579798 6.856155 2.519669 6.952153 1.504323 3.795882 2.503659 4.881447 8.362401 5.938564 0.000000 2.730948 4.970376 4.980990 4.969547 4.682410 5.699517 3.711378 7.853966 4.377462 4.355731 5.381595 2.430024 4.791869 2.789900 1.389087 2.421448 6.406163 6.094793 6.762796 4.294180 0.000000 1.762337 4.598277 4.639777 4.099195 5.714867 6.368183 4.188197 8.585089 5.030923 5.103523 6.411634 2.792338 5.780583 2.399930 2.398016 1.388755 6.975053 7.031783 7.518312 3.776881 1.390406 0.000000 10.050791 5.614921 5.627408 7.391105 4.900275 2.193315 4.113188 1.390049 3.562248 4.627530 6.082705 5.507347 7.347923 6.390318 6.287416 7.750511 1.360213 8.594490 2.150605 6.143755 7.661474 8.291092 0.000000 7.493688 5.545245 4.138850 6.063999 2.083935 2.692345 3.217952 4.031372 2.144751 1.098126 2.635618 3.785670 3.472593 4.644149 4.222746 5.649869 4.036165 4.640234 2.769706 4.957474 5.310275 5.922187 4.638206 0.000000 5.769721 4.971377 3.776905 5.236141 2.091386 3.375738 2.630427 5.263417 2.132536 1.091697 2.746911 2.533745 2.866587 3.415106 2.677050 4.177490 4.609027 4.283746 3.987923 4.184133 3.601268 4.241167 5.562726 1.767657 0.000000 8.489455 8.243692 7.313902 8.911444 2.015522 4.717639 5.357889 5.405859 4.367346 3.274549 1.092926 5.657599 2.161817 6.892417 5.171295 7.570960 5.973429 2.751834 4.349444 7.748318 6.043527 7.187635 6.291688 3.533697 3.741828 0.000000 8.372864 7.692555 6.367584 8.122300 2.079676 4.368636 5.051108 5.127160 3.957938 2.587363 1.098997 5.385934 2.173761 6.414040 5.239915 7.159191 5.741759 2.792968 3.955189 7.048783 6.130037 7.021904 6.082620 2.339925 3.014737 1.773056 0.000000 6.337616 7.682702 6.831780 7.930112 2.679289 5.536881 5.079986 6.981434 4.570125 3.436609 2.141974 4.728742 1.095304 5.773158 3.817725 6.028239 6.778223 2.168187 5.760269 6.956447 4.192066 5.326095 7.526382 4.085492 3.145703 2.499942 3.064236 0.000000 6.211100 7.158673 5.875303 7.094808 2.776504 5.307201 4.826813 6.821630 4.250151 2.856414 2.161008 4.468377 1.094753 5.257996 3.968472 5.557580 6.641018 2.159375 5.523477 6.235622 4.360748 5.145763 7.413431 3.169160 2.305001 3.067561 2.511173 1.762170 0.000000 4.876490 5.045303 5.000557 5.761399 2.912961 4.063206 2.666607 6.045795 2.925395 2.981372 3.885898 2.146934 3.816193 3.394694 1.083093 3.872171 4.862387 5.280791 4.986388 4.663325 2.145623 3.381748 5.975130 4.074079 2.721522 4.372865 4.741807 3.222117 3.761124 0.000000 2.859673 3.647474 3.723051 2.348415 6.862896 6.773527 4.580829 8.954039 5.563973 5.875085 7.661062 3.416820 7.209431 2.153112 3.870306 1.081205 7.174220 8.474479 7.999498 2.707903 3.399390 2.148210 8.503018 6.449269 5.062666 8.564748 8.041656 6.995264 6.396716 4.953362 0.000000 8.282779 3.593271 4.201304 5.566056 4.853379 2.161314 2.599348 3.320894 2.795444 4.277527 6.248227 3.885038 7.164818 4.584567 4.837528 5.917124 1.075652 8.609086 3.247179 4.325197 6.110432 6.555065 2.234874 4.641092 4.883001 6.668588 6.474053 7.146752 7.034693 4.798683 6.615832 0.000000 8.539084 9.475582 8.021099 9.443298 4.155645 6.839089 7.003758 7.735509 6.144683 4.651571 2.788570 6.887821 2.181244 7.729449 6.392860 8.065628 8.225968 1.095036 6.558369 8.584235 6.798167 7.627154 8.670045 4.544324 4.514963 3.110126 2.610741 3.084486 2.523779 5.982858 8.864673 8.849412 0.000000 8.625068 9.886389 8.755394 10.091818 4.103337 7.034377 7.190546 7.895940 6.382572 5.040369 2.785549 7.065363 2.180743 8.093398 6.302639 8.397838 8.352984 1.094953 6.777062 9.128621 6.688893 7.747604 8.784768 5.238614 5.004337 2.564842 3.160954 2.526042 3.077465 5.662491 9.306425 8.953087 1.769128 0.000000 7.560012 9.595068 8.346887 9.432894 4.641132 7.512321 7.202180 8.728840 6.589369 5.187009 3.477354 6.780390 2.176504 7.567331 5.989846 7.629683 8.858434 1.093452 7.495740 8.653714 6.070934 6.923576 9.490649 5.408378 4.782746 3.759064 3.793853 2.514792 2.496826 5.614318 8.426296 9.324044 1.766953 1.767704 0.000000 9.295778 6.532279 5.608897 7.631217 2.609668 2.160533 4.067936 2.126175 2.823989 2.653185 3.285816 5.122222 4.702581 6.201829 5.525026 7.378363 3.253684 5.706449 1.077019 6.382923 6.817301 7.630248 3.201141 2.301837 3.724567 3.550944 3.011241 5.187862 4.881135 5.045180 8.242739 4.230516 5.620054 5.906953 6.688155 0.000000 2.874375 6.023098 6.037091 6.023044 4.987506 6.401561 4.585882 8.472331 5.117151 4.934650 5.506428 3.409631 4.740325 3.872804 2.148181 3.402218 7.157427 5.899892 7.366390 5.377063 1.082915 2.153445 8.357283 5.917097 4.207529 6.042229 6.359987 3.961293 4.461959 2.473795 4.292730 6.918574 6.725520 6.398654 5.761314 7.336619 0.000000 10.905221 6.150739 6.374899 8.035166 5.951603 3.249661 5.004592 2.159665 4.585420 5.701969 7.126253 6.391002 8.409251 7.200214 7.201116 8.564373 2.194800 9.644074 3.173511 6.842412 8.560291 9.153315 1.079112 5.700454 6.621371 7.277762 7.119813 8.563467 8.490531 6.901938 9.271684 2.754058 9.715950 9.798139 10.550688 4.185479 9.263192 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537225 0.1667908 0.1114639 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= 604 RedAO= T EigKep= 1.37D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.08D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21421921446 -1580.21421921 1 1.574843890182e+03 -7.922910337747e+03 2.664247360041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.35D+02 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.90D+01 1.37D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.61D-01 1.01D-01. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.53D-03 5.71D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 9.35D-06 2.50D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.12D-08 1.29D-05. 45 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.32D-11 4.98D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.03D-14 2.46D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 8.16D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 722 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.017 -36.765 287.433 1.398 -7.816 207.384 421.927 -30.083 312.725 -0.872 -12.388 242.095 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT85792.300S Sat Dec 18 11:10:14 2021 -4.76418146e-01 2.39540494e+00 3.97812042e-01 4.01017213e+02 -3.67648696e+01 2.87433083e+02 1.39823330e+00 -7.81583472e+00 2.07383689e+02 -7.6022 -0.3910 0.0010 0.0014 0.0023 6.7371 15.8976 18.5228 28.5759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8299 18.4476 28.3572 40.0975 48.9300 50.5051 56.2739 79.6510 104.3294 119.0341 129.0612 139.4060 155.2204 210.0811 225.3819 237.9803 262.6661 283.7500 286.6983 301.0064 329.9772 347.2837 361.1524 393.7408 435.0548 477.0282 479.5131 491.6366 536.7524 550.1925 595.1017 613.5489 614.5326 657.1643 657.5645 666.2422 689.5615 742.5572 752.0540 764.7887 771.6725 798.2271 830.2860 854.4446 865.6729 888.3554 897.1321 903.9319 908.1740 914.6286 974.0768 986.8113 996.6069 1026.8770 1037.8233 1056.1090 1056.9865 1077.1859 1081.3782 1094.6074 1120.5457 1124.7741 1126.0468 1144.5610 1173.9710 1191.9103 1235.9900 1249.7141 1267.9596 1293.3225 1302.1889 1310.3917 1320.9822 1331.3302 1332.4950 1338.4200 1346.3897 1408.4023 1417.0772 1422.9332 1431.3649 1439.1133 1476.3933 1486.3489 1489.7011 1502.2301 1503.1801 1514.2895 1541.3299 1562.4094 1599.1110 1632.3900 1718.2628 2991.4337 3006.7773 3017.1566 3024.9796 3052.4063 3074.9883 3085.1140 3086.3951 3089.4406 3193.5874 3206.0940 3219.7660 3244.7911 3276.1698 3292.2079 4.7018 6.4335 3.0273 9.0433 10.2700 3.8637 3.6541 2.7175 5.1712 5.4699 6.1966 6.5868 11.4014 6.9016 5.3892 1.1348 8.2913 3.4570 4.8896 4.1683 6.6550 8.2192 7.9331 3.4031 4.9353 7.2302 6.0632 6.6502 5.4464 4.2123 7.2600 4.5167 4.5124 3.2528 7.4243 5.9731 9.2097 4.1693 1.3444 4.4063 1.1262 4.2531 1.4872 2.4064 2.8902 1.3933 1.9392 1.2382 1.4413 6.3988 3.7933 1.3412 4.9039 2.2117 2.9480 5.7279 11.7444 1.4741 9.8490 6.2928 1.9240 2.3911 2.2180 2.7969 1.5171 1.8311 3.4310 1.2618 4.5043 1.2863 1.2839 1.4179 6.1065 1.4256 1.9668 2.5662 1.4904 1.2552 1.3456 2.6249 1.7644 3.6415 1.0563 1.0378 1.0782 1.7290 1.5055 2.6584 1.0982 4.5154 7.9738 6.0935 10.9592 1.0682 1.0686 1.0360 1.0595 1.1005 1.1002 1.0980 1.1006 1.0983 1.0897 1.0961 1.0928 1.0960 1.0985 1.1042 0.0007 0.0013 0.0014 0.0086 0.0145 0.0058 0.0068 0.0102 0.0332 0.0457 0.0608 0.0754 0.1618 0.1795 0.1613 0.0379 0.3370 0.1640 0.2368 0.2225 0.4269 0.5840 0.6096 0.3108 0.5504 0.9694 0.8214 0.9471 0.9245 0.7513 1.5148 1.0018 1.0040 0.8277 1.8914 1.5621 2.5801 1.3545 0.4480 1.5185 0.3951 1.5967 0.6041 1.0351 1.2761 0.6478 0.9196 0.5961 0.7004 3.1538 2.1206 0.7695 2.8697 1.3741 1.8708 3.7641 7.7307 1.0077 6.7858 4.4423 1.4233 1.7823 1.6570 2.1588 1.2319 1.5326 3.0882 1.1611 4.2667 1.2677 1.2827 1.4345 6.2782 1.4887 2.0575 2.7085 1.5919 1.4669 1.5921 3.1314 2.1298 4.4434 1.3566 1.3508 1.4097 2.2988 2.0043 3.5916 1.5372 6.4944 12.0136 9.5668 19.0637 5.6318 5.6918 5.5568 5.7122 6.0412 6.1292 6.1573 6.1771 6.1762 6.5482 6.6384 6.6745 6.7988 6.9466 7.0512 0.1212 0.6191 1.1933 0.9881 0.6456 1.2393 1.0856 1.4118 3.9448 0.1612 0.2982 1.3442 2.1411 2.2378 2.0892 0.0970 0.7454 2.3727 7.2939 2.1303 4.3269 0.4481 7.0365 8.6362 11.0921 13.4888 15.8331 4.9924 7.8421 20.1403 24.1482 12.3458 6.0447 32.9108 10.2511 22.3018 39.5288 37.1939 40.1776 2.3815 5.3607 83.7856 36.6693 47.1566 36.2912 1.4400 17.4925 0.1762 44.5643 3.7916 82.0870 3.7581 93.6087 54.4508 1.3749 262.7448 413.9475 110.5853 199.9215 289.2466 32.8812 102.4858 24.6044 5.1436 23.5278 9.3351 396.9945 51.0277 304.5965 32.6736 11.3767 80.4481 82.9465 112.0310 252.1558 7.2893 114.6740 0.6408 32.9337 170.4955 166.4944 83.4004 2.6271 10.6833 1.6373 219.7211 325.5211 2.5834 18.7411 56.9604 13.9731 14.4753 657.4079 63.9964 43.7395 52.5161 42.9959 5.0522 15.1159 64.2594 27.2041 107.1034 0.5486 0.2383 3.8007 5.3305 6.3321 10.2492 -0.08 -0.10 -0.08 0.01 -0.00 0.06 0.01 0.06 0.03 0.01 0.02 0.06 -0.00 0.02 -0.03 -0.03 0.04 -0.02 -0.03 0.02 -0.00 -0.03 0.04 -0.00 -0.03 0.03 -0.02 -0.03 0.04 -0.04 0.12 -0.02 -0.01 -0.04 -0.00 -0.01 0.18 0.03 0.15 -0.03 -0.01 0.00 -0.06 -0.02 -0.04 -0.04 -0.04 -0.02 -0.02 0.05 -0.03 0.30 -0.00 0.14 -0.03 0.04 -0.00 0.00 0.02 0.04 -0.07 -0.05 -0.06 -0.06 -0.06 -0.05 -0.02 0.05 -0.02 -0.06 0.04 -0.02 -0.04 0.06 -0.07 0.07 -0.03 -0.06 0.20 -0.09 -0.06 0.07 0.07 0.21 0.24 0.04 0.23 -0.07 -0.01 -0.04 -0.03 -0.05 -0.01 -0.01 0.05 -0.05 0.42 -0.04 0.07 0.24 -0.01 0.06 0.35 0.03 0.26 -0.04 0.03 0.01 -0.09 -0.07 -0.08 -0.01 0.05 -0.03 0.04 0.03 -0.08 -0.01 0.02 0.16 0.06 0.15 0.06 0.04 0.15 0.17 -0.01 -0.03 0.06 0.01 -0.03 -0.07 0.01 -0.04 -0.07 0.01 -0.02 -0.08 0.00 -0.05 -0.05 -0.02 -0.08 0.01 -0.08 -0.04 0.12 0.01 -0.03 -0.06 -0.12 -0.10 0.10 0.02 0.03 0.01 0.02 -0.06 -0.12 0.03 0.05 -0.00 0.03 0.01 -0.15 -0.19 -0.10 0.17 0.00 -0.04 -0.03 0.03 0.08 0.10 0.03 -0.04 -0.12 0.03 0.01 -0.07 0.03 0.02 -0.15 -0.03 -0.11 0.01 -0.03 -0.10 0.00 -0.07 0.01 0.16 -0.11 -0.06 0.13 -0.09 -0.08 0.09 -0.13 -0.15 0.06 0.02 -0.10 -0.15 0.03 0.09 0.05 0.03 0.02 -0.19 -0.23 -0.12 0.19 -0.19 -0.05 0.22 -0.22 -0.14 0.16 -0.01 -0.07 0.03 0.03 -0.07 -0.17 0.04 0.04 -0.20 0.04 0.04 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.10 0.03 -0.09 0.01 -0.01 0.01 0.01 -0.02 0.01 0.03 0.06 -0.09 0.01 -0.01 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.11 0.01 -0.01 -0.00 -0.05 -0.04 0.14 0.01 -0.00 -0.00 0.03 -0.01 -0.01 0.01 0.01 -0.00 0.01 -0.09 0.17 -0.01 -0.03 0.09 0.03 0.08 -0.14 -0.01 -0.00 -0.00 0.03 -0.00 -0.01 0.03 0.01 -0.01 0.02 -0.05 0.11 0.08 0.04 -0.08 0.01 -0.04 0.03 -0.19 0.07 -0.23 0.13 0.01 -0.21 -0.25 -0.04 0.24 0.10 -0.08 0.27 0.03 -0.03 -0.01 0.01 0.02 -0.00 -0.01 -0.17 0.31 0.19 -0.03 -0.01 -0.18 0.02 -0.03 -0.02 -0.08 0.29 0.03 0.15 -0.29 0.04 -0.00 -0.01 0.01 -0.08 0.19 -0.04 0.01 0.16 0.03 0.03 -0.08 0.21 0.07 -0.17 0.18 0.05 0.06 -0.00 0.01 -0.04 -0.04 -0.01 -0.02 -0.02 0.04 -0.21 -0.06 -0.11 0.27 -0.04 0.02 -0.12 -0.08 0.01 -0.10 -0.01 -0.01 0.01 -0.03 0.02 -0.17 -0.01 -0.01 0.01 0.03 0.02 -0.08 -0.09 0.00 -0.18 0.03 0.01 0.01 -0.03 -0.07 0.10 -0.02 -0.03 0.07 -0.06 -0.04 0.10 0.11 0.04 -0.07 -0.10 -0.01 -0.09 -0.04 0.00 0.01 -0.04 -0.13 0.27 -0.15 -0.01 -0.06 -0.09 0.02 -0.17 0.01 0.01 0.05 -0.04 -0.05 0.02 0.01 0.03 0.00 -0.03 -0.03 -0.02 -0.13 0.01 -0.24 0.07 0.01 0.09 -0.01 -0.06 0.05 -0.04 -0.07 0.08 0.00 -0.01 0.11 -0.02 -0.03 0.08 -0.07 -0.01 0.04 -0.15 -0.01 -0.08 -0.04 -0.18 0.40 0.03 0.06 0.11 0.39 0.06 0.12 -0.22 0.20 0.24 -0.06 -0.16 -0.27 -0.06 -0.01 -0.08 -0.01 -0.01 -0.02 -0.01 -0.02 -0.06 -0.02 -0.06 0.11 -0.02 -0.01 -0.04 -0.04 -0.00 -0.05 -0.02 -0.01 -0.09 -0.01 -0.02 -0.07 -0.03 -0.06 0.08 -0.00 -0.02 -0.05 -0.02 -0.03 -0.08 0.01 0.00 -0.00 0.01 0.03 -0.10 0.01 -0.03 -0.01 -0.03 -0.07 0.11 0.03 0.01 0.00 -0.01 -0.01 -0.04 0.01 0.01 0.01 -0.00 0.00 -0.03 -0.04 0.03 -0.05 -0.05 -0.02 -0.06 -0.13 0.02 -0.18 0.11 -0.01 -0.16 -0.19 -0.09 0.16 0.10 -0.07 0.20 -0.03 -0.04 -0.10 0.02 0.02 0.03 0.02 0.08 -0.21 0.19 0.00 -0.10 -0.14 -0.01 -0.14 0.00 -0.07 0.14 -0.04 -0.11 0.20 -0.01 -0.01 -0.03 0.01 0.03 -0.06 0.05 0.06 0.04 -0.13 -0.05 -0.02 0.02 -0.09 -0.05 -0.03 0.03 0.05 -0.07 -0.01 -0.06 0.01 0.03 0.02 0.01 -0.05 0.02 0.02 0.04 0.14 -0.01 -0.02 0.02 -0.05 0.01 -0.02 -0.02 -0.00 -0.11 0.00 -0.05 -0.01 -0.02 -0.04 0.08 -0.00 -0.02 0.00 0.01 -0.07 -0.04 0.01 0.01 0.01 0.08 0.11 -0.13 0.04 0.00 -0.07 -0.02 -0.01 0.18 -0.03 -0.03 -0.00 0.03 -0.04 -0.03 0.03 0.00 0.00 0.08 0.12 -0.06 -0.06 0.07 -0.01 -0.06 -0.00 -0.04 -0.14 0.02 -0.21 0.12 0.01 -0.18 -0.21 -0.10 0.17 0.13 -0.03 0.24 0.02 -0.09 -0.06 0.00 0.03 0.03 0.11 0.15 -0.27 0.26 0.07 -0.17 -0.14 0.00 -0.24 0.04 -0.03 0.10 -0.05 -0.08 0.32 0.04 -0.04 -0.05 0.11 0.17 -0.14 0.04 0.07 0.07 -0.02 -0.04 0.03 -0.06 -0.01 0.02 -0.05 -0.01 -0.01 -0.01 -0.03 0.04 -0.00 0.02 -0.01 -0.02 -0.07 -0.04 0.03 0.17 -0.03 -0.04 -0.03 -0.03 -0.09 -0.03 -0.02 0.01 -0.06 0.09 -0.02 -0.08 -0.06 0.06 0.04 -0.11 -0.02 -0.04 -0.03 -0.02 -0.09 -0.09 -0.01 -0.00 0.00 0.07 -0.01 0.06 0.08 -0.02 0.03 -0.02 0.13 -0.06 -0.04 -0.03 0.00 0.00 -0.06 -0.07 0.01 -0.01 -0.01 0.09 0.09 0.05 -0.15 -0.06 0.02 -0.10 -0.02 -0.08 0.16 -0.12 0.21 -0.16 -0.11 0.17 0.26 0.13 -0.20 -0.12 0.08 -0.27 -0.02 -0.13 -0.13 -0.00 0.03 0.04 0.09 -0.09 0.12 -0.15 -0.10 0.14 0.29 -0.07 0.20 0.12 0.07 -0.15 -0.08 0.18 -0.13 0.01 -0.06 -0.08 0.14 0.10 0.09 0.01 -0.00 -0.01 -0.02 -0.01 0.01 -0.02 -0.03 0.02 -0.03 -0.00 0.00 -0.02 0.05 -0.12 0.02 0.02 -0.02 0.01 -0.01 0.04 0.00 -0.05 0.06 0.02 0.02 -0.02 0.03 0.05 -0.08 -0.01 0.05 -0.13 0.01 -0.00 0.03 0.00 0.06 -0.13 0.00 -0.01 0.02 0.02 -0.00 0.03 0.00 -0.00 0.01 0.01 0.03 -0.04 -0.02 -0.07 0.22 0.01 -0.03 0.04 -0.02 -0.01 0.02 0.02 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.01 0.01 0.06 0.10 -0.09 0.03 0.04 -0.05 0.01 0.04 -0.12 -0.02 0.04 -0.12 0.14 0.28 -0.18 -0.12 -0.05 -0.33 0.02 -0.00 0.04 -0.00 -0.00 0.00 0.01 0.06 -0.09 -0.24 -0.30 0.31 0.16 0.02 0.47 -0.01 -0.04 0.15 0.02 -0.05 0.08 0.02 -0.00 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.03 -0.08 -0.01 0.01 -0.09 -0.07 0.05 -0.10 0.01 -0.02 0.31 0.04 -0.01 0.03 0.07 -0.12 0.01 0.01 0.02 0.01 -0.00 0.06 0.03 0.07 -0.11 0.07 0.09 -0.14 0.16 0.05 0.05 -0.01 -0.01 0.01 0.04 -0.11 0.08 -0.01 0.00 0.03 -0.03 -0.04 -0.03 -0.01 0.01 0.03 0.03 0.02 -0.02 -0.16 -0.02 -0.01 0.02 0.05 -0.06 -0.06 -0.01 0.02 -0.03 -0.04 -0.04 -0.02 -0.01 0.00 0.02 -0.02 0.09 -0.10 0.02 -0.05 0.06 0.19 -0.30 0.11 0.16 0.08 0.16 0.06 0.05 -0.03 -0.24 0.10 0.14 -0.18 0.14 -0.04 -0.06 -0.07 -0.00 0.02 0.05 0.03 0.02 -0.04 -0.05 0.10 -0.05 -0.33 0.08 -0.09 -0.27 -0.19 0.06 0.02 0.08 -0.11 -0.04 -0.06 -0.08 0.01 -0.06 0.18 0.08 0.03 0.02 -0.01 -0.05 0.02 -0.01 -0.08 0.03 -0.02 -0.03 0.00 -0.07 0.17 0.04 0.01 0.03 -0.06 0.03 -0.01 0.05 -0.04 -0.16 -0.03 0.03 0.06 -0.02 0.00 0.07 -0.01 -0.07 0.13 0.13 0.02 -0.06 -0.00 -0.03 0.20 0.08 0.02 -0.04 0.02 0.02 -0.12 -0.10 0.03 -0.02 0.01 -0.10 0.01 -0.03 0.04 0.22 -0.00 0.04 -0.07 -0.05 -0.00 -0.05 0.02 0.02 -0.12 -0.13 0.04 -0.05 -0.05 -0.12 -0.11 -0.01 0.04 0.05 -0.04 -0.01 0.00 0.04 0.01 0.13 0.21 -0.14 0.06 0.16 -0.01 0.18 0.07 -0.06 0.27 0.10 0.02 -0.16 -0.14 0.03 0.02 0.04 -0.14 0.07 -0.03 0.05 0.26 -0.00 0.06 0.15 -0.04 0.07 0.27 -0.03 0.10 -0.09 -0.05 0.01 -0.16 -0.20 -0.20 -0.16 0.00 -0.01 0.01 -0.05 0.05 0.20 -0.16 0.04 -0.14 0.05 0.05 -0.08 -0.05 0.03 -0.04 0.01 -0.03 -0.02 0.11 -0.02 0.02 0.06 -0.02 0.03 -0.07 -0.02 -0.00 0.08 -0.02 0.01 0.04 0.02 -0.02 -0.04 -0.01 0.03 0.04 0.01 -0.04 -0.03 0.03 0.12 0.19 -0.05 -0.09 -0.15 0.04 0.15 0.23 -0.04 0.00 0.05 -0.02 -0.06 0.03 -0.02 -0.00 0.03 0.04 0.04 0.04 -0.06 -0.12 -0.19 -0.00 0.02 0.03 -0.04 0.04 -0.06 -0.04 0.05 0.06 -0.02 0.04 -0.01 -0.01 -0.03 -0.08 0.06 0.02 -0.05 0.02 -0.02 -0.03 0.01 -0.07 -0.05 -0.08 -0.19 -0.29 0.07 0.22 0.35 -0.06 -0.00 0.09 -0.05 -0.09 0.04 -0.00 -0.03 0.07 -0.03 -0.07 0.02 -0.01 -0.02 0.06 -0.11 -0.23 -0.38 -0.04 0.07 -0.13 0.03 0.08 0.09 0.03 -0.09 0.03 0.04 0.10 -0.09 0.05 -0.02 0.03 0.15 -0.01 0.01 -0.04 -0.02 0.22 0.00 0.04 0.15 -0.04 0.02 -0.15 -0.01 0.05 0.16 0.03 0.10 0.05 0.10 0.05 -0.09 -0.02 -0.01 -0.01 0.04 -0.04 -0.03 -0.05 -0.08 -0.12 -0.02 -0.04 -0.06 -0.06 -0.12 -0.18 -0.12 0.03 0.11 -0.08 -0.05 0.06 -0.00 -0.02 0.06 0.01 -0.03 -0.04 -0.03 -0.07 -0.11 -0.04 -0.08 -0.12 -0.11 0.05 -0.12 -0.03 0.14 0.10 0.03 0.18 -0.04 0.01 0.06 -0.18 0.19 0.14 -0.12 0.02 -0.03 -0.02 0.08 -0.13 -0.05 -0.00 -0.02 -0.02 -0.07 -0.14 -0.22 -0.16 0.05 0.19 -0.09 -0.07 0.06 -0.12 0.07 0.10 -0.14 -0.14 0.09 0.05 -0.06 0.12 -0.02 -0.06 -0.09 -0.15 0.09 -0.27 0.10 0.22 -0.20 0.14 -0.03 -0.01 0.14 0.02 -0.05 0.19 -0.27 0.13 0.06 0.00 -0.03 -0.09 0.09 -0.14 -0.11 -0.09 0.09 -0.12 0.04 0.08 -0.10 0.02 -0.08 -0.11 0.04 -0.12 0.04 -0.02 0.04 -0.09 -0.09 0.10 0.02 -0.05 0.02 -0.11 -0.09 0.07 0.00 -0.05 0.16 -0.10 -0.04 0.06 -0.08 0.05 -0.06 -0.03 -0.02 -0.02 -0.12 0.08 -0.06 0.06 -0.10 0.04 0.05 0.00 0.16 -0.01 0.00 0.08 -0.09 0.02 0.08 -0.22 -0.00 -0.05 -0.11 0.11 -0.22 0.06 0.01 0.09 -0.01 -0.07 0.06 0.02 -0.09 0.01 0.02 -0.04 0.03 0.04 -0.07 0.19 -0.14 -0.04 0.01 -0.07 0.05 -0.09 -0.00 0.02 -0.03 -0.08 -0.00 -0.05 -0.06 -0.06 -0.01 -0.15 0.11 -0.10 0.10 0.04 0.21 -0.08 -0.02 0.18 -0.10 0.13 0.03 -0.01 0.10 -0.06 -0.00 0.08 -0.04 0.03 -0.09 0.05 -0.04 -0.01 0.03 0.11 -0.00 -0.14 0.01 0.03 0.12 0.13 -0.05 0.06 0.08 -0.04 0.03 0.16 -0.08 0.11 -0.03 0.01 -0.03 -0.03 0.03 0.13 -0.02 0.02 -0.01 -0.09 0.02 0.03 -0.09 -0.03 0.03 -0.14 -0.07 -0.09 0.16 -0.03 -0.08 0.03 0.00 0.00 0.11 -0.02 -0.06 -0.04 0.02 0.01 -0.13 -0.12 -0.12 -0.16 -0.08 -0.12 0.16 -0.07 0.06 0.33 -0.10 0.01 0.19 -0.15 0.30 -0.07 -0.01 -0.07 0.01 0.05 -0.04 -0.03 0.04 0.00 -0.02 0.02 -0.00 -0.09 -0.00 0.05 -0.13 -0.10 -0.11 0.19 -0.05 -0.12 -0.01 -0.02 0.02 0.08 -0.04 0.02 0.06 0.06 -0.04 0.10 0.01 -0.10 -0.12 -0.16 -0.18 0.17 -0.10 0.15 0.06 -0.03 0.03 0.00 -0.02 0.02 0.00 -0.06 0.03 -0.01 0.04 -0.02 -0.06 -0.11 0.11 0.00 0.22 -0.17 0.03 0.08 -0.02 -0.07 -0.03 0.06 -0.02 0.08 0.06 -0.02 -0.03 0.21 0.00 -0.06 -0.10 0.02 0.03 0.02 -0.00 -0.09 -0.05 0.04 -0.00 0.00 0.03 0.01 -0.01 0.04 -0.02 -0.05 -0.11 0.17 -0.06 0.02 -0.12 -0.02 0.01 0.12 -0.10 0.02 -0.00 0.01 0.03 -0.02 -0.07 0.04 -0.04 -0.06 -0.15 -0.01 0.11 0.07 -0.07 0.15 0.01 -0.02 0.29 -0.11 -0.12 -0.26 0.14 0.08 -0.15 -0.03 -0.08 -0.03 0.03 -0.12 -0.04 0.05 0.01 0.00 0.03 -0.02 -0.06 -0.15 0.24 -0.06 -0.05 -0.16 0.01 0.10 -0.16 0.03 0.05 -0.07 -0.08 0.08 0.15 -0.19 0.01 -0.03 -0.08 -0.23 -0.11 0.24 0.00 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 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.04 -0.08 0.00 -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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.03 0.02 -0.00 -0.01 0.02 0.06 -0.03 0.06 -0.10 0.02 0.06 0.07 0.10 -0.11 -0.07 0.03 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.47 -0.13 -0.23 -0.39 0.26 -0.18 -0.04 -0.18 0.57 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.08 -0.15 0.11 -0.04 0.24 -0.15 -0.02 0.18 -0.05 0.01 0.01 0.02 -0.02 0.02 -0.09 -0.03 0.03 -0.06 -0.06 -0.16 0.27 -0.05 0.01 0.03 -0.03 -0.03 0.02 -0.06 0.03 -0.13 -0.05 -0.08 0.10 0.02 -0.03 0.13 -0.03 -0.04 0.01 -0.05 0.05 0.03 0.15 -0.04 0.07 -0.02 -0.01 -0.14 -0.03 0.02 -0.04 0.02 -0.05 -0.03 -0.05 0.03 -0.03 -0.05 0.11 -0.01 0.15 -0.02 -0.05 0.09 -0.02 -0.13 -0.03 0.01 0.03 -0.12 0.07 -0.09 -0.07 0.04 -0.18 0.10 -0.02 0.29 -0.22 -0.22 0.17 0.03 -0.05 -0.03 -0.09 0.01 -0.02 0.20 -0.09 0.12 -0.08 -0.01 -0.22 -0.02 0.02 -0.06 0.11 -0.05 -0.08 -0.03 -0.07 -0.10 0.05 -0.03 0.05 -0.07 0.04 -0.05 0.21 -0.01 -0.05 -0.02 -0.00 0.06 0.00 -0.04 -0.00 -0.03 -0.01 -0.02 -0.02 0.12 -0.07 -0.01 -0.05 0.00 -0.13 0.01 0.03 0.00 0.01 -0.03 -0.00 -0.04 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.03 -0.01 -0.03 0.09 0.17 -0.01 -0.05 -0.01 -0.05 -0.02 0.21 0.03 -0.00 -0.03 -0.02 -0.02 0.01 -0.06 -0.03 0.01 0.06 0.08 0.01 0.00 -0.02 -0.15 0.12 0.03 0.00 0.00 -0.02 -0.04 -0.00 -0.03 0.03 -0.01 0.01 0.03 0.05 0.06 0.01 -0.01 0.01 0.09 -0.04 0.02 0.00 -0.09 0.20 0.15 -0.14 -0.16 0.27 -0.04 -0.10 0.21 -0.03 -0.01 0.23 -0.07 -0.05 0.02 -0.09 -0.05 0.01 0.09 0.11 0.01 0.00 -0.03 -0.20 0.27 0.07 -0.26 0.34 0.08 -0.35 -0.14 -0.03 0.00 0.01 -0.03 0.04 -0.02 -0.02 0.01 -0.02 0.04 -0.01 -0.05 -0.02 -0.05 -0.05 -0.01 -0.03 0.19 -0.12 -0.01 -0.08 -0.01 0.16 -0.04 0.10 0.03 0.03 -0.02 0.02 -0.04 0.04 0.02 -0.03 -0.01 0.01 0.00 0.02 0.02 0.00 0.05 -0.11 0.10 -0.08 -0.01 -0.08 -0.03 -0.16 0.04 -0.01 -0.05 -0.03 -0.04 0.01 -0.09 -0.05 0.02 0.10 0.15 0.00 0.02 -0.00 0.11 -0.04 0.01 0.04 0.01 -0.02 -0.07 -0.02 -0.06 0.04 -0.01 0.02 0.05 0.10 0.14 -0.01 -0.02 0.01 -0.07 -0.04 0.10 0.02 0.07 -0.05 -0.26 0.14 -0.20 0.01 0.32 -0.10 -0.24 0.11 0.04 -0.11 0.07 0.06 0.00 -0.14 -0.11 0.03 0.16 0.22 -0.01 0.04 0.00 0.09 -0.18 0.01 0.24 -0.19 0.03 0.27 0.17 0.02 0.06 0.01 -0.03 0.05 -0.04 -0.03 -0.03 -0.04 0.02 -0.06 0.03 -0.02 -0.01 -0.06 0.02 -0.00 0.05 -0.05 -0.01 -0.01 -0.02 -0.12 0.04 -0.12 0.11 0.12 0.07 0.06 0.02 0.04 0.08 -0.09 -0.04 0.05 0.06 0.03 -0.04 0.06 -0.06 -0.01 -0.13 0.13 0.03 -0.01 0.00 0.01 -0.11 -0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.01 0.04 0.07 -0.02 0.12 0.06 0.00 -0.11 -0.05 0.18 0.01 0.02 -0.01 -0.01 -0.03 -0.03 -0.02 0.02 -0.03 0.04 0.07 -0.05 -0.01 -0.01 0.02 0.15 -0.09 -0.04 0.02 -0.04 0.19 -0.08 0.36 -0.23 -0.36 0.20 0.12 -0.15 -0.06 -0.06 -0.07 -0.06 -0.05 -0.02 -0.04 0.03 0.03 0.11 -0.09 0.21 0.10 0.07 -0.08 -0.09 -0.05 -0.12 -0.11 0.00 -0.12 -0.01 0.29 -0.02 0.04 -0.03 -0.04 -0.02 -0.16 -0.06 -0.05 0.01 0.00 -0.00 -0.08 0.22 -0.12 -0.09 -0.00 0.12 0.03 -0.12 0.16 0.02 -0.03 0.07 0.09 0.07 0.08 0.09 -0.01 -0.23 0.08 -0.08 -0.06 0.01 0.03 -0.04 -0.14 0.02 0.01 0.01 0.03 -0.05 0.01 -0.11 -0.13 0.01 0.02 -0.01 -0.01 -0.02 0.00 -0.02 -0.07 -0.04 -0.04 -0.11 -0.14 -0.01 0.07 0.07 -0.01 0.02 0.01 0.16 -0.02 0.03 -0.06 0.03 0.09 0.03 0.05 0.16 -0.02 -0.03 -0.01 -0.03 -0.02 -0.03 -0.27 0.01 0.09 -0.18 0.03 -0.18 -0.07 -0.01 -0.16 0.11 0.13 -0.08 -0.03 0.03 0.01 0.04 0.00 0.01 -0.03 -0.05 -0.05 -0.05 -0.17 -0.21 -0.06 0.13 0.12 -0.03 0.01 0.02 0.00 0.04 0.04 -0.02 0.01 0.00 0.23 -0.05 0.07 0.10 0.18 0.36 -0.12 -0.06 -0.08 -0.03 0.06 -0.04 0.11 0.08 -0.04 0.08 -0.02 -0.03 -0.05 0.37 -0.17 0.02 -0.05 0.08 0.04 0.03 -0.03 0.01 -0.17 0.14 0.03 -0.05 -0.01 -0.01 -0.05 0.04 -0.15 -0.00 -0.01 0.01 0.03 -0.06 0.02 -0.12 0.00 0.02 0.04 -0.00 0.01 -0.02 -0.01 -0.03 -0.14 0.02 -0.06 -0.15 0.06 0.01 0.02 -0.02 -0.01 0.05 0.03 0.06 -0.00 -0.04 0.09 0.09 -0.06 -0.04 -0.15 0.20 -0.09 -0.12 0.15 -0.00 -0.04 0.01 -0.33 0.02 0.11 -0.21 0.01 -0.22 -0.07 -0.02 -0.18 0.12 0.14 -0.09 -0.03 0.06 0.02 0.05 0.03 0.02 -0.10 -0.09 -0.03 -0.02 -0.24 0.04 -0.00 0.04 -0.01 -0.04 0.05 0.04 -0.01 0.09 0.05 -0.04 0.02 0.01 0.07 0.00 -0.04 -0.04 -0.10 0.27 -0.03 -0.06 0.03 0.24 -0.02 -0.04 -0.10 0.06 -0.07 -0.06 0.17 -0.03 -0.05 0.03 -0.04 -0.01 0.04 -0.06 -0.03 -0.03 0.04 0.01 0.14 -0.17 -0.03 0.04 0.01 0.01 0.05 -0.05 0.13 -0.00 0.01 -0.00 -0.01 0.04 -0.02 0.06 0.02 -0.01 -0.03 0.00 0.02 -0.03 0.03 -0.09 0.05 0.09 -0.02 -0.18 0.18 -0.02 -0.01 0.02 0.01 -0.04 -0.02 -0.05 -0.00 0.04 -0.04 0.03 -0.03 -0.15 -0.20 0.07 -0.04 -0.26 0.11 -0.01 0.03 -0.01 0.27 -0.03 -0.08 0.17 -0.01 0.19 0.05 0.03 0.12 -0.07 -0.09 0.06 0.02 -0.04 -0.02 -0.03 -0.02 -0.01 -0.14 0.15 0.10 0.04 -0.21 0.26 -0.01 -0.03 0.03 0.03 -0.04 -0.03 0.01 -0.06 -0.03 0.03 -0.01 -0.01 -0.05 -0.01 0.05 -0.34 -0.24 0.05 0.02 0.06 -0.04 -0.02 -0.00 -0.02 0.02 0.05 -0.03 -0.01 -0.04 0.03 0.01 0.04 0.03 -0.00 0.05 -0.07 -0.04 -0.01 -0.00 0.00 0.00 0.05 -0.05 0.05 0.03 0.01 0.01 0.03 0.23 -0.02 0.05 -0.00 -0.00 0.04 -0.02 -0.07 -0.09 -0.02 -0.02 0.00 -0.02 -0.03 -0.04 -0.03 -0.13 -0.17 -0.03 -0.05 -0.06 -0.03 0.01 -0.01 0.01 -0.03 -0.01 -0.07 0.03 0.01 0.00 0.01 0.01 0.04 0.05 0.12 0.02 0.06 0.11 -0.03 0.04 0.02 0.49 -0.07 -0.12 0.31 -0.03 0.37 0.06 0.05 0.14 -0.08 -0.08 0.07 0.02 -0.04 -0.02 -0.04 -0.02 -0.01 -0.06 -0.21 -0.29 -0.05 -0.11 -0.16 -0.02 0.01 -0.03 0.03 -0.04 -0.02 0.02 -0.06 -0.03 0.03 -0.00 -0.00 -0.06 0.04 -0.03 0.08 0.12 0.23 -0.00 0.05 0.03 -0.11 0.05 0.02 0.01 0.03 -0.03 -0.01 0.02 -0.00 -0.01 0.03 0.01 0.05 -0.02 -0.05 -0.02 0.04 0.05 0.08 -0.14 -0.15 -0.07 0.04 0.01 0.01 -0.04 -0.07 0.14 -0.09 -0.02 -0.01 -0.00 -0.00 0.08 -0.14 -0.03 -0.01 0.03 0.02 0.03 -0.04 -0.03 0.13 -0.02 0.21 0.06 0.06 0.08 -0.09 0.07 0.05 -0.00 0.05 0.01 -0.03 0.05 0.05 -0.00 -0.00 -0.00 0.07 -0.13 -0.05 -0.03 -0.07 -0.13 -0.10 0.06 0.00 0.30 -0.20 -0.13 0.22 -0.05 0.21 -0.00 0.02 0.03 -0.03 -0.02 0.00 -0.02 0.05 0.02 -0.01 0.04 0.02 0.17 0.11 0.40 0.13 0.16 0.29 -0.12 0.11 0.07 -0.01 0.06 0.02 -0.01 0.05 0.01 -0.01 0.04 0.00 0.01 0.04 0.04 0.16 -0.13 -0.09 -0.12 0.07 -0.03 0.09 -0.05 0.00 0.20 0.04 -0.09 -0.14 -0.13 0.00 0.04 0.13 0.21 0.00 0.01 -0.00 0.02 0.02 0.01 -0.09 0.00 0.09 0.06 -0.04 -0.01 -0.06 0.00 0.03 0.02 0.02 0.01 0.00 0.01 0.01 -0.15 -0.06 -0.16 -0.00 -0.01 -0.00 -0.17 -0.15 -0.25 -0.05 0.12 0.09 -0.05 0.11 0.12 0.05 0.02 -0.00 0.00 -0.01 -0.00 0.08 -0.01 -0.01 -0.04 -0.04 -0.07 -0.07 0.03 -0.10 -0.01 0.03 -0.02 0.04 -0.03 0.00 0.07 -0.01 -0.02 0.04 0.04 0.08 0.01 0.02 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.04 0.26 0.37 -0.01 0.35 0.41 0.05 0.03 -0.02 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.12 -0.01 -0.02 -0.11 0.03 -0.10 0.01 -0.05 0.01 -0.09 0.05 -0.01 -0.08 -0.03 -0.11 -0.11 0.05 0.12 0.11 0.01 0.05 -0.10 0.17 0.10 -0.05 -0.08 -0.06 0.10 0.02 0.07 -0.05 0.03 0.01 0.07 0.06 0.05 -0.09 0.14 0.05 0.07 0.10 0.03 0.12 -0.03 -0.07 0.01 -0.09 -0.05 0.11 -0.06 -0.12 0.08 0.02 0.03 0.12 -0.03 0.04 0.01 -0.11 -0.07 0.02 -0.16 -0.06 -0.13 -0.03 -0.05 0.05 -0.02 -0.04 0.02 -0.08 0.01 -0.00 -0.04 0.03 0.04 -0.02 0.00 -0.20 0.24 0.13 -0.17 0.01 -0.09 0.02 0.09 -0.04 0.12 0.16 0.01 0.05 -0.16 -0.07 0.04 -0.16 -0.06 0.05 0.14 0.09 0.21 -0.04 0.17 0.06 -0.17 -0.11 0.05 -0.23 -0.08 0.05 -0.21 -0.06 0.09 -0.08 -0.01 -0.23 -0.01 -0.05 0.00 -0.09 -0.00 0.12 0.00 0.05 0.01 -0.02 0.02 0.12 0.08 0.09 0.11 -0.05 -0.16 -0.17 0.02 -0.02 -0.10 0.21 0.12 -0.01 -0.03 0.01 0.02 0.05 -0.14 0.01 -0.01 -0.01 -0.01 0.09 -0.11 -0.01 0.09 0.05 0.09 0.15 0.03 -0.06 -0.11 0.06 0.01 -0.10 -0.05 -0.11 -0.01 0.10 0.01 -0.12 0.09 -0.09 0.05 -0.01 0.02 -0.06 0.04 0.02 -0.19 -0.06 -0.02 -0.05 0.03 -0.09 0.01 0.05 0.08 -0.01 0.00 0.01 0.02 -0.08 0.04 -0.00 -0.04 0.04 0.00 0.00 -0.02 -0.01 0.14 0.01 0.13 -0.07 0.18 0.23 0.01 0.05 -0.19 -0.09 0.05 -0.19 -0.07 0.07 -0.20 0.12 -0.15 0.14 -0.03 0.04 -0.10 0.07 0.06 -0.28 -0.09 0.06 -0.25 -0.07 0.11 -0.08 -0.01 -0.03 -0.08 0.09 0.20 0.02 0.01 0.06 0.03 -0.08 -0.04 0.01 -0.01 0.16 -0.00 -0.06 -0.12 -0.01 -0.10 -0.05 0.07 0.16 0.03 -0.09 -0.06 -0.01 -0.03 -0.03 0.10 0.15 -0.13 -0.04 0.02 0.00 0.07 0.03 0.05 -0.05 0.03 0.01 -0.04 -0.08 -0.01 0.09 0.06 0.21 -0.00 0.03 0.02 0.01 -0.04 0.02 0.04 -0.08 0.05 0.01 -0.04 -0.07 -0.02 -0.05 -0.01 -0.01 0.06 0.02 -0.07 -0.01 -0.00 -0.08 -0.06 -0.05 0.05 -0.10 -0.05 0.06 0.10 0.17 -0.00 0.01 -0.01 -0.17 0.20 0.11 -0.09 0.05 -0.20 0.02 -0.07 0.06 -0.11 -0.15 0.01 -0.02 0.06 0.03 -0.03 0.08 0.03 -0.00 -0.24 -0.17 -0.05 -0.20 -0.32 -0.01 -0.08 0.01 -0.02 0.10 0.04 -0.03 0.09 0.03 -0.04 0.02 -0.00 -0.13 -0.01 0.02 0.04 -0.27 -0.35 0.04 0.02 0.01 -0.01 0.01 0.00 0.00 0.09 0.07 0.08 -0.02 -0.06 -0.10 -0.06 -0.01 0.05 -0.06 -0.10 -0.02 -0.04 -0.01 0.08 0.11 -0.01 -0.01 0.01 0.00 0.02 -0.00 0.24 -0.02 0.12 0.07 -0.04 -0.07 0.00 0.01 -0.09 -0.14 -0.01 0.02 0.03 0.01 -0.03 -0.04 0.01 -0.02 -0.01 0.04 0.03 0.06 0.03 -0.03 -0.11 -0.01 0.05 0.02 -0.05 -0.00 -0.08 -0.04 0.02 0.06 0.02 0.01 0.06 -0.03 -0.08 -0.11 0.03 -0.04 0.04 -0.10 0.40 0.16 -0.06 0.18 -0.14 0.06 -0.02 0.14 -0.16 -0.19 0.04 -0.02 0.05 0.03 -0.04 0.07 0.03 0.05 0.12 0.18 0.11 0.15 0.28 0.06 -0.04 -0.19 -0.02 0.09 0.03 -0.02 0.06 0.01 -0.03 0.02 -0.01 -0.11 0.05 -0.16 0.08 0.15 0.28 0.07 -0.06 0.13 -0.00 -0.02 0.01 -0.09 -0.13 -0.14 0.03 0.08 0.20 0.15 0.13 -0.13 0.04 -0.03 -0.07 -0.02 0.02 -0.04 -0.05 0.17 -0.15 0.05 -0.03 -0.01 -0.09 0.06 0.08 -0.01 0.11 0.08 -0.02 -0.04 -0.00 -0.17 -0.13 0.11 -0.01 0.01 0.01 -0.13 -0.09 0.09 -0.04 -0.18 0.11 -0.11 0.08 0.00 0.05 -0.04 0.02 -0.00 0.02 0.01 0.01 -0.05 -0.00 0.12 -0.05 -0.01 0.11 0.03 -0.02 0.03 0.06 -0.09 0.07 -0.02 -0.02 0.04 0.20 0.06 0.02 0.21 0.07 0.05 0.00 0.10 -0.10 -0.12 0.03 -0.02 0.02 0.02 -0.02 0.04 0.02 0.09 -0.35 0.17 -0.21 0.24 -0.01 0.07 -0.12 0.07 -0.01 0.04 0.01 -0.01 0.03 0.01 -0.01 0.01 -0.00 0.02 -0.08 0.06 0.30 0.07 -0.02 0.06 -0.02 -0.03 0.01 -0.01 -0.01 -0.07 0.08 0.04 0.11 -0.02 0.07 -0.01 -0.03 -0.07 0.01 0.04 -0.01 -0.02 -0.07 0.15 -0.01 -0.04 -0.07 0.01 -0.00 -0.01 -0.04 -0.05 0.06 -0.00 0.01 0.00 0.02 0.04 0.01 -0.02 -0.03 -0.01 -0.00 -0.01 -0.00 -0.05 -0.09 -0.12 0.00 0.05 0.13 -0.04 -0.04 -0.10 0.02 0.07 -0.12 0.00 -0.02 -0.01 0.02 0.04 -0.07 0.02 0.03 0.05 -0.04 -0.07 -0.14 0.06 0.16 0.23 -0.01 -0.04 0.08 0.02 0.03 -0.01 0.01 0.04 0.02 0.02 0.05 0.02 0.01 0.04 0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.00 0.01 0.04 0.12 -0.08 -0.11 -0.24 0.04 0.19 -0.35 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.02 0.00 0.00 0.04 0.14 -0.28 -0.11 -0.28 -0.48 -0.03 -0.08 0.14 0.01 -0.00 0.01 0.06 -0.10 -0.05 -0.10 0.02 -0.05 0.04 0.04 0.05 0.00 0.06 -0.01 -0.02 -0.10 0.22 -0.01 -0.07 -0.09 0.01 -0.00 -0.02 -0.04 -0.09 0.06 0.00 -0.00 -0.01 0.03 0.06 0.02 0.00 0.03 0.06 -0.00 -0.01 -0.01 0.03 0.10 0.16 -0.03 -0.03 -0.04 -0.01 0.03 0.03 0.02 0.11 -0.18 0.00 -0.03 -0.01 0.03 0.06 -0.10 -0.01 -0.03 -0.05 0.01 0.05 0.06 -0.04 -0.06 -0.12 -0.02 -0.06 0.12 0.03 0.01 -0.03 0.01 0.01 0.01 0.02 0.07 0.01 0.04 0.07 0.02 0.01 -0.04 -0.01 0.01 -0.04 -0.01 -0.05 -0.10 -0.14 -0.03 -0.00 -0.04 0.05 0.29 -0.51 0.01 -0.05 -0.02 0.02 -0.05 -0.01 0.03 0.00 0.01 0.07 0.21 -0.41 0.04 0.11 0.15 -0.05 -0.11 0.20 0.01 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.07 0.02 0.01 0.02 -0.03 -0.13 0.25 0.02 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 0.02 -0.03 -0.00 -0.05 -0.02 0.02 0.04 0.01 -0.01 -0.01 -0.04 0.07 0.00 0.00 0.00 0.02 0.09 -0.18 0.00 -0.02 0.01 -0.03 0.03 -0.00 -0.01 0.01 -0.01 0.02 0.09 -0.18 -0.01 -0.02 -0.00 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.02 0.04 0.03 0.00 -0.01 -0.03 0.06 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.04 0.30 -0.59 0.00 0.04 0.00 0.06 0.27 -0.54 -0.07 0.01 0.01 -0.02 0.01 0.10 -0.06 -0.07 -0.03 0.09 -0.03 -0.02 0.01 -0.01 -0.01 -0.03 -0.00 0.05 -0.12 0.09 -0.05 0.04 -0.06 0.06 -0.11 0.05 -0.03 -0.02 0.04 0.02 -0.00 -0.01 -0.00 -0.05 0.13 -0.07 -0.00 0.00 0.00 -0.12 0.11 -0.04 0.37 0.11 -0.14 -0.24 -0.11 0.12 0.04 0.01 0.02 -0.00 0.00 0.00 0.04 0.00 -0.07 -0.00 0.09 -0.05 0.24 -0.20 0.05 0.08 -0.12 0.06 0.05 0.00 -0.05 0.06 -0.05 -0.04 0.04 0.13 0.13 0.01 -0.00 0.02 -0.02 -0.03 0.00 -0.01 0.01 0.01 -0.00 0.02 0.01 0.38 0.08 -0.15 -0.24 -0.13 0.12 0.07 -0.00 -0.03 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.09 0.07 -0.21 0.06 -0.22 0.08 0.03 0.04 -0.15 0.03 -0.01 0.00 0.00 -0.02 0.06 -0.07 -0.04 -0.04 0.08 -0.01 -0.00 0.04 0.08 -0.08 0.02 0.10 -0.18 0.02 -0.22 -0.16 -0.01 -0.04 0.05 -0.10 -0.22 0.30 0.01 0.08 0.08 0.05 0.10 0.04 0.03 0.00 -0.03 -0.02 -0.01 0.00 0.01 0.14 0.06 -0.02 0.05 0.03 -0.05 0.01 -0.05 -0.00 -0.04 0.08 -0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 0.06 -0.05 -0.07 -0.02 -0.02 -0.05 0.05 0.05 0.01 0.04 -0.09 0.07 0.30 0.06 0.04 0.17 0.06 0.09 0.17 0.13 -0.03 0.04 0.06 -0.00 -0.05 -0.01 0.01 -0.04 0.00 -0.08 0.08 -0.05 -0.07 -0.13 -0.21 -0.04 -0.21 0.42 0.02 -0.07 -0.03 0.02 -0.08 -0.02 0.05 0.03 0.01 0.01 -0.07 0.14 -0.12 -0.09 -0.14 0.00 0.05 -0.12 0.09 -0.05 0.01 -0.07 0.03 0.19 -0.11 -0.13 -0.03 0.27 -0.02 -0.09 -0.03 -0.03 0.04 0.05 -0.07 0.04 0.21 0.05 0.02 -0.07 0.05 0.01 0.24 0.05 -0.09 0.02 -0.05 -0.04 -0.02 -0.05 -0.02 0.10 -0.07 0.05 0.01 0.00 -0.00 -0.14 0.14 -0.14 -0.08 -0.14 0.07 -0.20 0.17 -0.02 -0.06 -0.03 -0.04 0.00 0.01 0.00 -0.06 0.04 0.00 -0.02 0.20 -0.10 -0.05 -0.08 0.08 -0.19 0.10 -0.04 -0.06 0.02 0.02 -0.17 0.07 0.10 -0.10 -0.22 -0.27 -0.04 -0.08 -0.06 0.01 -0.02 -0.03 0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.15 -0.01 0.08 -0.14 0.19 0.09 -0.09 0.07 -0.12 -0.01 0.04 0.01 -0.01 0.03 0.00 -0.02 -0.01 -0.01 -0.14 0.08 -0.05 0.15 -0.03 0.11 -0.01 0.05 0.03 0.00 0.01 -0.00 -0.01 0.02 0.07 -0.09 -0.02 -0.08 0.07 -0.01 -0.01 0.02 -0.05 0.00 -0.07 0.02 0.03 -0.04 -0.07 0.04 0.04 -0.02 -0.03 -0.13 0.20 -0.11 -0.02 0.15 0.09 -0.03 -0.08 -0.03 -0.01 -0.10 -0.09 -0.00 0.00 -0.00 0.11 0.08 0.11 -0.05 -0.03 0.10 0.13 -0.00 -0.07 0.05 -0.04 0.04 0.00 0.02 0.01 -0.01 -0.05 -0.03 -0.01 0.05 -0.03 -0.04 -0.03 -0.02 -0.00 0.03 0.04 0.07 -0.05 0.02 0.19 -0.11 -0.07 0.11 0.31 0.38 0.04 -0.08 0.05 -0.11 -0.11 0.01 -0.08 0.01 0.04 0.02 0.07 0.07 -0.05 0.02 0.14 0.14 -0.17 -0.22 0.17 0.08 -0.39 -0.03 0.02 0.02 -0.01 0.07 0.04 -0.04 -0.03 -0.00 0.04 -0.09 0.03 0.01 -0.05 -0.07 0.08 0.04 -0.17 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 0.01 0.01 -0.01 0.02 -0.02 0.03 -0.02 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.02 0.00 0.01 -0.01 -0.01 0.01 0.02 0.00 -0.01 0.02 0.06 -0.12 0.00 0.00 0.00 -0.00 -0.03 0.04 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.05 0.02 -0.03 -0.02 0.01 0.03 0.04 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.07 -0.38 0.73 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.03 0.11 -0.25 0.01 -0.01 -0.01 -0.04 -0.20 0.39 -0.02 0.01 -0.00 -0.04 0.11 0.10 -0.04 -0.04 -0.04 0.07 -0.01 -0.03 0.01 0.01 -0.02 -0.03 0.02 -0.00 -0.10 0.00 -0.06 0.03 -0.02 -0.01 -0.11 -0.05 0.03 -0.03 -0.01 0.00 0.02 0.04 0.00 0.02 0.12 0.24 -0.00 0.01 -0.02 0.02 -0.16 -0.21 -0.06 -0.08 0.00 0.16 0.00 0.02 0.02 0.02 0.02 -0.00 -0.01 -0.01 0.02 -0.01 -0.01 -0.00 0.04 -0.02 0.02 0.06 0.09 0.02 -0.08 -0.08 0.02 -0.01 0.00 0.06 -0.07 -0.06 0.03 0.07 0.11 0.10 0.02 0.07 -0.08 0.03 0.05 -0.14 -0.09 0.04 0.13 -0.00 0.11 -0.13 -0.41 -0.41 0.28 0.14 0.32 0.05 0.03 -0.06 -0.03 -0.11 -0.00 0.04 0.03 0.06 0.02 0.01 0.04 0.06 -0.03 0.03 0.02 -0.05 -0.10 -0.01 -0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.02 0.03 -0.01 0.00 0.01 -0.01 -0.02 0.07 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.02 -0.00 -0.28 0.11 -0.17 0.32 0.00 -0.14 0.46 0.22 -0.16 -0.41 -0.02 -0.35 -0.00 -0.02 0.00 0.03 -0.00 0.01 0.01 -0.00 -0.00 0.12 0.26 -0.02 -0.09 -0.17 -0.20 0.01 0.04 -0.10 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.00 -0.02 0.06 0.08 -0.10 -0.02 -0.09 0.10 0.02 -0.04 -0.02 0.03 -0.00 0.03 -0.01 -0.03 -0.08 0.19 0.03 0.01 0.01 0.01 0.03 -0.12 0.08 0.02 -0.15 -0.09 0.03 0.07 0.02 -0.12 -0.09 -0.07 0.00 0.01 -0.02 0.06 -0.04 0.14 -0.05 -0.06 0.03 0.10 -0.08 -0.00 -0.02 0.02 0.01 -0.00 -0.01 -0.01 0.04 0.03 0.01 0.00 0.02 -0.01 0.02 0.00 -0.11 0.13 -0.02 0.06 -0.03 0.02 0.01 -0.13 -0.03 0.01 -0.07 -0.27 -0.27 0.05 0.02 0.01 0.00 0.09 0.04 -0.08 -0.08 0.02 0.12 -0.05 0.06 0.18 0.13 0.55 0.05 -0.11 -0.13 -0.06 0.07 0.02 -0.01 -0.11 -0.01 0.04 0.00 0.04 0.03 0.02 0.04 0.01 0.00 0.07 0.12 0.21 0.22 -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 0.01 -0.01 -0.02 0.05 -0.00 -0.00 0.00 -0.01 -0.02 0.05 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 0.02 0.08 -0.16 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.06 0.11 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.05 -0.41 0.82 -0.00 -0.01 -0.01 -0.02 -0.13 0.28 -0.02 0.01 0.00 -0.01 0.03 0.03 -0.03 -0.00 -0.03 0.04 0.02 -0.03 -0.01 0.00 0.02 0.03 -0.01 -0.00 0.06 -0.04 0.01 -0.02 0.01 0.00 0.07 0.01 -0.01 0.03 0.03 0.02 -0.02 -0.03 -0.01 -0.05 -0.07 -0.07 0.01 -0.00 0.00 -0.03 -0.05 0.07 0.00 0.09 0.06 -0.05 -0.09 0.07 -0.02 -0.02 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.18 0.00 0.09 -0.08 -0.04 -0.02 0.00 -0.00 -0.03 0.11 0.07 -0.02 -0.02 -0.09 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.02 -0.00 -0.08 -0.36 -0.49 -0.13 -0.01 0.02 -0.04 0.01 0.00 -0.01 0.03 0.01 -0.01 0.03 0.00 -0.03 -0.04 -0.02 -0.04 0.03 -0.01 -0.26 -0.20 -0.58 0.01 0.02 0.01 0.02 -0.01 0.00 0.01 -0.03 -0.02 0.02 0.00 0.02 -0.03 -0.01 0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.08 0.14 0.05 0.03 -0.00 0.00 -0.04 -0.03 0.05 -0.01 -0.09 -0.06 0.03 0.03 0.02 -0.02 -0.06 -0.14 -0.01 0.00 -0.01 0.04 0.07 -0.00 0.04 0.00 0.11 0.06 0.08 -0.07 -0.00 0.02 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.00 -0.01 0.02 -0.00 0.04 -0.09 0.16 -0.11 0.03 -0.04 0.00 0.01 0.01 -0.04 -0.10 -0.04 -0.01 -0.11 -0.07 -0.01 0.02 -0.03 0.07 0.05 -0.00 -0.00 -0.07 -0.02 0.01 -0.02 0.00 -0.15 -0.29 -0.45 0.12 -0.02 -0.09 0.01 0.00 0.02 0.01 -0.08 -0.02 0.03 -0.01 0.02 0.04 0.06 0.05 0.02 -0.02 0.01 -0.00 -0.46 -0.47 -0.03 0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.09 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.07 -0.14 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.04 0.21 -0.41 0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.02 0.04 0.01 0.01 0.08 -0.16 -0.00 -0.01 -0.01 -0.09 -0.37 0.75 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.05 0.01 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.00 -0.00 0.01 0.03 -0.03 -0.04 -0.02 0.04 0.18 -0.00 0.02 0.01 -0.01 0.00 -0.14 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.01 -0.07 0.10 0.03 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.00 -0.04 0.02 -0.03 -0.02 0.07 0.19 -0.03 0.01 0.18 -0.10 -0.00 -0.04 -0.20 -0.08 -0.08 -0.16 -0.07 0.00 0.00 -0.00 -0.02 0.01 0.01 -0.00 -0.02 0.04 0.14 -0.24 -0.11 0.15 -0.25 -0.02 0.34 0.61 0.26 -0.00 -0.01 0.03 -0.02 0.03 -0.00 0.03 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.03 0.05 0.02 0.07 -0.07 -0.00 -0.00 -0.00 0.01 0.00 0.02 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 -0.04 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.03 0.05 -0.04 -0.06 0.01 0.34 -0.03 0.20 -0.37 0.00 0.12 -0.07 0.35 0.09 0.09 -0.32 -0.12 -0.00 -0.00 -0.01 -0.00 -0.02 -0.03 -0.01 -0.01 0.01 0.14 0.38 0.01 -0.12 -0.31 -0.27 0.01 0.05 -0.21 -0.01 -0.00 0.02 -0.01 -0.02 -0.03 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.03 0.05 0.01 0.01 0.02 -0.04 -0.09 -0.14 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.02 -0.00 -0.01 -0.01 0.01 0.03 0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.01 -0.00 0.02 0.00 0.00 -0.01 -0.01 -0.02 -0.06 -0.10 0.21 0.49 0.81 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.04 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.13 -0.07 0.00 -0.03 -0.01 0.42 0.07 0.08 0.01 0.01 -0.02 0.01 0.04 0.03 0.02 -0.02 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.25 -0.03 -0.05 -0.01 0.02 0.00 0.08 -0.17 -0.08 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.16 0.28 0.13 -0.02 0.08 0.05 -0.01 0.03 -0.02 0.01 -0.02 -0.01 0.03 -0.04 -0.01 -0.00 -0.04 -0.01 -0.02 0.00 -0.00 0.01 0.02 0.02 -0.01 -0.01 -0.01 -0.03 -0.32 -0.15 0.01 -0.04 -0.01 0.02 -0.01 0.01 0.04 0.08 0.04 -0.32 -0.11 -0.06 -0.01 0.04 0.03 -0.49 0.16 -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 0.10 0.21 0.01 -0.01 -0.02 -0.06 -0.01 -0.04 -0.02 0.00 0.00 -0.02 -0.09 0.04 0.15 0.15 -0.14 -0.01 -0.23 -0.11 -0.04 0.02 -0.00 -0.04 -0.05 -0.05 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.04 0.02 -0.02 -0.00 -0.00 0.00 -0.03 0.09 0.07 0.03 0.03 0.03 0.01 -0.00 -0.00 0.01 -0.05 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.03 0.25 -0.03 0.09 0.07 -0.23 0.14 -0.45 -0.11 -0.10 -0.08 -0.02 -0.18 0.05 0.03 0.06 -0.26 -0.08 -0.01 -0.05 -0.05 0.05 -0.01 -0.03 -0.03 0.04 0.00 0.14 0.18 -0.01 0.00 -0.18 -0.11 0.15 0.34 0.03 0.07 0.05 -0.02 0.05 0.00 0.09 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 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 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.06 0.10 0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.03 -0.06 -0.10 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.14 -0.37 -0.56 -0.03 -0.07 -0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.15 0.36 0.57 0.00 0.00 0.00 0.00 -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 0.07 -0.12 0.07 0.00 0.14 0.01 -0.00 0.05 -0.06 -0.02 -0.04 0.09 0.16 0.01 -0.08 -0.21 -0.00 0.01 0.00 0.08 -0.03 0.01 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.08 -0.03 0.04 0.12 0.21 0.12 -0.01 0.00 0.02 -0.21 -0.20 -0.12 -0.01 -0.00 0.00 -0.01 0.07 -0.04 0.02 -0.00 -0.00 0.10 0.02 0.02 0.07 -0.35 -0.28 0.06 -0.14 0.04 0.03 -0.17 -0.08 -0.03 0.12 0.04 -0.08 0.06 0.03 0.10 -0.14 -0.01 -0.02 0.02 -0.00 -0.10 -0.01 0.04 0.25 0.08 0.06 0.05 0.09 -0.00 -0.02 -0.09 -0.07 0.03 0.06 -0.04 -0.26 -0.22 -0.12 -0.02 0.07 -0.04 -0.24 -0.14 -0.08 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.03 -0.04 -0.01 -0.03 -0.00 -0.05 -0.04 -0.00 0.02 -0.01 -0.01 0.03 -0.03 -0.10 0.10 -0.01 0.14 -0.02 -0.01 -0.01 -0.04 0.01 0.00 0.00 -0.03 0.00 -0.00 -0.02 0.01 0.02 0.02 -0.02 0.04 0.02 -0.02 0.06 0.15 0.08 0.01 0.03 -0.00 -0.08 -0.06 -0.04 -0.00 -0.02 0.01 -0.00 -0.04 0.02 -0.02 0.01 0.00 0.03 -0.03 -0.01 -0.26 0.37 0.42 -0.09 -0.11 -0.45 -0.02 0.10 0.06 -0.01 -0.08 -0.03 0.06 -0.09 -0.03 -0.04 -0.00 -0.02 0.02 0.02 -0.02 0.04 0.02 -0.02 -0.04 0.28 0.14 -0.02 -0.03 0.01 0.03 0.08 0.05 -0.00 -0.00 0.03 -0.27 -0.02 -0.05 -0.02 -0.03 0.03 -0.18 -0.12 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.04 0.02 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.05 0.04 -0.02 0.09 -0.05 0.00 -0.01 0.00 0.00 0.00 0.29 0.10 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 0.02 0.01 -0.12 -0.20 -0.09 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.09 0.04 0.03 0.07 -0.12 0.14 -0.21 -0.06 0.16 -0.13 -0.04 -0.06 0.43 0.15 -0.04 0.40 0.13 -0.00 -0.00 -0.02 0.01 0.01 -0.01 -0.03 0.06 0.03 -0.05 -0.35 -0.14 -0.04 -0.35 -0.12 -0.00 -0.06 -0.02 -0.04 0.00 -0.01 -0.00 -0.00 0.02 -0.02 -0.02 -0.01 -0.02 0.01 -0.00 0.01 -0.07 -0.02 0.04 -0.02 0.06 -0.12 -0.08 0.09 -0.01 0.01 -0.01 -0.04 0.00 -0.00 -0.06 0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.02 -0.04 0.06 -0.01 0.05 -0.00 -0.01 -0.01 0.04 0.01 -0.03 0.00 0.01 0.01 0.04 0.25 -0.16 -0.16 -0.16 0.14 -0.07 -0.11 0.08 0.03 0.03 0.02 -0.00 -0.00 -0.01 0.02 0.01 0.01 0.11 0.25 -0.19 0.05 0.11 -0.08 0.17 -0.08 0.01 -0.00 -0.01 -0.01 -0.13 0.15 0.19 -0.03 -0.03 -0.24 0.01 0.02 0.02 -0.00 -0.04 -0.01 0.02 -0.01 -0.00 -0.01 0.02 -0.00 -0.04 -0.30 0.22 0.11 -0.32 0.17 0.11 -0.06 -0.02 -0.01 -0.03 -0.01 0.01 -0.00 0.01 0.00 0.00 0.01 0.04 0.01 -0.01 0.32 0.10 -0.17 -0.10 -0.05 -0.04 0.00 -0.00 0.00 0.04 -0.19 -0.16 -0.15 -0.03 -0.18 -0.01 -0.03 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.03 -0.07 -0.12 0.00 0.01 0.01 0.01 0.03 0.05 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.22 0.44 0.72 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.01 -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 -0.01 -0.03 -0.05 -0.07 -0.16 -0.25 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.03 0.04 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.07 -0.04 -0.01 -0.00 0.01 0.00 0.07 0.06 0.04 0.00 -0.02 0.00 -0.05 0.04 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.05 0.01 -0.00 0.01 0.00 0.00 -0.06 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.08 -0.04 0.12 -0.08 -0.14 0.03 0.08 0.25 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.03 0.02 0.02 -0.03 0.01 -0.55 0.61 0.25 -0.00 0.03 0.01 -0.01 0.01 -0.00 -0.01 -0.02 -0.01 -0.29 0.02 0.01 0.04 0.00 -0.01 0.17 -0.03 0.00 0.03 -0.02 0.00 -0.09 0.12 0.08 -0.15 0.02 -0.10 -0.16 -0.03 0.07 -0.01 -0.02 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.05 0.01 -0.00 0.00 -0.00 -0.00 0.07 -0.08 0.03 0.06 0.01 -0.02 -0.10 -0.02 0.04 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.70 -0.20 -0.09 0.04 0.02 -0.02 -0.24 0.13 -0.02 -0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.02 -0.03 -0.00 -0.00 -0.01 -0.00 0.02 0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.12 -0.07 0.01 -0.02 -0.14 0.09 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.01 -0.00 0.41 0.03 -0.14 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 0.19 0.37 -0.03 0.00 0.00 -0.00 0.02 0.04 0.02 -0.00 -0.01 -0.00 0.01 -0.02 0.02 -0.21 -0.21 0.15 -0.01 -0.29 -0.18 0.03 -0.01 -0.01 -0.02 0.04 0.04 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.02 0.02 0.01 0.02 0.01 -0.03 -0.01 -0.03 -0.02 -0.02 -0.01 0.01 -0.01 0.01 -0.00 0.03 -0.01 -0.03 0.01 -0.00 0.01 0.01 0.01 0.01 -0.36 -0.04 -0.10 -0.12 0.31 0.05 0.11 0.12 0.03 -0.34 -0.18 -0.04 0.15 0.05 -0.18 0.22 0.00 0.01 -0.02 0.00 0.00 -0.06 0.03 0.04 -0.01 -0.00 -0.04 -0.12 -0.03 0.02 0.02 0.04 0.02 0.05 0.06 -0.03 -0.03 0.00 0.06 0.03 -0.04 -0.04 -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 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.07 -0.11 -0.06 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.06 0.02 0.00 -0.01 0.00 -0.00 0.01 -0.09 -0.04 0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.08 0.17 0.09 -0.03 0.02 0.04 -0.02 -0.01 -0.07 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.22 0.22 0.08 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.02 0.01 0.19 -0.13 -0.06 -0.01 -0.01 0.01 0.68 0.44 0.30 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.03 -0.02 -0.00 -0.03 0.01 -0.00 0.10 -0.02 0.01 -0.02 0.02 -0.01 -0.12 -0.01 -0.02 -0.03 0.00 0.00 -0.08 0.01 0.02 0.00 0.08 -0.05 0.02 0.02 0.01 0.07 -0.01 0.01 -0.01 -0.01 -0.01 0.10 -0.01 -0.02 0.00 -0.11 0.07 0.19 -0.05 -0.02 -0.01 0.03 0.01 0.05 -0.00 -0.05 -0.01 -0.01 0.11 0.09 -0.00 0.00 0.10 0.02 0.02 -0.19 0.15 0.03 -0.15 0.12 0.04 -0.31 0.25 -0.11 -0.28 0.44 -0.19 0.09 -0.06 -0.02 -0.08 0.19 0.10 -0.08 0.20 0.02 -0.12 -0.24 -0.11 -0.03 -0.01 -0.00 -0.16 -0.12 0.13 -0.10 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.01 -0.00 -0.01 0.02 0.01 0.02 -0.02 -0.00 0.02 0.02 0.01 -0.00 0.03 0.02 -0.00 -0.02 0.00 -0.15 0.02 -0.02 -0.00 0.01 -0.00 0.17 0.02 0.04 -0.02 0.00 0.00 -0.05 0.01 0.01 -0.00 0.05 -0.03 -0.01 -0.02 -0.01 -0.11 0.01 -0.01 -0.01 0.00 0.00 0.06 -0.01 -0.01 -0.00 -0.07 0.04 0.12 -0.03 -0.01 -0.00 -0.03 -0.01 -0.00 -0.04 -0.00 0.00 -0.01 -0.00 -0.13 0.02 0.00 -0.15 -0.04 -0.04 0.28 -0.21 -0.04 0.21 -0.17 -0.06 -0.20 0.17 -0.07 -0.19 0.29 -0.12 -0.03 0.01 0.00 0.11 -0.29 -0.15 0.12 -0.30 -0.02 0.18 0.35 0.16 -0.02 0.01 0.00 -0.12 -0.07 0.09 0.00 -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 0.03 -0.04 0.02 0.09 -0.11 -0.05 -0.03 0.04 0.02 -0.09 -0.06 -0.04 0.10 -0.15 -0.07 -0.12 0.12 -0.00 -0.04 0.02 -0.00 -0.03 0.01 -0.02 0.05 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.08 0.11 0.06 -0.03 0.01 -0.00 -0.02 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.00 -0.03 0.11 0.05 0.32 0.18 -0.26 0.00 0.08 0.52 -0.03 0.03 0.01 -0.07 0.01 0.01 0.11 -0.07 -0.02 0.03 -0.02 -0.01 0.04 -0.08 0.02 0.06 -0.08 0.03 0.27 -0.10 -0.02 0.03 -0.08 -0.04 0.04 -0.07 -0.00 0.04 0.09 0.05 -0.15 -0.00 0.01 0.09 0.00 -0.03 -0.42 -0.04 -0.07 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 0.03 0.02 -0.02 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.07 0.05 -0.04 -0.00 -0.00 0.01 0.03 -0.02 0.00 -0.08 0.01 0.02 -0.05 -0.05 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.05 -0.07 0.06 0.06 -0.01 -0.01 0.00 0.03 -0.02 0.00 -0.00 -0.00 -0.01 0.02 0.03 0.01 0.03 -0.03 0.02 0.01 0.01 -0.02 -0.01 0.00 0.02 0.00 -0.00 -0.02 0.00 -0.01 -0.40 0.37 -0.14 -0.10 -0.01 0.03 -0.02 0.03 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.01 0.03 0.00 0.00 0.76 -0.01 -0.20 0.03 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.02 0.02 -0.04 0.03 0.07 -0.14 0.00 -0.00 0.00 -0.03 -0.06 0.15 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.04 -0.10 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 -0.05 -0.15 -0.02 0.01 -0.02 -0.01 0.32 0.13 0.21 -0.31 -0.27 -0.02 0.33 0.08 -0.03 -0.34 -0.04 -0.16 0.02 -0.03 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.18 -0.29 -0.02 0.14 0.28 0.21 -0.04 -0.10 0.19 0.02 -0.00 -0.00 -0.06 0.00 0.01 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 -0.00 0.00 -0.16 -0.07 -0.05 -0.09 0.10 0.02 0.00 0.02 0.01 -0.03 -0.10 -0.07 -0.01 0.03 0.03 -0.00 -0.00 0.00 0.27 -0.12 0.01 0.00 -0.00 -0.00 0.08 -0.03 -0.00 0.05 -0.04 0.01 -0.11 0.01 0.02 0.00 0.06 0.03 -0.00 -0.00 0.00 0.09 0.02 0.02 0.02 -0.03 0.01 -0.06 0.07 -0.03 -0.00 0.00 -0.00 0.03 -0.03 -0.01 0.07 0.19 -0.01 -0.01 0.07 0.01 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.00 -0.02 -0.00 -0.00 0.02 0.01 0.01 0.04 0.00 -0.38 0.32 -0.10 -0.12 0.21 0.09 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.39 -0.03 0.02 -0.50 0.07 0.09 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 0.04 -0.01 0.01 -0.07 0.05 0.02 0.00 -0.02 -0.00 0.02 0.03 0.02 0.03 0.01 -0.02 -0.04 -0.01 -0.01 0.00 -0.01 0.01 -0.03 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 0.01 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.03 -0.01 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.03 -0.02 0.29 0.62 -0.14 -0.17 -0.53 0.17 0.01 -0.09 -0.04 -0.00 0.12 0.05 0.00 0.12 0.03 -0.00 -0.12 -0.05 -0.02 0.03 -0.02 0.05 -0.04 0.01 -0.01 -0.01 -0.00 -0.05 -0.07 -0.01 0.03 0.06 0.04 -0.01 -0.03 0.04 0.20 -0.07 -0.02 0.07 -0.01 -0.02 0.12 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.04 -0.01 0.02 -0.01 0.03 -0.04 -0.04 0.04 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.05 -0.22 0.15 0.00 -0.00 -0.01 0.06 -0.17 0.09 0.01 0.17 -0.11 0.02 0.05 -0.03 0.01 0.01 0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.28 -0.18 0.09 0.03 -0.04 -0.11 -0.08 0.08 0.00 0.01 0.00 -0.05 -0.17 0.01 0.04 0.14 -0.02 0.00 0.02 0.01 -0.00 -0.03 -0.01 0.00 -0.02 -0.01 -0.00 0.04 0.02 -0.32 0.57 -0.29 -0.04 0.12 -0.07 -0.02 0.04 0.02 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.03 0.00 0.00 0.29 0.04 -0.10 -0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.04 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.03 -0.02 -0.03 0.02 -0.00 0.00 -0.01 0.02 -0.00 -0.03 0.06 0.03 -0.02 0.01 0.01 -0.05 0.03 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 -0.07 0.01 0.03 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.03 -0.01 0.03 0.04 0.12 -0.03 -0.06 -0.26 -0.15 0.01 0.40 0.13 -0.10 0.56 0.16 0.04 -0.32 -0.12 -0.01 0.01 -0.01 -0.05 0.04 -0.01 0.04 -0.05 -0.02 -0.09 -0.18 -0.04 0.13 0.12 0.13 0.01 0.01 0.16 -0.29 0.08 0.03 -0.04 0.01 0.00 0.03 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.03 -0.05 -0.03 0.03 -0.01 -0.00 -0.03 0.04 0.02 0.01 0.01 0.01 -0.00 0.01 0.02 0.00 -0.01 0.02 -0.03 0.00 0.01 0.01 -0.02 0.00 -0.05 0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.03 -0.04 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.02 0.01 -0.01 0.04 0.05 0.03 -0.03 -0.15 0.01 0.01 0.11 -0.09 -0.04 -0.02 -0.03 0.01 0.11 0.04 -0.05 0.20 0.06 0.02 -0.08 -0.03 -0.07 0.08 -0.04 0.18 -0.20 0.07 -0.21 0.26 0.11 -0.02 -0.05 -0.02 0.04 0.03 0.04 0.01 0.02 0.05 0.65 -0.14 -0.02 -0.03 -0.01 0.02 -0.40 -0.14 -0.12 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.02 0.03 0.01 0.00 -0.02 0.00 -0.01 0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 0.09 -0.05 0.00 -0.01 -0.00 0.07 -0.06 0.02 -0.00 -0.00 0.00 0.01 -0.03 0.01 0.01 -0.04 -0.02 -0.00 0.00 -0.01 -0.03 -0.03 -0.02 -0.02 0.05 -0.03 -0.04 -0.01 0.01 -0.05 -0.02 0.02 0.01 0.02 0.01 -0.01 -0.04 0.01 0.00 0.04 -0.03 -0.01 0.00 -0.00 0.01 0.03 0.01 -0.02 0.07 0.02 0.01 -0.03 -0.01 0.31 -0.37 0.16 -0.44 0.52 -0.20 -0.07 0.07 0.02 -0.00 -0.02 -0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.23 -0.08 -0.03 0.28 -0.00 -0.08 -0.15 -0.04 -0.04 0.00 -0.00 0.00 0.00 -0.03 -0.00 0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.01 -0.05 0.03 0.00 0.00 0.01 0.00 0.01 0.04 0.02 0.06 -0.06 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.01 0.08 0.14 -0.11 0.02 -0.04 -0.01 -0.24 -0.17 0.17 0.14 -0.12 0.04 0.14 -0.19 0.08 -0.02 0.05 0.03 -0.02 0.01 -0.01 0.02 -0.04 -0.02 0.04 0.19 -0.12 -0.18 -0.02 0.06 0.06 0.24 -0.17 -0.03 -0.06 -0.03 -0.04 -0.17 0.01 0.06 0.23 -0.02 -0.06 0.11 0.03 -0.00 0.07 0.03 -0.07 0.21 0.06 -0.00 0.06 0.03 -0.25 0.34 -0.15 0.05 -0.09 0.04 0.14 -0.13 -0.05 0.02 -0.02 -0.03 0.04 -0.00 0.03 0.02 0.05 0.03 -0.01 -0.04 -0.02 -0.03 -0.02 0.02 0.31 0.09 0.08 -0.00 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 0.02 -0.04 0.01 -0.00 0.02 0.00 0.00 0.00 0.04 0.02 0.05 -0.04 -0.01 -0.00 0.04 -0.01 0.01 -0.01 0.02 -0.04 -0.00 0.01 0.04 -0.05 -0.05 0.01 0.02 -0.02 -0.03 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.05 0.02 -0.03 0.01 -0.02 0.02 -0.03 -0.01 -0.00 -0.02 0.02 0.03 -0.01 -0.00 -0.01 -0.03 0.02 -0.03 -0.05 -0.03 -0.04 -0.17 -0.00 0.00 0.03 0.04 -0.20 0.53 0.17 0.13 -0.30 -0.10 -0.24 0.48 0.15 0.11 -0.04 0.02 0.06 -0.09 0.03 0.04 -0.02 0.00 0.12 -0.10 -0.04 0.04 -0.05 -0.05 0.05 0.01 0.06 0.04 0.09 0.03 0.06 -0.04 -0.02 0.05 -0.01 -0.01 0.24 0.07 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 -0.02 0.00 -0.01 0.04 0.12 0.07 -0.03 0.03 0.01 0.01 0.06 0.03 0.06 -0.10 -0.05 -0.01 -0.01 0.02 0.02 -0.01 -0.03 0.01 -0.04 0.01 0.03 -0.06 0.01 0.01 0.02 -0.02 -0.01 0.01 -0.00 -0.02 0.02 -0.01 0.01 -0.03 -0.01 -0.03 -0.00 0.01 -0.07 -0.11 -0.06 0.00 -0.03 0.02 0.03 0.00 -0.01 0.00 -0.02 0.01 -0.05 -0.02 -0.01 0.04 0.02 -0.01 0.11 0.40 -0.07 0.08 -0.13 -0.05 -0.20 0.48 0.19 0.08 -0.02 -0.01 -0.21 0.44 0.11 -0.02 0.02 -0.01 0.07 -0.08 0.03 0.08 -0.11 -0.05 0.06 0.05 -0.02 0.02 -0.06 0.02 0.04 0.09 0.04 0.17 -0.16 -0.08 -0.07 0.00 0.02 0.14 0.07 0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.14 0.14 0.09 -0.09 0.03 -0.00 0.01 -0.03 -0.01 -0.04 -0.03 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.02 0.09 -0.05 0.01 -0.01 0.02 -0.03 0.01 -0.01 0.00 0.03 -0.03 0.01 -0.03 -0.02 0.02 0.03 -0.14 -0.06 0.01 0.00 -0.01 -0.12 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.04 -0.02 0.00 0.08 0.04 0.04 0.18 0.01 -0.03 -0.13 0.00 -0.12 0.33 0.13 0.18 -0.45 -0.17 -0.13 0.16 0.05 0.17 -0.28 -0.06 -0.16 0.21 -0.08 -0.01 -0.05 0.03 -0.13 0.06 0.01 -0.02 -0.04 -0.00 -0.00 0.04 0.00 -0.01 -0.02 -0.02 -0.05 -0.07 -0.04 -0.22 0.02 0.04 -0.30 -0.05 -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 -0.02 -0.02 0.02 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.05 -0.03 -0.05 0.06 0.02 0.01 -0.03 -0.03 0.04 -0.01 -0.03 0.01 0.00 0.00 0.06 -0.09 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.03 -0.01 -0.05 -0.00 0.02 0.00 0.06 0.03 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.04 0.03 0.02 0.05 0.22 -0.03 -0.05 -0.21 0.01 -0.05 0.35 0.12 -0.14 0.20 0.10 -0.07 0.22 0.07 -0.19 0.60 0.19 -0.02 0.03 -0.01 -0.04 0.04 -0.01 -0.10 0.08 0.03 0.13 0.06 -0.06 0.04 -0.08 0.05 0.08 0.18 0.02 -0.14 0.09 0.04 -0.01 0.00 0.00 -0.17 -0.06 -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 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.05 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 -0.02 -0.13 -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 0.01 0.00 -0.01 0.01 0.03 -0.01 -0.08 0.12 0.01 -0.07 0.08 0.05 0.05 -0.10 -0.03 0.06 -0.15 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.55 0.02 -0.04 0.45 0.34 0.35 0.36 0.17 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.04 0.02 0.00 0.02 0.00 0.01 0.02 -0.03 -0.01 0.02 -0.01 -0.01 -0.01 -0.04 -0.01 0.05 -0.09 -0.03 -0.01 0.00 -0.00 -0.01 0.08 0.02 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.02 0.01 -0.00 0.03 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 0.09 0.16 -0.05 0.11 0.32 -0.05 -0.20 0.55 0.15 -0.17 0.37 0.17 0.02 -0.20 -0.03 0.08 -0.30 -0.13 0.03 -0.02 0.01 0.02 -0.00 -0.00 -0.03 0.01 0.00 -0.08 -0.16 0.04 -0.05 -0.08 -0.14 -0.09 -0.13 -0.05 -0.06 0.04 0.02 0.06 -0.00 -0.02 -0.03 -0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.16 -0.10 -0.03 -0.04 -0.02 -0.01 -0.07 0.12 0.05 -0.10 0.10 0.05 0.03 0.05 -0.00 0.04 -0.07 -0.02 0.01 0.00 0.01 0.00 0.04 0.02 0.07 -0.01 -0.01 0.01 -0.03 0.01 -0.03 -0.02 0.02 0.03 0.05 0.03 0.01 0.01 0.01 0.03 -0.10 -0.04 -0.01 0.01 -0.00 0.02 0.00 -0.01 -0.01 0.04 -0.02 -0.11 -0.02 -0.02 -0.08 -0.18 0.03 -0.18 -0.51 -0.04 -0.16 0.30 0.04 -0.18 0.34 0.17 0.02 -0.14 -0.02 0.00 -0.06 -0.05 -0.10 0.10 -0.03 -0.08 0.03 0.00 0.15 -0.07 -0.02 -0.02 -0.09 0.01 -0.02 -0.06 -0.08 -0.05 -0.06 -0.03 0.18 -0.14 -0.06 -0.19 0.00 0.05 0.11 0.09 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 -0.01 0.00 0.04 0.07 -0.07 -0.03 0.02 -0.01 0.00 -0.04 0.06 0.02 -0.07 0.08 0.01 -0.03 -0.15 -0.02 -0.02 0.04 -0.00 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 -0.00 0.02 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.02 0.00 -0.00 -0.00 0.02 -0.04 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.01 0.00 -0.04 -0.01 -0.01 0.23 0.58 -0.09 0.19 0.57 -0.13 0.11 -0.02 0.08 0.15 -0.24 -0.14 -0.02 0.07 0.01 0.02 -0.01 0.01 -0.02 0.05 -0.02 -0.04 0.05 -0.02 0.07 -0.04 -0.01 0.00 0.02 -0.00 -0.00 0.03 0.02 0.02 0.02 -0.00 0.08 -0.06 -0.02 0.04 0.01 -0.02 0.04 0.03 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.04 0.00 -0.00 0.03 -0.03 0.02 0.01 -0.02 -0.01 0.03 -0.00 -0.00 -0.01 -0.04 -0.00 -0.01 0.01 0.00 -0.07 0.10 -0.05 -0.00 -0.00 -0.00 0.22 -0.14 0.03 -0.14 0.02 0.03 -0.14 -0.01 0.05 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.05 0.07 -0.03 0.20 -0.09 0.00 -0.01 0.17 -0.11 0.03 -0.00 0.00 0.04 0.13 -0.02 0.08 0.23 0.00 0.03 -0.01 0.02 0.04 -0.05 -0.03 -0.00 0.02 0.00 0.01 -0.02 -0.00 -0.03 -0.15 0.09 0.04 -0.27 0.15 -0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.03 0.02 -0.68 -0.11 0.26 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 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 0.02 0.00 0.00 -0.00 0.00 0.00 -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 0.03 -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 0.01 0.00 0.00 0.01 0.00 -0.16 -0.00 -0.19 -0.20 -0.12 0.09 0.41 0.25 -0.21 0.33 0.04 0.40 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.31 -0.13 0.16 -0.29 0.06 -0.25 0.13 0.16 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 0.01 -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 0.01 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 0.01 0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 0.01 -0.03 -0.01 0.00 -0.02 -0.03 0.04 0.04 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.30 0.38 0.16 0.26 -0.41 -0.08 -0.07 -0.23 0.65 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.06 0.01 0.01 0.00 0.00 -0.00 -0.04 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 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 -0.01 0.04 0.01 0.02 0.05 0.02 -0.30 -0.01 -0.36 -0.37 -0.26 0.17 0.12 0.03 -0.08 0.10 -0.05 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.39 0.11 -0.20 0.34 -0.07 0.29 -0.19 -0.21 -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 0.01 0.00 -0.05 0.02 0.01 -0.01 -0.01 -0.00 -0.07 0.04 0.01 0.00 0.02 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 0.05 -0.00 -0.01 0.05 -0.00 0.00 -0.02 -0.03 0.02 -0.03 0.04 -0.02 -0.02 0.03 -0.01 0.10 -0.05 -0.02 0.02 -0.00 0.00 0.13 -0.08 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.03 -0.00 -0.01 -0.05 0.03 0.01 -0.08 0.06 0.06 0.05 0.03 0.10 -0.21 -0.04 -0.28 -0.26 -0.22 0.11 -0.31 -0.11 0.17 -0.25 0.04 -0.26 0.12 -0.14 0.06 0.10 -0.11 0.04 -0.10 0.20 0.09 -0.21 -0.06 0.11 -0.17 0.02 -0.16 0.09 0.09 0.06 -0.33 0.01 -0.03 0.09 -0.02 -0.01 -0.08 0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.04 0.02 0.00 -0.01 -0.00 -0.00 -0.05 0.03 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.04 -0.03 -0.02 0.04 -0.00 -0.01 -0.06 0.00 -0.00 -0.02 -0.03 0.02 -0.03 0.03 -0.01 -0.02 0.02 -0.01 0.08 -0.04 -0.01 -0.02 0.00 -0.00 0.10 -0.06 -0.02 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.02 -0.00 -0.00 -0.04 0.03 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 0.24 0.06 0.32 0.29 0.25 -0.13 0.33 0.12 -0.19 0.27 -0.05 0.28 0.10 -0.12 0.05 0.08 -0.09 0.04 -0.08 0.16 0.07 0.21 0.06 -0.11 0.17 -0.02 0.17 -0.09 -0.10 -0.06 -0.28 0.01 -0.02 0.08 -0.02 -0.01 -0.06 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 0.09 -0.04 -0.01 -0.02 0.01 0.01 0.05 -0.02 -0.00 -0.07 0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.15 -0.02 -0.02 0.00 -0.00 -0.00 -0.05 -0.10 0.07 -0.09 0.12 -0.06 -0.08 0.10 -0.04 -0.06 0.04 0.01 0.00 -0.00 0.00 -0.10 0.05 0.01 0.02 0.03 -0.02 -0.08 -0.06 0.06 0.10 -0.01 -0.02 0.01 -0.02 -0.01 0.10 0.01 -0.05 -0.06 -0.08 -0.13 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.38 -0.41 0.18 0.30 -0.36 0.14 0.10 -0.16 -0.07 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.27 -0.02 0.01 0.33 -0.07 -0.05 0.07 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 0.03 -0.02 -0.07 -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 0.01 -0.00 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.58 0.22 0.38 0.21 0.02 0.63 0.02 0.01 0.04 0.03 0.06 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.01 -0.00 0.02 -0.02 0.01 0.02 -0.05 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.13 -0.02 -0.02 0.02 0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.05 0.03 -0.05 -0.01 -0.01 -0.16 0.11 0.04 0.03 -0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.30 0.06 -0.00 -0.00 -0.00 0.00 0.16 -0.13 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.35 -0.03 0.02 0.10 -0.06 -0.07 -0.04 -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 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.02 -0.36 -0.18 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.33 -0.06 -0.05 0.01 0.00 -0.00 -0.39 -0.40 -0.25 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 0.02 -0.01 -0.01 -0.02 -0.03 0.01 0.00 -0.00 -0.00 -0.03 0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.21 0.25 -0.20 0.00 0.00 -0.00 -0.27 -0.14 0.15 -0.10 -0.13 0.11 0.07 0.15 -0.11 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.04 0.02 -0.02 0.33 0.11 -0.15 -0.20 -0.26 0.21 -0.00 -0.00 -0.00 0.03 0.03 -0.01 -0.01 -0.01 -0.05 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.24 0.01 0.06 0.22 -0.01 -0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.00 0.00 -0.48 0.11 0.06 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.13 0.16 -0.07 0.00 -0.00 -0.00 0.23 -0.16 0.03 0.24 -0.22 0.08 -0.23 0.25 -0.10 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.03 0.03 -0.01 -0.22 0.09 0.00 0.09 -0.14 0.06 -0.00 0.00 0.00 0.04 -0.02 -0.02 -0.02 -0.01 -0.04 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.23 0.32 -0.16 0.30 -0.39 0.16 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.00 0.24 0.11 -0.13 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.06 -0.03 -0.51 -0.17 -0.16 0.04 -0.04 -0.02 0.56 0.34 0.25 -0.05 -0.07 -0.04 0.00 0.00 -0.00 0.08 -0.04 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.00 0.03 -0.02 -0.00 -0.03 0.02 -0.01 0.01 0.04 0.02 0.00 -0.00 -0.00 -0.08 0.05 0.02 -0.01 -0.01 0.01 -0.03 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.12 -0.07 0.12 0.28 0.09 0.00 0.03 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.05 0.00 0.02 -0.04 0.02 0.05 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.02 0.02 0.03 0.01 -0.01 0.07 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.01 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 -0.01 -0.01 -0.00 0.02 -0.01 -0.01 0.16 0.12 -0.18 0.43 -0.16 0.83 -0.05 0.01 -0.09 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 0.01 -0.03 -0.03 -0.02 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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.52 -0.11 0.80 -0.23 0.07 0.04 -0.01 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.02 0.03 0.02 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 0.06 0.00 -0.00 0.01 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.28 -0.06 0.55 0.38 0.28 -0.39 -0.39 0.27 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.06 -0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -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 -0.03 0.01 -0.05 -0.03 0.01 0.01 -0.00 0.00 0.00 0.03 -0.01 0.06 0.32 -0.08 0.65 0.42 0.29 -0.43 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.03 -0.02 0.03 -0.07 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.01 0.03 -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 -0.01 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 0.02 -0.00 0.03 0.07 -0.02 -0.02 0.22 0.15 -0.21 -0.01 -0.00 -0.01 0.27 -0.05 0.49 -0.40 -0.26 0.38 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.13 0.02 -0.25 0.20 0.14 -0.19 -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 -0.03 -0.02 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.04 -0.01 -0.01 0.39 0.26 -0.38 -0.07 0.02 -0.12 0.05 -0.01 0.10 -0.05 -0.04 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.25 -0.04 0.48 -0.34 -0.24 0.33 0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.02 0.00 0.02 0.02 -0.04 -0.00 -0.00 -0.00 0.00 0.01 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.01 0.12 0.56 -0.19 -0.14 -0.36 -0.23 0.35 0.08 -0.03 0.13 0.12 -0.03 0.23 -0.15 -0.09 0.14 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.14 -0.02 0.28 -0.13 -0.09 0.12 0.13 -0.09 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.08 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.01 -0.07 -0.29 0.10 0.08 -0.01 -0.01 0.01 0.01 -0.00 0.02 0.04 -0.01 0.08 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.13 -0.02 0.29 0.18 0.15 -0.20 0.66 -0.48 -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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.02 0.00 -0.02 -0.02 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.08 -0.01 0.13 0.62 -0.22 -0.16 0.25 0.16 -0.25 -0.07 0.03 -0.12 -0.10 0.02 -0.18 0.22 0.15 -0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.01 -0.11 0.20 0.15 -0.20 0.19 -0.14 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -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 -0.01 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.58 0.34 -0.37 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 0.09 -0.54 0.32 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -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 -0.00 -0.00 0.00 0.48 0.28 -0.30 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 -0.11 0.66 -0.38 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.04 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 -0.02 -0.01 0.02 0.76 0.44 -0.47 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.07 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.15 -0.10 -0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.04 0.02 0.00 -0.00 0.00 -0.46 0.79 0.34 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 -0.02 -0.08 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.10 0.07 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.17 0.87 0.44 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.04 -0.03 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 0.77 0.49 0.33 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.11 -0.05 -0.00 0.00 -0.00 -0.09 0.15 0.06 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 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 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 345.08557 0.99954 0.02992 0.00494 -0.03003 0.99923 0.0251 -0.00419 -0.02524 0.99967 asymmetric 1 0.01218 0.00800 0.00535 0.25372 0.16679 0.11146 748778.4 22.78 26.54 40.80 57.69 70.40 72.67 80.97 114.60 150.11 171.26 185.69 200.57 223.33 302.26 324.27 342.40 377.92 408.25 412.49 433.08 474.76 499.66 519.62 566.51 625.95 686.34 689.91 707.36 772.27 791.60 856.22 882.76 884.18 945.51 946.09 958.57 992.13 1068.37 1082.04 1100.36 1110.26 1148.47 1194.60 1229.36 1245.51 1278.15 1290.77 1300.56 1306.66 1315.95 1401.48 1419.80 1433.90 1477.45 1493.20 1519.51 1520.77 1549.83 1555.86 1574.90 1612.22 1618.30 1620.13 1646.77 1689.08 1714.89 1778.31 1798.06 1824.31 1860.80 1873.56 1885.36 1900.60 1915.49 1917.16 1925.69 1937.15 2026.38 2038.86 2047.28 2059.41 2070.56 2124.20 2138.52 2143.35 2161.37 2162.74 2178.72 2217.63 2247.96 2300.76 2348.65 2472.20 4304.01 4326.08 4341.02 4352.27 4391.73 4424.22 4438.79 4440.63 4445.02 4594.86 4612.85 4632.53 4668.53 4713.68 4736.75 0.285195 0.306900 0.307844 0.229861 -1579.929025 -1579.907319 -1579.906375 -1579.984358 192.583 79.467 164.130 0.000 0.000 0.000 0.889 2.981 43.410 0.889 2.981 35.476 190.805 73.505 85.244 1 0.593 1.986 7.099 2 0.593 1.986 6.795 3 0.593 1.984 5.941 4 0.594 1.981 5.254 5 0.595 1.978 4.860 6 0.595 1.977 4.798 7 0.596 1.975 4.584 8 0.600 1.963 3.899 9 0.605 1.946 3.372 10 0.609 1.933 3.116 11 0.612 1.924 2.960 12 0.615 1.914 2.812 13 0.620 1.897 2.607 14 0.642 1.825 2.043 15 0.650 1.802 1.915 16 0.656 1.782 1.818 17 0.670 1.741 1.644 18 0.682 1.704 1.511 19 0.684 1.698 1.493 20 0.693 1.672 1.411 21 0.713 1.616 1.260 22 0.725 1.581 1.178 23 0.735 1.552 1.117 24 0.761 1.484 0.986 25 0.796 1.394 0.842 26 0.834 1.301 0.718 27 0.836 1.295 0.711 28 0.847 1.269 0.679 29 0.892 1.169 0.572 30 0.905 1.139 0.544 31 0.953 1.042 0.458 32 0.973 1.003 0.427 33 0.974 1.001 0.425 0.282946e+26 25.451704 58.604714 0.888637e+10 9.948724 22.907784 0.100000e+01 0.000000 0.000000 0.251967e+09 8.401344 19.344810 0.126368e+08 7.101635 16.352120 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2142192 3.492E-9 3.642E-5 0.2851946 0.3069002 -1579.907319 -1579.9063748 -1579.9843582 -15.4349141,7.2649421,8.169972,8.0376544,6.0113009,3.7562557 C01 [X(C15H15Cl1F3N3O1)] -0.3448428 2.3015819 0.8408316 -1.0004213 0.4117582 0.0592668 0.4563245 -0.3346951 -0.010191 0.0867223 -0.0207303 -0.0965045 -0.4139869 0.1648965 0.0932397 0.0676667 -1.0558376 -0.3097442 0.1116255 -0.3414964 -0.7368458 -0.7659932 0.1636695 -0.4153321 0.0710257 -0.6425398 0.1963724 -0.3545062 0.2057032 -0.7777113 -0.9387263 -0.2677798 0.2749445 -0.3402876 -0.6879916 0.2121233 0.329188 0.2067942 -0.5233998 -0.7748978 -0.2814213 -0.0538186 -0.4232537 -1.4853605 -0.2620896 -0.0909611 -0.2193944 -0.7644096 -2.2884666 0.7876488 0.2206419 1.1321884 -0.640545 -0.2073873 0.4391898 -0.2844662 -0.2395395 -2.434442 0.6347803 0.1300805 0.2358472 -0.7089689 -0.1955335 -0.1870136 -0.1431778 -0.434927 -0.9731734 0.2291167 0.0684617 0.6446997 -0.6696808 -0.0747587 0.3832429 -0.1570154 -0.4425355 3.0548903 -0.802743 -0.1021378 -0.798033 0.9158847 0.3854719 -0.1395147 0.399933 0.486713 0.3972034 0.2150004 -0.049684 0.3553424 0.7063796 -0.1956407 0.0419954 -0.445145 0.349687 0.490583 0.0797259 0.0994564 0.1481214 1.0156992 0.2899147 0.2253699 0.4036748 0.630986 1.5507275 -0.4173917 -0.1187706 -0.7447249 0.4366518 0.0639214 -0.1109202 0.0385388 0.1280491 0.0252002 0.0895893 0.0548037 -0.0139686 -0.0235502 -0.0906719 -0.0336967 -0.1045785 0.127044 -0.2055438 0.1516741 -0.0457046 -0.0341205 -0.4319777 0.1160212 0.1173707 0.0297031 -0.2287523 -0.4254509 0.05923 -0.0333977 0.3652584 -0.1566741 -0.0862058 -0.2206003 0.0224293 -0.1223477 -0.3034277 -0.0576378 0.0466437 0.2677217 -0.0029976 -0.0760365 -0.096812 -0.0075573 -0.0479222 0.1145036 -0.1503117 -0.0742952 -0.6290792 0.195501 0.1416583 -0.4653131 0.2349699 -0.0438215 0.11687 0.0493339 0.0091414 0.0168448 0.0602593 -0.050976 -0.0007153 -0.0427 0.1233993 1.6651361 -0.5295437 -0.1143535 -0.3263969 0.1705046 0.0116712 0.0066227 -0.038446 0.0196629 2.0915209 -0.0426445 0.0496563 0.2648591 2.5958533 -0.1792476 -0.0759765 -0.1548593 2.0823078 0.0297041 0.0848947 -0.0383015 0.0837493 0.0128172 -0.054526 -0.0585574 -0.0684054 -0.0582112 1.1360264 -0.6229512 -0.0877515 -0.8518004 0.249093 0.0734005 -0.0083948 0.0532317 -0.0571348 -0.2954099 0.1068315 0.0437488 0.0359029 0.1109267 0.2161549 -0.0043165 0.2309252 0.0011589 -0.0711934 0.0219501 -0.1462805 -0.0334326 -0.0253974 0.0200129 -0.0739658 0.1206104 -0.0263706 -0.0773808 -0.0106889 0.0734175 0.0698379 -0.0151336 -0.0305946 0.0959052 0.0454479 0.0740215 -0.0576775 -0.0872588 0.0690784 -0.1124182 -0.0583425 0.0120065 0.1045045 0.0310842 -0.0139997 -0.0191381 0.0333091 -0.0884107 0.076759 -0.0564062 0.0910582 -0.1580086 -0.0085473 -0.1312676 -0.0124916 0.0487324 -0.0954168 0.0447795 0.031608 0.0246308 -0.1321157 0.0218791 -0.1439216 -0.0734538 -0.0831608 0.0816786 -0.1038349 -0.0491404 0.0566266 0.1059556 0.0769609 0.0096514 0.0281338 -0.0252792 0.066274 -0.0011607 0.0938874 0.0329423 0.0800084 0.0332302 0.158255 0.0644722 -0.0172638 0.0312841 -0.0225123 0.1433142 0.0228063 0.0271258 0.0247969 0.1609572 0.1138941 -0.0188464 -0.0334027 -0.0060411 0.1724144 -0.0525061 -0.0111336 -0.0548245 0.1946127 0.0218049 -0.0028653 -0.1279182 0.0346258 0.02756 0.0745827 -0.1245237 0.0188546 -0.1316768 -0.0386099 -0.1408873 0.0751288 -0.1030026 -0.0310009 0.0365454 0.1114016 0.0823487 -0.0182686 -0.0784587 0.1320786 0.0538734 0.0944746 -0.0665612 -0.0751171 0.0323029 -0.0762765 0.0616587 0.1386026 -0.0002751 -0.0003609 -0.0015933 0.1212727 -0.0687135 0.0163257 -0.0581395 0.1448006 0.1129454 0.0373818 -0.0003774 0.0468034 0.023819 0.0484889 0.0186153 0.0500675 0.1541976 0.0961251 0.0573485 0.024894 0.0328283 0.059355 -0.1064705 0.0135736 -0.1054242 0.1324047 396.7875432|-41.8154945|291.5185794|-8.4736008|8.3080528|207.5278623 -0.000032012 0.000021349 0.000006105 -0.000006552 0.000000637 0.000021646 0.000061677 -0.000013366 0.000074765 -0.000106166 -0.000053411 0.000035504 0.000007442 0.000016701 -0.000039282 0.000031250 -0.000019823 -0.000026108 0.000014711 -0.000041409 -0.000024675 0.000035680 0.000039905 -0.000040921 -0.000031498 0.000034911 0.000039075 -0.000008038 -0.000018782 0.000071608 0.000054814 -0.000046449 0.000015975 0.000017002 0.000036173 -0.000006132 -0.000036985 0.000027469 0.000015021 -0.000047953 -0.000053629 0.000008702 0.000000853 -0.000022799 -0.000008067 -0.000003792 -0.000008357 0.000028405 -0.000003931 0.000002719 -0.000048222 0.000002734 -0.000004029 0.000030370 -0.000028451 -0.000015999 0.000036626 0.000055805 0.000139285 -0.000201431 -0.000037225 0.000009063 0.000016716 0.000091435 0.000008669 -0.000028534 -0.000047313 -0.000007461 0.000053922 0.000002470 0.000000524 -0.000015401 -0.000000963 -0.000021051 -0.000015779 -0.000003746 -0.000006618 0.000002831 -0.000011728 0.000005436 0.000004574 0.000007973 -0.000001770 0.000007078 0.000012013 -0.000004109 -0.000001473 0.000001359 0.000001904 0.000003344 0.000002325 -0.000000557 -0.000016081 -0.000009193 0.000013340 -0.000012386 -0.000004190 -0.000012908 0.000007293 0.000005496 -0.000006981 0.000007532 0.000001182 -0.000004554 0.000000450 0.000014127 0.000000700 -0.000001546 0.000001126 0.000003561 -0.000004028 -0.000001737 0.000001715 0.000002524 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 18-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF17 #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 triflumizole_E CONF173 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2103.6463368027 38 38 38 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 -0.0394189340 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.062895 0.000000 6.130713 2.174198 0.000000 5.185658 2.168787 2.170166 0.000000 7.233913 6.233459 5.402783 7.008704 0.000000 8.120689 4.579476 4.175764 6.015816 2.979989 0.000000 5.950330 2.947406 2.887397 4.197496 3.352210 2.289015 0.000000 10.332798 6.430145 6.018629 7.972037 4.313409 2.224592 4.495772 0.000000 6.769572 4.012268 3.431540 5.131775 2.375106 1.407712 1.271793 3.582851 0.000000 6.710597 5.129439 4.046107 5.761292 1.420819 2.479565 2.491453 4.217502 1.514043 0.000000 7.743309 7.458724 6.375077 7.970297 1.438850 4.266162 4.673711 5.272541 3.699788 2.399619 0.000000 4.554668 3.021386 2.960710 3.676325 3.766670 3.610100 1.397786 5.833193 2.346895 2.940500 4.890405 0.000000 6.859852 7.744680 6.619432 7.914770 2.479358 5.354190 5.155603 6.665161 4.459432 3.094646 1.525236 4.946375 0.000000 4.020537 2.380605 2.381574 2.377996 5.022498 4.632721 2.430546 6.824008 3.453776 4.001459 6.032967 1.408674 5.929793 0.000000 4.021356 4.316383 4.285771 4.791033 3.564910 4.328957 2.441020 6.472862 3.042588 3.204980 4.515685 1.401696 4.300600 2.414267 0.000000 2.724494 3.426330 3.474827 2.710660 5.870903 5.936692 3.707548 8.149309 4.674857 4.971322 6.706557 2.436013 6.294705 1.393279 2.789119 0.000000 8.732279 4.371782 4.508257 6.163865 4.282959 1.393527 2.810918 2.261483 2.496738 3.815108 5.610658 4.201057 6.688739 5.061918 5.055155 6.415862 0.000000 7.899493 9.216966 7.960780 9.252541 3.817069 6.700771 6.667759 7.761057 5.911579 4.485896 2.522374 6.447116 1.530702 7.358061 5.763932 7.618819 8.058972 0.000000 9.243293 5.885364 5.237921 7.220671 3.082712 1.382476 3.602661 1.306716 2.502129 2.926686 4.072654 4.838600 5.413353 5.887394 5.405244 7.156793 2.223615 6.559365 0.000000 5.222877 1.357631 1.359267 1.352978 5.794356 4.696742 2.856595 6.707671 3.815375 4.579798 6.856155 2.519669 6.952153 1.504323 3.795882 2.503659 4.881447 8.362401 5.938564 0.000000 2.730948 4.970376 4.980990 4.969547 4.682410 5.699517 3.711378 7.853966 4.377462 4.355731 5.381595 2.430024 4.791869 2.789900 1.389087 2.421448 6.406163 6.094793 6.762796 4.294180 0.000000 1.762337 4.598277 4.639777 4.099195 5.714867 6.368183 4.188197 8.585089 5.030923 5.103523 6.411634 2.792338 5.780583 2.399930 2.398016 1.388755 6.975053 7.031783 7.518312 3.776881 1.390406 0.000000 10.050791 5.614921 5.627408 7.391105 4.900275 2.193315 4.113188 1.390049 3.562248 4.627530 6.082705 5.507347 7.347923 6.390318 6.287416 7.750511 1.360213 8.594490 2.150605 6.143755 7.661474 8.291092 0.000000 7.493688 5.545245 4.138850 6.063999 2.083935 2.692345 3.217952 4.031372 2.144751 1.098126 2.635618 3.785670 3.472593 4.644149 4.222746 5.649869 4.036165 4.640234 2.769706 4.957474 5.310275 5.922187 4.638206 0.000000 5.769721 4.971377 3.776905 5.236141 2.091386 3.375738 2.630427 5.263417 2.132536 1.091697 2.746911 2.533745 2.866587 3.415106 2.677050 4.177490 4.609027 4.283746 3.987923 4.184133 3.601268 4.241167 5.562726 1.767657 0.000000 8.489455 8.243692 7.313902 8.911444 2.015522 4.717639 5.357889 5.405859 4.367346 3.274549 1.092926 5.657599 2.161817 6.892417 5.171295 7.570960 5.973429 2.751834 4.349444 7.748318 6.043527 7.187635 6.291688 3.533697 3.741828 0.000000 8.372864 7.692555 6.367584 8.122300 2.079676 4.368636 5.051108 5.127160 3.957938 2.587363 1.098997 5.385934 2.173761 6.414040 5.239915 7.159191 5.741759 2.792968 3.955189 7.048783 6.130037 7.021904 6.082620 2.339925 3.014737 1.773056 0.000000 6.337616 7.682702 6.831780 7.930112 2.679289 5.536881 5.079986 6.981434 4.570125 3.436609 2.141974 4.728742 1.095304 5.773158 3.817725 6.028239 6.778223 2.168187 5.760269 6.956447 4.192066 5.326095 7.526382 4.085492 3.145703 2.499942 3.064236 0.000000 6.211100 7.158673 5.875303 7.094808 2.776504 5.307201 4.826813 6.821630 4.250151 2.856414 2.161008 4.468377 1.094753 5.257996 3.968472 5.557580 6.641018 2.159375 5.523477 6.235622 4.360748 5.145763 7.413431 3.169160 2.305001 3.067561 2.511173 1.762170 0.000000 4.876490 5.045303 5.000557 5.761399 2.912961 4.063206 2.666607 6.045795 2.925395 2.981372 3.885898 2.146934 3.816193 3.394694 1.083093 3.872171 4.862387 5.280791 4.986388 4.663325 2.145623 3.381748 5.975130 4.074079 2.721522 4.372865 4.741807 3.222117 3.761124 0.000000 2.859673 3.647474 3.723051 2.348415 6.862896 6.773527 4.580829 8.954039 5.563973 5.875085 7.661062 3.416820 7.209431 2.153112 3.870306 1.081205 7.174220 8.474479 7.999498 2.707903 3.399390 2.148210 8.503018 6.449269 5.062666 8.564748 8.041656 6.995264 6.396716 4.953362 0.000000 8.282779 3.593271 4.201304 5.566056 4.853379 2.161314 2.599348 3.320894 2.795444 4.277527 6.248227 3.885038 7.164818 4.584567 4.837528 5.917124 1.075652 8.609086 3.247179 4.325197 6.110432 6.555065 2.234874 4.641092 4.883001 6.668588 6.474053 7.146752 7.034693 4.798683 6.615832 0.000000 8.539084 9.475582 8.021099 9.443298 4.155645 6.839089 7.003758 7.735509 6.144683 4.651571 2.788570 6.887821 2.181244 7.729449 6.392860 8.065628 8.225968 1.095036 6.558369 8.584235 6.798167 7.627154 8.670045 4.544324 4.514963 3.110126 2.610741 3.084486 2.523779 5.982858 8.864673 8.849412 0.000000 8.625068 9.886389 8.755394 10.091818 4.103337 7.034377 7.190546 7.895940 6.382572 5.040369 2.785549 7.065363 2.180743 8.093398 6.302639 8.397838 8.352984 1.094953 6.777062 9.128621 6.688893 7.747604 8.784768 5.238614 5.004337 2.564842 3.160954 2.526042 3.077465 5.662491 9.306425 8.953087 1.769128 0.000000 7.560012 9.595068 8.346887 9.432894 4.641132 7.512321 7.202180 8.728840 6.589369 5.187009 3.477354 6.780390 2.176504 7.567331 5.989846 7.629683 8.858434 1.093452 7.495740 8.653714 6.070934 6.923576 9.490649 5.408378 4.782746 3.759064 3.793853 2.514792 2.496826 5.614318 8.426296 9.324044 1.766953 1.767704 0.000000 9.295778 6.532279 5.608897 7.631217 2.609668 2.160533 4.067936 2.126175 2.823989 2.653185 3.285816 5.122222 4.702581 6.201829 5.525026 7.378363 3.253684 5.706449 1.077019 6.382923 6.817301 7.630248 3.201141 2.301837 3.724567 3.550944 3.011241 5.187862 4.881135 5.045180 8.242739 4.230516 5.620054 5.906953 6.688155 0.000000 2.874375 6.023098 6.037091 6.023044 4.987506 6.401561 4.585882 8.472331 5.117151 4.934650 5.506428 3.409631 4.740325 3.872804 2.148181 3.402218 7.157427 5.899892 7.366390 5.377063 1.082915 2.153445 8.357283 5.917097 4.207529 6.042229 6.359987 3.961293 4.461959 2.473795 4.292730 6.918574 6.725520 6.398654 5.761314 7.336619 0.000000 10.905221 6.150739 6.374899 8.035166 5.951603 3.249661 5.004592 2.159665 4.585420 5.701969 7.126253 6.391002 8.409251 7.200214 7.201116 8.564373 2.194800 9.644074 3.173511 6.842412 8.560291 9.153315 1.079112 5.700454 6.621371 7.277762 7.119813 8.563467 8.490531 6.901938 9.271684 2.754058 9.715950 9.798139 10.550688 4.185479 9.263192 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537225 0.1667908 0.1114639 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= 604 RedAO= T EigKep= 1.37D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.08D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21421921451 -1580.21421921 1 1.574843890798e+03 -7.922910338133e+03 2.664247359812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. PT785.300S Sat Dec 18 11:11:06 2021 GINC-BELVIS28 PAULAPLA 18-Dec-2021 0 Wavefunction triflumizole_E CONF173 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2142192 RMSD=3.894e-09 Dipole=-0.3448425,2.3015817,0.8408314 Quadrupole=-15.4349179,7.2649442,8.1699738,8.0376556,6.0113018,3.7562563 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7911156848 1.9020852227 -0.2072334438 0 -1.4052561943 -3.117030116 -0.5283774674 0 -0.7332982331 -2.3992749952 1.4108073552 0 -2.8458983448 -2.7381542444 1.0478968201 0 2.4368834235 1.7576810477 0.0470886378 0 2.7278531453 -1.1452292175 -0.5601844461 0 0.4634438099 -0.8448139022 -0.7078058139 0 4.8714071198 -1.728504105 -0.6775510796 0 1.5623045643 -0.4348100918 -0.2160146243 0 1.7474835615 0.7256174525 0.7386807875 0 2.8144508012 2.8704994572 0.8773706769 0 -0.7474163468 -0.1681364143 -0.5353751634 0 1.644968304 3.7760602381 1.2496822919 0 -1.8602669796 -0.8419729674 0.0048752673 0 -0.9192616235 1.1471689018 -0.9883566689 0 -3.095394662 -0.2062769052 0.1124685266 0 2.7932954315 -2.2597074962 -1.394195144 0 2.1210652745 5.0067232813 2.0254721229 0 4.0246172103 -0.8762982918 -0.163548707 0 -1.7140996137 -2.2618525994 0.4798130826 0 -2.1502049598 1.7836915369 -0.8925449296 0 -3.2270022091 1.1006988498 -0.3382365371 0 4.1094594834 -2.5987398263 -1.4484992344 0 2.318644815 0.3889863842 1.6140858369 0 0.7664693973 1.0521331002 1.08911188 0 3.5464522351 3.4236088818 0.2834586565 0 3.3211722462 2.4968908092 1.7781728761 0 1.1353390589 4.0824645603 0.3298534185 0 0.9180691411 3.22187955 1.8521645319 0 -0.0750309689 1.6664300123 -1.4250872154 0 -3.9423982901 -0.7244020951 0.5404118426 0 1.9110193044 -2.6820674666 -1.8416643187 0 2.6231956494 4.7201411504 2.9554397471 0 2.8262798539 5.5998366431 1.4340234446 0 1.2795415832 5.6536321624 2.2881221129 0 4.2722141338 -0.0469594845 0.4774366128 0 -2.2659413088 2.8009943356 -1.2452548965 0 4.5616452638 -3.4146914142 -1.9909331041 Gaussian 16 18-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF17 #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 triflumizole_E CONF173 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2103.6463368027 38 38 38 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 -0.0394189340 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.062895 0.000000 6.130713 2.174198 0.000000 5.185658 2.168787 2.170166 0.000000 7.233913 6.233459 5.402783 7.008704 0.000000 8.120689 4.579476 4.175764 6.015816 2.979989 0.000000 5.950330 2.947406 2.887397 4.197496 3.352210 2.289015 0.000000 10.332798 6.430145 6.018629 7.972037 4.313409 2.224592 4.495772 0.000000 6.769572 4.012268 3.431540 5.131775 2.375106 1.407712 1.271793 3.582851 0.000000 6.710597 5.129439 4.046107 5.761292 1.420819 2.479565 2.491453 4.217502 1.514043 0.000000 7.743309 7.458724 6.375077 7.970297 1.438850 4.266162 4.673711 5.272541 3.699788 2.399619 0.000000 4.554668 3.021386 2.960710 3.676325 3.766670 3.610100 1.397786 5.833193 2.346895 2.940500 4.890405 0.000000 6.859852 7.744680 6.619432 7.914770 2.479358 5.354190 5.155603 6.665161 4.459432 3.094646 1.525236 4.946375 0.000000 4.020537 2.380605 2.381574 2.377996 5.022498 4.632721 2.430546 6.824008 3.453776 4.001459 6.032967 1.408674 5.929793 0.000000 4.021356 4.316383 4.285771 4.791033 3.564910 4.328957 2.441020 6.472862 3.042588 3.204980 4.515685 1.401696 4.300600 2.414267 0.000000 2.724494 3.426330 3.474827 2.710660 5.870903 5.936692 3.707548 8.149309 4.674857 4.971322 6.706557 2.436013 6.294705 1.393279 2.789119 0.000000 8.732279 4.371782 4.508257 6.163865 4.282959 1.393527 2.810918 2.261483 2.496738 3.815108 5.610658 4.201057 6.688739 5.061918 5.055155 6.415862 0.000000 7.899493 9.216966 7.960780 9.252541 3.817069 6.700771 6.667759 7.761057 5.911579 4.485896 2.522374 6.447116 1.530702 7.358061 5.763932 7.618819 8.058972 0.000000 9.243293 5.885364 5.237921 7.220671 3.082712 1.382476 3.602661 1.306716 2.502129 2.926686 4.072654 4.838600 5.413353 5.887394 5.405244 7.156793 2.223615 6.559365 0.000000 5.222877 1.357631 1.359267 1.352978 5.794356 4.696742 2.856595 6.707671 3.815375 4.579798 6.856155 2.519669 6.952153 1.504323 3.795882 2.503659 4.881447 8.362401 5.938564 0.000000 2.730948 4.970376 4.980990 4.969547 4.682410 5.699517 3.711378 7.853966 4.377462 4.355731 5.381595 2.430024 4.791869 2.789900 1.389087 2.421448 6.406163 6.094793 6.762796 4.294180 0.000000 1.762337 4.598277 4.639777 4.099195 5.714867 6.368183 4.188197 8.585089 5.030923 5.103523 6.411634 2.792338 5.780583 2.399930 2.398016 1.388755 6.975053 7.031783 7.518312 3.776881 1.390406 0.000000 10.050791 5.614921 5.627408 7.391105 4.900275 2.193315 4.113188 1.390049 3.562248 4.627530 6.082705 5.507347 7.347923 6.390318 6.287416 7.750511 1.360213 8.594490 2.150605 6.143755 7.661474 8.291092 0.000000 7.493688 5.545245 4.138850 6.063999 2.083935 2.692345 3.217952 4.031372 2.144751 1.098126 2.635618 3.785670 3.472593 4.644149 4.222746 5.649869 4.036165 4.640234 2.769706 4.957474 5.310275 5.922187 4.638206 0.000000 5.769721 4.971377 3.776905 5.236141 2.091386 3.375738 2.630427 5.263417 2.132536 1.091697 2.746911 2.533745 2.866587 3.415106 2.677050 4.177490 4.609027 4.283746 3.987923 4.184133 3.601268 4.241167 5.562726 1.767657 0.000000 8.489455 8.243692 7.313902 8.911444 2.015522 4.717639 5.357889 5.405859 4.367346 3.274549 1.092926 5.657599 2.161817 6.892417 5.171295 7.570960 5.973429 2.751834 4.349444 7.748318 6.043527 7.187635 6.291688 3.533697 3.741828 0.000000 8.372864 7.692555 6.367584 8.122300 2.079676 4.368636 5.051108 5.127160 3.957938 2.587363 1.098997 5.385934 2.173761 6.414040 5.239915 7.159191 5.741759 2.792968 3.955189 7.048783 6.130037 7.021904 6.082620 2.339925 3.014737 1.773056 0.000000 6.337616 7.682702 6.831780 7.930112 2.679289 5.536881 5.079986 6.981434 4.570125 3.436609 2.141974 4.728742 1.095304 5.773158 3.817725 6.028239 6.778223 2.168187 5.760269 6.956447 4.192066 5.326095 7.526382 4.085492 3.145703 2.499942 3.064236 0.000000 6.211100 7.158673 5.875303 7.094808 2.776504 5.307201 4.826813 6.821630 4.250151 2.856414 2.161008 4.468377 1.094753 5.257996 3.968472 5.557580 6.641018 2.159375 5.523477 6.235622 4.360748 5.145763 7.413431 3.169160 2.305001 3.067561 2.511173 1.762170 0.000000 4.876490 5.045303 5.000557 5.761399 2.912961 4.063206 2.666607 6.045795 2.925395 2.981372 3.885898 2.146934 3.816193 3.394694 1.083093 3.872171 4.862387 5.280791 4.986388 4.663325 2.145623 3.381748 5.975130 4.074079 2.721522 4.372865 4.741807 3.222117 3.761124 0.000000 2.859673 3.647474 3.723051 2.348415 6.862896 6.773527 4.580829 8.954039 5.563973 5.875085 7.661062 3.416820 7.209431 2.153112 3.870306 1.081205 7.174220 8.474479 7.999498 2.707903 3.399390 2.148210 8.503018 6.449269 5.062666 8.564748 8.041656 6.995264 6.396716 4.953362 0.000000 8.282779 3.593271 4.201304 5.566056 4.853379 2.161314 2.599348 3.320894 2.795444 4.277527 6.248227 3.885038 7.164818 4.584567 4.837528 5.917124 1.075652 8.609086 3.247179 4.325197 6.110432 6.555065 2.234874 4.641092 4.883001 6.668588 6.474053 7.146752 7.034693 4.798683 6.615832 0.000000 8.539084 9.475582 8.021099 9.443298 4.155645 6.839089 7.003758 7.735509 6.144683 4.651571 2.788570 6.887821 2.181244 7.729449 6.392860 8.065628 8.225968 1.095036 6.558369 8.584235 6.798167 7.627154 8.670045 4.544324 4.514963 3.110126 2.610741 3.084486 2.523779 5.982858 8.864673 8.849412 0.000000 8.625068 9.886389 8.755394 10.091818 4.103337 7.034377 7.190546 7.895940 6.382572 5.040369 2.785549 7.065363 2.180743 8.093398 6.302639 8.397838 8.352984 1.094953 6.777062 9.128621 6.688893 7.747604 8.784768 5.238614 5.004337 2.564842 3.160954 2.526042 3.077465 5.662491 9.306425 8.953087 1.769128 0.000000 7.560012 9.595068 8.346887 9.432894 4.641132 7.512321 7.202180 8.728840 6.589369 5.187009 3.477354 6.780390 2.176504 7.567331 5.989846 7.629683 8.858434 1.093452 7.495740 8.653714 6.070934 6.923576 9.490649 5.408378 4.782746 3.759064 3.793853 2.514792 2.496826 5.614318 8.426296 9.324044 1.766953 1.767704 0.000000 9.295778 6.532279 5.608897 7.631217 2.609668 2.160533 4.067936 2.126175 2.823989 2.653185 3.285816 5.122222 4.702581 6.201829 5.525026 7.378363 3.253684 5.706449 1.077019 6.382923 6.817301 7.630248 3.201141 2.301837 3.724567 3.550944 3.011241 5.187862 4.881135 5.045180 8.242739 4.230516 5.620054 5.906953 6.688155 0.000000 2.874375 6.023098 6.037091 6.023044 4.987506 6.401561 4.585882 8.472331 5.117151 4.934650 5.506428 3.409631 4.740325 3.872804 2.148181 3.402218 7.157427 5.899892 7.366390 5.377063 1.082915 2.153445 8.357283 5.917097 4.207529 6.042229 6.359987 3.961293 4.461959 2.473795 4.292730 6.918574 6.725520 6.398654 5.761314 7.336619 0.000000 10.905221 6.150739 6.374899 8.035166 5.951603 3.249661 5.004592 2.159665 4.585420 5.701969 7.126253 6.391002 8.409251 7.200214 7.201116 8.564373 2.194800 9.644074 3.173511 6.842412 8.560291 9.153315 1.079112 5.700454 6.621371 7.277762 7.119813 8.563467 8.490531 6.901938 9.271684 2.754058 9.715950 9.798139 10.550688 4.185479 9.263192 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537225 0.1667908 0.1114639 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= 604 RedAO= T EigKep= 1.37D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.08D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21421921451 -1580.21421921449 0.000000000018 -1580.21421921 2 1.574843890469e+03 -7.922910337867e+03 2.664247359875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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 3.9458 314.22 0.2676 0.000 88 90 -0.10170 89 90 0.67775 -1580.06921484 2 Singlet-A 4.2287 293.20 0.0371 0.000 88 90 0.69045 89 90 0.10931 3 Singlet-A 4.6280 267.90 0.0251 0.000 85 90 -0.15791 85 92 0.12900 86 90 0.18270 88 91 -0.11425 89 91 0.62751 4 Singlet-A 4.7921 258.72 0.0039 0.000 87 90 0.69246 5 Singlet-A 5.0633 244.87 0.0075 0.000 85 90 0.13224 86 90 0.11715 88 91 0.66492 89 91 0.12381 6 Singlet-A 5.1109 242.59 0.4560 0.000 84 90 0.17094 85 90 0.38239 86 90 0.42775 88 91 -0.16559 89 90 0.10161 89 92 -0.27136 7 Singlet-A 5.2614 235.65 0.0945 0.000 84 90 0.58387 89 92 0.33556 8 Singlet-A 5.3330 232.49 0.0793 0.000 84 90 -0.21667 85 90 -0.34571 86 90 0.47970 88 92 -0.11126 89 91 -0.18571 89 92 0.15826 9 Singlet-A 5.4891 225.87 0.0687 0.000 83 90 0.14327 84 90 -0.16240 85 90 0.35952 85 91 -0.11602 86 91 0.14126 88 92 -0.31684 89 92 0.38829 10 Singlet-A 5.5238 224.46 0.0387 0.000 83 90 0.10637 85 90 0.10992 88 92 0.61098 89 92 0.27686 PT37399S Sat Dec 18 11:50:12 2021 GINC-BELVIS28 PAULAPLA 18-Dec-2021 0 Electronic spectrum triflumizole_E CONF173 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2142192 RMSD=1.519e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7911156848 1.9020852227 -0.2072334438 0 -1.4052561943 -3.117030116 -0.5283774674 0 -0.7332982331 -2.3992749952 1.4108073552 0 -2.8458983448 -2.7381542444 1.0478968201 0 2.4368834235 1.7576810477 0.0470886378 0 2.7278531453 -1.1452292175 -0.5601844461 0 0.4634438099 -0.8448139022 -0.7078058139 0 4.8714071198 -1.728504105 -0.6775510796 0 1.5623045643 -0.4348100918 -0.2160146243 0 1.7474835615 0.7256174525 0.7386807875 0 2.8144508012 2.8704994572 0.8773706769 0 -0.7474163468 -0.1681364143 -0.5353751634 0 1.644968304 3.7760602381 1.2496822919 0 -1.8602669796 -0.8419729674 0.0048752673 0 -0.9192616235 1.1471689018 -0.9883566689 0 -3.095394662 -0.2062769052 0.1124685266 0 2.7932954315 -2.2597074962 -1.394195144 0 2.1210652745 5.0067232813 2.0254721229 0 4.0246172103 -0.8762982918 -0.163548707 0 -1.7140996137 -2.2618525994 0.4798130826 0 -2.1502049598 1.7836915369 -0.8925449296 0 -3.2270022091 1.1006988498 -0.3382365371 0 4.1094594834 -2.5987398263 -1.4484992344 0 2.318644815 0.3889863842 1.6140858369 0 0.7664693973 1.0521331002 1.08911188 0 3.5464522351 3.4236088818 0.2834586565 0 3.3211722462 2.4968908092 1.7781728761 0 1.1353390589 4.0824645603 0.3298534185 0 0.9180691411 3.22187955 1.8521645319 0 -0.0750309689 1.6664300123 -1.4250872154 0 -3.9423982901 -0.7244020951 0.5404118426 0 1.9110193044 -2.6820674666 -1.8416643187 0 2.6231956494 4.7201411504 2.9554397471 0 2.8262798539 5.5998366431 1.4340234446 0 1.2795415832 5.6536321624 2.2881221129 0 4.2722141338 -0.0469594845 0.4774366128 0 -2.2659413088 2.8009943356 -1.2452548965 0 4.5616452638 -3.4146914142 -1.9909331041 Gaussian 16 18-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF17 #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 triflumizole_E CONF173 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2103.6463368027 38 38 38 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 -0.0394189340 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.062895 0.000000 6.130713 2.174198 0.000000 5.185658 2.168787 2.170166 0.000000 7.233913 6.233459 5.402783 7.008704 0.000000 8.120689 4.579476 4.175764 6.015816 2.979989 0.000000 5.950330 2.947406 2.887397 4.197496 3.352210 2.289015 0.000000 10.332798 6.430145 6.018629 7.972037 4.313409 2.224592 4.495772 0.000000 6.769572 4.012268 3.431540 5.131775 2.375106 1.407712 1.271793 3.582851 0.000000 6.710597 5.129439 4.046107 5.761292 1.420819 2.479565 2.491453 4.217502 1.514043 0.000000 7.743309 7.458724 6.375077 7.970297 1.438850 4.266162 4.673711 5.272541 3.699788 2.399619 0.000000 4.554668 3.021386 2.960710 3.676325 3.766670 3.610100 1.397786 5.833193 2.346895 2.940500 4.890405 0.000000 6.859852 7.744680 6.619432 7.914770 2.479358 5.354190 5.155603 6.665161 4.459432 3.094646 1.525236 4.946375 0.000000 4.020537 2.380605 2.381574 2.377996 5.022498 4.632721 2.430546 6.824008 3.453776 4.001459 6.032967 1.408674 5.929793 0.000000 4.021356 4.316383 4.285771 4.791033 3.564910 4.328957 2.441020 6.472862 3.042588 3.204980 4.515685 1.401696 4.300600 2.414267 0.000000 2.724494 3.426330 3.474827 2.710660 5.870903 5.936692 3.707548 8.149309 4.674857 4.971322 6.706557 2.436013 6.294705 1.393279 2.789119 0.000000 8.732279 4.371782 4.508257 6.163865 4.282959 1.393527 2.810918 2.261483 2.496738 3.815108 5.610658 4.201057 6.688739 5.061918 5.055155 6.415862 0.000000 7.899493 9.216966 7.960780 9.252541 3.817069 6.700771 6.667759 7.761057 5.911579 4.485896 2.522374 6.447116 1.530702 7.358061 5.763932 7.618819 8.058972 0.000000 9.243293 5.885364 5.237921 7.220671 3.082712 1.382476 3.602661 1.306716 2.502129 2.926686 4.072654 4.838600 5.413353 5.887394 5.405244 7.156793 2.223615 6.559365 0.000000 5.222877 1.357631 1.359267 1.352978 5.794356 4.696742 2.856595 6.707671 3.815375 4.579798 6.856155 2.519669 6.952153 1.504323 3.795882 2.503659 4.881447 8.362401 5.938564 0.000000 2.730948 4.970376 4.980990 4.969547 4.682410 5.699517 3.711378 7.853966 4.377462 4.355731 5.381595 2.430024 4.791869 2.789900 1.389087 2.421448 6.406163 6.094793 6.762796 4.294180 0.000000 1.762337 4.598277 4.639777 4.099195 5.714867 6.368183 4.188197 8.585089 5.030923 5.103523 6.411634 2.792338 5.780583 2.399930 2.398016 1.388755 6.975053 7.031783 7.518312 3.776881 1.390406 0.000000 10.050791 5.614921 5.627408 7.391105 4.900275 2.193315 4.113188 1.390049 3.562248 4.627530 6.082705 5.507347 7.347923 6.390318 6.287416 7.750511 1.360213 8.594490 2.150605 6.143755 7.661474 8.291092 0.000000 7.493688 5.545245 4.138850 6.063999 2.083935 2.692345 3.217952 4.031372 2.144751 1.098126 2.635618 3.785670 3.472593 4.644149 4.222746 5.649869 4.036165 4.640234 2.769706 4.957474 5.310275 5.922187 4.638206 0.000000 5.769721 4.971377 3.776905 5.236141 2.091386 3.375738 2.630427 5.263417 2.132536 1.091697 2.746911 2.533745 2.866587 3.415106 2.677050 4.177490 4.609027 4.283746 3.987923 4.184133 3.601268 4.241167 5.562726 1.767657 0.000000 8.489455 8.243692 7.313902 8.911444 2.015522 4.717639 5.357889 5.405859 4.367346 3.274549 1.092926 5.657599 2.161817 6.892417 5.171295 7.570960 5.973429 2.751834 4.349444 7.748318 6.043527 7.187635 6.291688 3.533697 3.741828 0.000000 8.372864 7.692555 6.367584 8.122300 2.079676 4.368636 5.051108 5.127160 3.957938 2.587363 1.098997 5.385934 2.173761 6.414040 5.239915 7.159191 5.741759 2.792968 3.955189 7.048783 6.130037 7.021904 6.082620 2.339925 3.014737 1.773056 0.000000 6.337616 7.682702 6.831780 7.930112 2.679289 5.536881 5.079986 6.981434 4.570125 3.436609 2.141974 4.728742 1.095304 5.773158 3.817725 6.028239 6.778223 2.168187 5.760269 6.956447 4.192066 5.326095 7.526382 4.085492 3.145703 2.499942 3.064236 0.000000 6.211100 7.158673 5.875303 7.094808 2.776504 5.307201 4.826813 6.821630 4.250151 2.856414 2.161008 4.468377 1.094753 5.257996 3.968472 5.557580 6.641018 2.159375 5.523477 6.235622 4.360748 5.145763 7.413431 3.169160 2.305001 3.067561 2.511173 1.762170 0.000000 4.876490 5.045303 5.000557 5.761399 2.912961 4.063206 2.666607 6.045795 2.925395 2.981372 3.885898 2.146934 3.816193 3.394694 1.083093 3.872171 4.862387 5.280791 4.986388 4.663325 2.145623 3.381748 5.975130 4.074079 2.721522 4.372865 4.741807 3.222117 3.761124 0.000000 2.859673 3.647474 3.723051 2.348415 6.862896 6.773527 4.580829 8.954039 5.563973 5.875085 7.661062 3.416820 7.209431 2.153112 3.870306 1.081205 7.174220 8.474479 7.999498 2.707903 3.399390 2.148210 8.503018 6.449269 5.062666 8.564748 8.041656 6.995264 6.396716 4.953362 0.000000 8.282779 3.593271 4.201304 5.566056 4.853379 2.161314 2.599348 3.320894 2.795444 4.277527 6.248227 3.885038 7.164818 4.584567 4.837528 5.917124 1.075652 8.609086 3.247179 4.325197 6.110432 6.555065 2.234874 4.641092 4.883001 6.668588 6.474053 7.146752 7.034693 4.798683 6.615832 0.000000 8.539084 9.475582 8.021099 9.443298 4.155645 6.839089 7.003758 7.735509 6.144683 4.651571 2.788570 6.887821 2.181244 7.729449 6.392860 8.065628 8.225968 1.095036 6.558369 8.584235 6.798167 7.627154 8.670045 4.544324 4.514963 3.110126 2.610741 3.084486 2.523779 5.982858 8.864673 8.849412 0.000000 8.625068 9.886389 8.755394 10.091818 4.103337 7.034377 7.190546 7.895940 6.382572 5.040369 2.785549 7.065363 2.180743 8.093398 6.302639 8.397838 8.352984 1.094953 6.777062 9.128621 6.688893 7.747604 8.784768 5.238614 5.004337 2.564842 3.160954 2.526042 3.077465 5.662491 9.306425 8.953087 1.769128 0.000000 7.560012 9.595068 8.346887 9.432894 4.641132 7.512321 7.202180 8.728840 6.589369 5.187009 3.477354 6.780390 2.176504 7.567331 5.989846 7.629683 8.858434 1.093452 7.495740 8.653714 6.070934 6.923576 9.490649 5.408378 4.782746 3.759064 3.793853 2.514792 2.496826 5.614318 8.426296 9.324044 1.766953 1.767704 0.000000 9.295778 6.532279 5.608897 7.631217 2.609668 2.160533 4.067936 2.126175 2.823989 2.653185 3.285816 5.122222 4.702581 6.201829 5.525026 7.378363 3.253684 5.706449 1.077019 6.382923 6.817301 7.630248 3.201141 2.301837 3.724567 3.550944 3.011241 5.187862 4.881135 5.045180 8.242739 4.230516 5.620054 5.906953 6.688155 0.000000 2.874375 6.023098 6.037091 6.023044 4.987506 6.401561 4.585882 8.472331 5.117151 4.934650 5.506428 3.409631 4.740325 3.872804 2.148181 3.402218 7.157427 5.899892 7.366390 5.377063 1.082915 2.153445 8.357283 5.917097 4.207529 6.042229 6.359987 3.961293 4.461959 2.473795 4.292730 6.918574 6.725520 6.398654 5.761314 7.336619 0.000000 10.905221 6.150739 6.374899 8.035166 5.951603 3.249661 5.004592 2.159665 4.585420 5.701969 7.126253 6.391002 8.409251 7.200214 7.201116 8.564373 2.194800 9.644074 3.173511 6.842412 8.560291 9.153315 1.079112 5.700454 6.621371 7.277762 7.119813 8.563467 8.490531 6.901938 9.271684 2.754058 9.715950 9.798139 10.550688 4.185479 9.263192 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537225 0.1667908 0.1114639 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= 1040 RedAO= T EigKep= 1.19D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.27D-07 NBFU= 1036 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= 1158 1158 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21848421735 -1580.25638055016 -0.037896332809 -1580.29444552649 -0.038064976325 -1580.29499900542 -0.000553478933 -1580.29504176260 -0.000042757178 -1580.29504521946 -0.000003456857 -1580.29504633260 -0.000001113139 -1580.29504637335 -0.000000040753 -1580.29504638147 -0.000000008119 -1580.29504638187 -0.000000000400 -1580.29504638185 0.000000000020 -1580.29504638178 0.000000000065 -1580.29504638 12 1.574458081326e+03 -7.923090524319e+03 2.664732528302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 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. PT34699.800S Sat Dec 18 12:26:26 2021 GINC-BELVIS28 PAULAPLA 18-Dec-2021 0 Single Point triflumizole_E CONF173 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2950464 RMSD=2.882e-09 Dipole=-0.2815586,2.2298751,0.8053536 Quadrupole=-15.3336913,7.1728507,8.1608406,8.1079813,5.8248158,3.590445 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7911156848 1.9020852227 -0.2072334438 0 -1.4052561943 -3.117030116 -0.5283774674 0 -0.7332982331 -2.3992749952 1.4108073552 0 -2.8458983448 -2.7381542444 1.0478968201 0 2.4368834235 1.7576810477 0.0470886378 0 2.7278531453 -1.1452292175 -0.5601844461 0 0.4634438099 -0.8448139022 -0.7078058139 0 4.8714071198 -1.728504105 -0.6775510796 0 1.5623045643 -0.4348100918 -0.2160146243 0 1.7474835615 0.7256174525 0.7386807875 0 2.8144508012 2.8704994572 0.8773706769 0 -0.7474163468 -0.1681364143 -0.5353751634 0 1.644968304 3.7760602381 1.2496822919 0 -1.8602669796 -0.8419729674 0.0048752673 0 -0.9192616235 1.1471689018 -0.9883566689 0 -3.095394662 -0.2062769052 0.1124685266 0 2.7932954315 -2.2597074962 -1.394195144 0 2.1210652745 5.0067232813 2.0254721229 0 4.0246172103 -0.8762982918 -0.163548707 0 -1.7140996137 -2.2618525994 0.4798130826 0 -2.1502049598 1.7836915369 -0.8925449296 0 -3.2270022091 1.1006988498 -0.3382365371 0 4.1094594834 -2.5987398263 -1.4484992344 0 2.318644815 0.3889863842 1.6140858369 0 0.7664693973 1.0521331002 1.08911188 0 3.5464522351 3.4236088818 0.2834586565 0 3.3211722462 2.4968908092 1.7781728761 0 1.1353390589 4.0824645603 0.3298534185 0 0.9180691411 3.22187955 1.8521645319 0 -0.0750309689 1.6664300123 -1.4250872154 0 -3.9423982901 -0.7244020951 0.5404118426 0 1.9110193044 -2.6820674666 -1.8416643187 0 2.6231956494 4.7201411504 2.9554397471 0 2.8262798539 5.5998366431 1.4340234446 0 1.2795415832 5.6536321624 2.2881221129 0 4.2722141338 -0.0469594845 0.4774366128 0 -2.2659413088 2.8009943356 -1.2452548965 0 4.5616452638 -3.4146914142 -1.9909331041