Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization prothioconazole CONF14 octanol EM64L-G16RevC.01 11-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 89 89 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3OS)] C1[X(C14H15Cl2N3OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 329.1402999999998 0 1 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2838019/Gau-1964.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2838019/" chk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF14/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 prothioconazole CONF14 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 35 35 32 16 14 14 14 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 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 (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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 19 19 20 20 21 8 15 17 11 30 6 12 17 18 31 17 18 9 10 11 10 22 23 24 25 12 13 26 27 14 28 29 15 16 19 20 32 33 21 34 21 35 36 1.7848 1.7352 1.6807 1.3967 0.9779 1.3501 1.4461 1.3534 1.3207 1.0109 1.355 1.3104 1.489 1.4948 1.5305 1.4987 1.0815 1.0819 1.0821 1.0831 1.5426 1.543 1.0889 1.0916 1.499 1.0922 1.0907 1.3937 1.3948 1.3887 1.3845 1.0831 1.0784 1.3853 1.0818 1.3872 1.082 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 12 5 5 18 17 1 1 1 9 10 8 8 10 10 22 8 8 9 9 24 4 4 4 8 8 12 5 5 5 11 11 26 11 11 11 14 14 28 13 13 15 2 2 14 14 14 20 3 3 5 6 6 7 15 15 21 16 16 21 19 19 20 4 5 5 5 6 6 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 12 17 17 18 31 31 18 9 10 11 11 11 22 23 22 23 23 24 25 24 25 25 8 12 13 12 13 13 11 26 27 26 27 27 14 28 29 28 29 29 15 16 16 14 19 19 20 32 32 5 7 7 7 33 33 21 34 34 21 35 35 20 36 36 110.5001 122.6795 107.1661 129.9494 106.7942 122.5545 130.4958 106.1766 115.6854 115.43 112.7592 121.935 121.2787 117.4105 117.6627 118.4371 118.2187 114.4793 117.6784 118.0797 118.2229 118.2746 114.3148 107.766 112.1918 107.8998 110.4627 112.5888 105.9681 115.1434 107.3686 107.3761 110.605 109.3634 106.5988 113.5123 107.6889 109.7148 110.4099 109.0971 106.1539 123.4656 119.5469 116.9868 120.7557 117.4249 121.7973 122.0596 118.5602 119.3802 124.1324 127.6127 108.2504 111.6095 122.0165 126.3736 119.7571 120.0847 120.1579 119.6229 119.9237 120.4532 119.7587 119.6282 120.6096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 30 30 30 12 12 17 17 6 6 6 17 17 17 6 6 12 12 5 5 31 31 18 18 17 17 1 1 11 11 1 1 11 11 1 1 1 9 9 9 10 10 10 22 22 23 23 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 11 11 28 28 29 29 13 13 16 16 13 13 15 15 2 2 14 14 14 14 32 32 15 15 34 34 16 16 35 35 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 11 11 11 6 6 6 6 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 13 18 31 18 31 11 26 27 11 26 27 3 7 3 7 7 33 7 33 3 5 6 33 22 23 22 23 24 25 24 25 4 12 13 4 12 13 4 12 13 24 25 24 25 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 2 19 2 19 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 -100.1178 21.6972 138.0552 -175.1625 8.9336 0.1077 -175.7962 -103.3245 20.3268 134.6262 82.5742 -153.7746 -39.4752 178.8411 -0.4316 -6.3532 174.3741 0.2721 -179.5 175.7311 -4.041 -178.6529 0.5872 -0.5354 179.2246 145.407 2.3876 1.7377 -141.2817 -1.8259 -145.6122 140.3659 -3.4204 -178.1718 58.9473 -59.2992 -33.5509 -156.4318 85.3216 38.7247 -84.1562 157.5972 -145.7549 -0.7405 -0.128 144.8863 -76.6963 161.3815 44.2765 43.5654 -78.3568 164.5383 165.7882 43.8659 -73.239 52.1721 -70.3713 174.5101 -66.6222 170.8344 55.7158 172.5215 49.9781 -65.1405 -90.2519 89.4354 30.775 -149.5376 147.0686 -33.244 -3.3016 178.4524 177.0036 -1.2424 -178.3867 1.5801 1.3207 -178.7126 -178.1072 1.7115 0.1947 -179.9867 -0.3456 179.806 179.6879 -0.1604 0.833 -179.8482 -178.9856 0.3332 -0.7596 179.9284 179.0879 -0.2241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 597 A 576 A 924 597 2218.0846118028 36 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= 576 RedAO= T EigKep= 1.42D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 8.68D-07 NBFU= 574 Berny optimization. local minimum Step number 23 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00266 0.00609 0.00904 0.00992 0.01168 0.01266 0.01664 0.01815 0.02159 0.02232 0.02250 0.02260 0.02263 0.02270 0.02274 0.02283 0.02486 0.02777 0.02819 0.03074 0.03142 0.03184 0.03209 0.03659 0.03922 0.04246 0.04956 0.05343 0.05440 0.05588 0.06364 0.07288 0.08171 0.09326 0.09740 0.10023 0.10669 0.12115 0.13381 0.14181 0.15588 0.15917 0.15999 0.16003 0.16013 0.16040 0.16107 0.17084 0.17371 0.18418 0.19293 0.19913 0.21753 0.22016 0.22743 0.23332 0.24451 0.24710 0.25028 0.25409 0.25909 0.26040 0.27794 0.28565 0.29198 0.29602 0.30296 0.31955 0.32559 0.33624 0.33877 0.34579 0.34797 0.35009 0.35147 0.35681 0.35743 0.35745 0.35758 0.35772 0.35786 0.35822 0.35863 0.36199 0.37210 0.39178 0.42815 0.43218 0.44762 0.46001 0.46556 0.47096 0.47749 0.47902 0.48421 0.49529 0.50611 0.54336 0.57264 0.59878 0.62958 -7.89190177e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.44220 3.34837 3.21218 2.68439 1.85282 2.58648 2.76005 2.58519 2.51764 1.91598 2.59230 2.49446 2.83121 2.84210 2.91476 2.85721 2.04469 2.04558 2.04583 2.04660 2.92948 2.93371 2.05832 2.06159 2.85064 2.06196 2.06183 2.64654 2.65056 2.63401 2.62743 2.04816 2.04036 2.62968 2.04657 2.63429 2.04881 2.04874 1.92785 2.12875 1.86682 2.28597 1.86497 2.13227 2.28504 1.85544 2.01683 2.00887 1.97022 2.12773 2.11942 2.02931 2.04780 2.06193 2.06273 2.01708 2.04541 2.04473 2.06310 2.06212 2.01165 1.87505 1.93828 1.87487 1.94148 1.97825 1.85574 2.00681 1.86884 1.87303 1.92799 1.89695 1.88621 1.99806 1.86611 1.89890 1.92437 1.90209 1.86993 2.16096 2.08654 2.03569 2.11138 2.03839 2.13301 2.13109 2.06602 2.08607 2.17360 2.22159 1.88788 1.94964 2.12728 2.20626 2.08699 2.09172 2.10446 2.08985 2.09264 2.10069 2.08938 2.08741 2.10633 -1.70449 0.42224 2.44474 -3.08395 0.09889 0.00251 -3.09784 -1.78615 0.36301 2.38462 1.42531 -2.70871 -0.68710 3.11974 -0.00630 -0.08381 3.07334 0.00240 -3.13652 3.09778 -0.04114 -3.11782 0.00767 -0.00627 3.13251 2.54072 0.04776 0.03331 -2.45965 -0.03385 -2.53646 2.44713 -0.05548 -3.10134 1.05712 -1.03293 -0.57875 -2.70348 1.48966 0.68768 -1.43706 2.75608 -2.57727 -0.01619 -0.00561 2.55547 -1.31759 2.84833 0.78170 0.76991 -1.34735 2.86921 2.93131 0.81405 -1.25258 0.91458 -1.22212 3.04695 -1.15393 2.99256 0.97844 2.99092 0.85422 -1.15990 -1.62824 1.51479 0.47649 -2.66367 2.52431 -0.61584 -0.05557 3.11761 3.08462 -0.02539 -3.11864 0.01877 0.02429 -3.12148 -3.10396 0.03225 0.00729 -3.13968 -0.00514 3.13812 3.14068 0.00076 0.01307 -3.14073 -3.12310 0.00628 -0.01412 3.13982 3.12579 -0.00346 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00004 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00003 -0.00004 -0.00004 0.00002 -0.00006 0.00005 0.00008 -0.00002 0.00004 -0.00004 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00006 0.00010 0.00059 0.00147 -0.00020 0.00068 -0.00047 -0.00061 -0.00052 0.00053 0.00039 0.00047 0.00010 0.00015 -0.00078 -0.00073 0.00018 0.00019 -0.00081 -0.00080 0.00001 -0.00004 -0.00009 -0.00010 -0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00004 0.00004 0.00003 -0.00003 -0.00004 -0.00005 -0.00006 -0.00007 -0.00008 -0.00009 -0.00010 -0.00010 -0.00002 -0.00004 -0.00003 -0.00005 -0.00008 0.00005 -0.00004 -0.00006 0.00007 -0.00002 -0.00009 0.00004 -0.00005 0.00007 0.00003 0.00000 0.00007 0.00002 -0.00000 0.00008 0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00004 0.00006 0.00007 -0.00008 -0.00004 -0.00009 -0.00005 0.00005 0.00001 0.00006 0.00002 0.00006 0.00003 0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00001 -0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00003 -0.00002 -0.00004 -0.00001 -0.00004 0.00006 0.00002 -0.00001 -0.00007 0.00004 -0.00000 0.00003 -0.00012 0.00001 0.00005 0.00002 0.00003 0.00002 -0.00002 0.00005 -0.00002 0.00009 -0.00005 -0.00007 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00006 0.00001 0.00006 -0.00023 0.00030 0.00004 0.00058 0.00000 0.00015 0.00009 -0.00035 -0.00020 -0.00026 0.00015 -0.00010 0.00046 0.00021 0.00003 -0.00006 -0.00057 -0.00066 -0.00015 0.00011 -0.00009 0.00000 0.00010 0.00013 0.00001 0.00004 -0.00000 0.00007 -0.00009 -0.00002 0.00011 0.00017 0.00011 0.00020 0.00026 0.00020 0.00022 0.00028 0.00023 -0.00006 0.00006 0.00001 0.00012 0.00013 -0.00000 0.00006 -0.00001 -0.00013 -0.00007 0.00006 -0.00007 -0.00001 -0.00027 -0.00023 -0.00023 -0.00018 -0.00014 -0.00013 -0.00023 -0.00019 -0.00019 0.00015 0.00005 0.00011 0.00001 0.00009 -0.00001 -0.00003 -0.00007 0.00007 0.00003 0.00004 0.00007 -0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00000 -0.00000 -0.00004 -0.00001 -0.00005 0.00005 -0.00004 -0.00003 -0.00008 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00006 0.00005 0.00001 -0.00002 -0.00007 0.00003 -0.00005 0.00007 0.00000 -0.00001 -0.00006 0.00002 -0.00000 0.00002 -0.00009 0.00001 0.00004 0.00000 -0.00000 0.00005 -0.00006 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00012 0.00007 0.00015 0.00035 0.00177 -0.00016 0.00126 -0.00047 -0.00046 -0.00043 0.00018 0.00019 0.00021 0.00026 0.00005 -0.00032 -0.00052 0.00021 0.00013 -0.00138 -0.00146 -0.00014 0.00007 -0.00017 -0.00009 0.00008 0.00013 0.00000 0.00005 -0.00003 0.00003 -0.00005 0.00000 0.00008 0.00013 0.00007 0.00014 0.00018 0.00012 0.00014 0.00019 0.00012 -0.00008 0.00001 -0.00002 0.00007 0.00005 0.00005 0.00002 -0.00006 -0.00006 -0.00009 -0.00003 -0.00003 -0.00006 -0.00021 -0.00021 -0.00023 -0.00011 -0.00011 -0.00014 -0.00015 -0.00015 -0.00017 0.00012 0.00004 0.00014 0.00005 0.00015 0.00006 -0.00011 -0.00011 -0.00002 -0.00003 0.00009 0.00008 0.00000 -0.00000 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00002 -0.00004 -0.00002 -0.00004 3.44224 3.34833 3.21214 2.68431 1.85281 2.58648 2.76008 2.58517 2.51763 1.91599 2.59229 2.49444 2.83120 2.84208 2.91476 2.85720 2.04470 2.04558 2.04583 2.04660 2.92947 2.93372 2.05831 2.06158 2.85064 2.06195 2.06183 2.64654 2.65054 2.63401 2.62743 2.04816 2.04036 2.62968 2.04657 2.63428 2.04881 2.04874 1.92785 2.12873 1.86683 2.28596 1.86495 2.13224 2.28502 1.85542 2.01681 2.00881 1.97027 2.12775 2.11940 2.02924 2.04783 2.06188 2.06280 2.01709 2.04540 2.04467 2.06313 2.06212 2.01168 1.87495 1.93829 1.87491 1.94148 1.97825 1.85579 2.00676 1.86885 1.87303 1.92802 1.89695 1.88622 1.99802 1.86614 1.89890 1.92437 1.90209 1.86994 2.16096 2.08653 2.03570 2.11139 2.03839 2.13300 2.13108 2.06602 2.08607 2.17359 2.22160 1.88788 1.94966 2.12726 2.20626 2.08699 2.09172 2.10446 2.08985 2.09265 2.10068 2.08939 2.08741 2.10632 -1.70437 0.42230 2.44489 -3.08360 0.10066 0.00236 -3.09657 -1.78661 0.36255 2.38419 1.42549 -2.70853 -0.68689 3.11999 -0.00624 -0.08413 3.07282 0.00260 -3.13639 3.09640 -0.04260 -3.11796 0.00774 -0.00644 3.13241 2.54081 0.04789 0.03331 -2.45960 -0.03388 -2.53644 2.44708 -0.05547 -3.10126 1.05724 -1.03286 -0.57861 -2.70329 1.48978 0.68781 -1.43687 2.75621 -2.57735 -0.01618 -0.00563 2.55554 -1.31754 2.84838 0.78172 0.76985 -1.34741 2.86912 2.93127 0.81402 -1.25264 0.91437 -1.22232 3.04672 -1.15405 2.99244 0.97831 2.99077 0.85407 -1.16007 -1.62811 1.51483 0.47662 -2.66362 2.52446 -0.61578 -0.05568 3.11749 3.08460 -0.02541 -3.11855 0.01885 0.02430 -3.12148 -3.10394 0.03227 0.00732 -3.13966 -0.00512 3.13814 3.14070 0.00078 0.01307 -3.14071 -3.12310 0.00630 -0.01414 3.13978 3.12578 -0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001275 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.892480e-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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 19 19 20 20 21 8 15 17 11 30 6 12 17 18 31 17 18 9 10 11 10 22 23 24 25 12 13 26 27 14 28 29 15 16 19 20 32 33 21 34 21 35 36 1.8215 1.7719 1.6998 1.4205 0.9805 1.3687 1.4606 1.368 1.3323 1.0139 1.3718 1.32 1.4982 1.504 1.5424 1.512 1.082 1.0825 1.0826 1.083 1.5502 1.5525 1.0892 1.0909 1.5085 1.0911 1.0911 1.4005 1.4026 1.3939 1.3904 1.0838 1.0797 1.3916 1.083 1.394 1.0842 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 12 5 5 18 17 1 1 1 9 10 8 8 10 10 22 8 8 9 9 24 4 4 4 8 8 12 5 5 5 11 11 26 11 11 11 14 14 28 13 13 15 2 2 14 14 14 20 3 3 5 6 6 7 15 15 21 16 16 21 19 19 20 4 5 5 5 6 6 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 12 17 17 18 31 31 18 9 10 11 11 11 22 23 22 23 23 24 25 24 25 25 8 12 13 12 13 13 11 26 27 26 27 27 14 28 29 28 29 29 15 16 16 14 19 19 20 32 32 5 7 7 7 33 33 21 34 34 21 35 35 20 36 36 110.4576 121.9686 106.9611 130.9767 106.8548 122.17 130.923 106.3086 115.5558 115.0998 112.8855 121.9102 121.4339 116.2708 117.3302 118.14 118.1857 115.5704 117.1933 117.1547 118.2071 118.1509 115.2592 107.4322 111.0552 107.422 111.2387 113.3455 106.3262 114.982 107.0767 107.3165 110.4655 108.6875 108.0717 114.4802 106.9202 108.7987 110.2582 108.9817 107.1392 123.8138 119.5497 116.6364 120.973 116.7911 122.2127 122.1022 118.3744 119.5229 124.5379 127.2878 108.1675 111.7062 121.8843 126.4092 119.5758 119.8466 120.5769 119.7398 119.8995 120.3607 119.7128 119.5998 120.6837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 30 30 30 12 12 17 17 6 6 6 17 17 17 6 6 12 12 5 5 31 31 18 18 17 17 1 1 11 11 1 1 11 11 1 1 1 9 9 9 10 10 10 22 22 23 23 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 11 11 28 28 29 29 13 13 16 16 13 13 15 15 2 2 14 14 14 14 32 32 15 15 34 34 16 16 35 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 11 11 11 6 6 6 6 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 12 13 18 31 18 31 11 26 27 11 26 27 3 7 3 7 7 33 7 33 3 5 6 33 22 23 22 23 24 25 24 25 4 12 13 4 12 13 4 12 13 24 25 24 25 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 2 19 2 19 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -97.6603 24.1923 140.0733 -176.6972 5.6658 0.144 -177.493 -102.3386 20.799 136.6288 81.6645 -155.1978 -39.3681 178.7478 -0.3609 -4.8021 176.0892 0.1373 -179.7096 177.4898 -2.357 -178.6379 0.4393 -0.359 179.4794 145.5727 2.7366 1.9085 -140.9275 -1.9394 -145.3285 140.2105 -3.1786 -177.6936 60.5682 -59.1825 -33.1597 -154.8979 85.3514 39.4009 -82.3372 157.912 -147.6667 -0.9277 -0.3214 146.4175 -75.4925 163.1974 44.7884 44.1126 -77.1974 164.3936 167.9514 46.6414 -71.7676 52.4014 -70.0222 174.5775 -66.1155 171.4608 56.0605 171.3668 48.9431 -66.4572 -93.2912 86.7913 27.3006 -152.6169 144.6324 -35.2851 -3.184 178.6258 176.7357 -1.4545 -178.6849 1.0756 1.3918 -178.8477 -177.8438 1.8478 0.4179 -179.8906 -0.2947 179.8012 179.9475 0.0434 0.7488 -179.9507 -178.9405 0.3601 -0.8089 179.8983 179.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0542006685 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.174185 0.000000 5.703182 5.614655 0.000000 3.982622 3.193255 3.191872 0.000000 3.458294 5.828216 2.684985 3.132717 0.000000 3.293885 7.015216 3.801372 4.297174 1.350086 0.000000 5.089680 7.607135 2.727758 4.710943 2.194594 2.176219 0.000000 1.784778 4.976767 4.416987 2.365980 2.880441 3.342828 4.511844 0.000000 2.776010 5.243346 5.130438 2.845306 4.153406 4.612099 5.432494 1.488993 0.000000 2.776853 5.862143 4.149509 2.866709 3.129350 3.481026 4.031964 1.494762 1.498667 0.000000 2.764328 3.774163 3.733088 1.396700 2.523181 3.461863 4.501231 1.530535 2.640185 2.636758 0.000000 3.156373 4.630537 3.240296 2.440886 1.446109 2.454036 3.612252 2.524463 3.898501 3.382892 1.542590 0.000000 3.203290 3.117888 5.026469 2.378353 3.787338 4.604203 5.908467 2.556922 3.435967 3.928499 1.543047 2.463782 0.000000 3.927848 2.725149 5.930535 2.832245 5.041938 5.867246 7.039974 3.129215 3.360604 4.339667 2.544289 3.835689 1.498968 0.000000 5.249423 1.735167 6.187730 3.147905 5.868398 6.869414 7.756107 4.194411 4.200742 5.180300 3.417660 4.669194 2.548182 1.393678 0.000000 3.754196 3.995096 6.922458 3.818334 5.761505 6.357797 7.695137 3.325935 3.212715 4.474023 3.360624 4.700401 2.500860 1.394770 2.377374 0.000000 4.611581 6.271503 1.680723 3.477557 1.353386 2.175534 1.354988 3.735266 4.722785 3.507220 3.387648 2.536985 4.779123 5.898620 6.516611 6.695345 0.000000 4.389248 7.944935 3.774431 5.058775 2.144109 1.320654 1.310395 4.278084 5.335873 3.981825 4.487817 3.529809 5.776831 6.977743 7.891908 7.475590 2.131307 0.000000 6.171088 2.675592 7.310462 4.253724 7.112042 8.076013 8.916307 5.139089 4.786512 5.973924 4.628867 5.982282 3.823796 2.431100 1.388661 2.759148 7.708068 9.065791 0.000000 4.947469 4.496676 7.944323 4.773324 7.020077 7.638323 8.859409 4.449669 3.938042 5.364934 4.584028 6.003924 3.790325 2.431505 2.763082 1.384495 7.857790 8.699089 2.398093 0.000000 6.042258 3.973498 8.112734 4.950637 7.613994 8.411941 9.413137 5.241538 4.667383 6.049371 5.106491 6.549934 4.308747 2.810620 2.399355 2.395769 8.307276 9.424867 1.385276 1.387181 0.000000 3.697442 4.591048 5.128229 2.546912 4.647776 5.337584 5.936903 2.206655 1.081471 2.226922 2.817104 4.242649 3.461892 3.059044 3.566715 3.066366 5.072931 6.035735 4.011473 3.568724 4.005721 0.000000 2.840751 6.019782 6.159681 3.885592 4.965859 5.206321 6.192044 2.209850 1.081906 2.224828 3.520288 4.729205 4.072534 3.835677 4.759145 3.276352 5.618353 5.934627 5.155316 3.814280 4.739460 1.819273 0.000000 2.840311 6.913608 4.756417 3.911806 3.478741 3.419259 4.003962 2.215389 2.225038 1.082108 3.515070 4.004697 4.762295 5.233766 6.173270 5.200298 3.837596 3.739109 6.933802 6.073141 6.883651 3.112894 2.521967 0.000000 3.705643 5.722132 3.315271 2.594921 3.015327 3.622365 3.596795 2.220703 2.226416 1.083100 2.822124 3.428115 4.264144 4.704652 5.317503 5.079427 2.985868 3.899719 6.138255 5.928808 6.406768 2.526751 3.110213 1.819129 0.000000 2.919409 5.128973 4.239631 3.350926 2.053577 2.531250 4.176923 2.925944 4.393298 3.995785 2.178914 1.088935 2.565797 4.039142 5.040765 4.764020 3.325927 3.780302 6.356561 6.134550 6.820506 4.867047 5.051827 4.460370 4.262269 0.000000 4.213215 4.253464 2.974715 2.596305 2.055626 3.208606 3.940894 3.451797 4.701987 4.234380 2.165109 1.091572 2.793645 4.128269 4.693680 5.216551 2.732880 4.107857 6.055569 6.469941 6.825577 4.849125 5.609671 4.942291 4.069837 1.748265 0.000000 4.115436 2.680887 4.960657 2.688769 3.996092 4.940126 6.112421 3.471121 4.409910 4.750486 2.144336 2.565964 1.092239 2.140516 2.714496 3.354769 4.899893 6.085410 4.081412 4.534527 4.824736 4.330902 5.124832 5.612687 4.911136 2.657134 2.459339 0.000000 2.737984 4.075302 5.708611 3.318770 3.989449 4.519417 6.154723 2.767832 3.785687 4.254404 2.169336 2.725294 1.090675 2.122792 3.363407 2.629201 5.171081 5.790723 4.516332 3.993005 4.767039 4.057984 4.207038 4.901751 4.787106 2.385244 3.238978 1.745116 0.000000 4.463762 3.748072 2.231385 0.977892 2.763653 4.030929 4.043875 2.880923 3.446680 3.053921 1.965627 2.416344 3.145640 3.780788 4.017880 4.786201 2.769200 4.598859 5.120077 5.745472 5.883959 3.229777 4.521784 4.018667 2.483128 3.472558 2.385390 3.269028 4.020651 0.000000 2.749360 7.215719 4.706586 4.678457 2.076862 1.010870 3.161191 3.328227 4.650772 3.725632 3.599925 2.704315 4.498697 5.761532 6.900224 6.099824 3.139385 2.121291 8.085584 7.404853 8.303797 5.479575 5.081977 3.573890 4.127396 2.397065 3.584307 4.918218 4.179639 4.603752 0.000000 2.981513 4.858181 7.075238 4.176309 5.535094 5.912423 7.454682 3.044600 3.101196 4.258160 3.397229 4.577493 2.675296 2.136077 3.359541 1.083068 6.587854 7.061262 3.842164 2.135693 3.374734 3.318593 2.956886 4.802331 5.042152 4.467736 5.266481 3.649239 2.406829 5.086390 5.513736 0.000000 4.889193 8.976611 4.784859 6.070786 3.174913 2.101738 2.134551 5.046619 6.036564 4.675360 5.430852 4.500657 6.671143 7.860770 8.844222 8.245138 3.181864 1.078433 9.993304 9.458948 10.267672 6.825661 6.501334 4.209698 4.695955 4.602838 5.121245 7.028496 6.574037 5.647334 2.553695 7.731656 0.000000 7.186214 2.796393 7.730006 4.860526 7.843936 8.892559 9.571103 6.049497 5.661201 6.784668 5.434843 6.728286 4.692368 3.405942 2.145845 3.840858 8.323193 9.830946 1.081767 3.380466 2.143572 4.787525 6.083134 7.780463 6.821761 7.172567 6.668893 4.782236 5.458126 5.627009 8.974779 4.923849 10.794338 0.000000 5.227618 5.578519 8.772412 5.653889 7.691224 8.169685 9.472738 4.976673 4.337573 5.802741 5.363670 6.759434 4.641285 3.404993 3.845046 2.140627 8.565981 9.217019 3.382388 1.082047 2.148629 4.112495 3.939266 6.365210 6.479676 6.815676 7.327567 5.460187 4.671274 6.614696 7.853129 2.455635 9.894089 4.279872 0.000000 6.991387 4.813462 9.042016 5.918831 8.643060 9.432294 10.383685 6.204964 5.480979 6.902392 6.150223 7.612810 5.390784 3.892681 3.378650 3.381590 9.292936 10.415817 2.138234 2.150312 1.082097 4.777278 5.448172 7.700945 7.246810 7.897268 7.883329 5.888674 5.828579 6.827170 9.325096 4.274253 11.244727 2.463707 2.486591 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4447060 0.1764080 0.1435279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.300568 0.000000 5.833586 5.736839 0.000000 4.044856 3.329720 3.217651 0.000000 3.559689 5.920058 2.719854 3.130387 0.000000 3.378698 7.119776 3.846869 4.303782 1.368708 0.000000 5.185508 7.729182 2.756163 4.715770 2.218908 2.195048 0.000000 1.821533 5.104681 4.489898 2.389500 2.918312 3.366948 4.543798 0.000000 2.813751 5.388134 5.176797 2.861032 4.182766 4.632793 5.441631 1.498213 0.000000 2.811431 6.022552 4.206276 2.893272 3.144301 3.471569 4.025207 1.503977 1.511968 0.000000 2.807542 3.883598 3.800348 1.420517 2.539462 3.476388 4.533177 1.542424 2.658331 2.657180 0.000000 3.229614 4.708306 3.304566 2.450169 1.460557 2.474556 3.655731 2.552372 3.926818 3.403319 1.550215 0.000000 3.257446 3.163952 5.088331 2.397611 3.822087 4.648811 5.959846 2.585918 3.472059 3.965259 1.552452 2.483206 0.000000 3.987194 2.766775 5.995625 2.868112 5.090303 5.926316 7.099358 3.176964 3.420389 4.403929 2.574198 3.868606 1.508493 0.000000 5.330857 1.771880 6.278259 3.230241 5.936497 6.948182 7.842603 4.277055 4.301440 5.292178 3.482916 4.721341 2.566759 1.400487 0.000000 3.789691 4.041512 6.977358 3.833636 5.808788 6.414736 7.743176 3.348046 3.243353 4.510978 3.373098 4.732059 2.515918 1.402614 2.385377 0.000000 4.718204 6.378767 1.699811 3.476809 1.368025 2.199389 1.371789 3.777589 4.744829 3.523235 3.419754 2.573947 4.822436 5.950505 6.593192 6.739748 0.000000 4.473329 8.062402 3.813780 5.064736 2.169278 1.332279 1.320009 4.301524 5.345244 3.963308 4.510554 3.564787 5.827392 7.039425 7.977450 7.529652 2.154344 0.000000 6.255876 2.703485 7.400844 4.335532 7.187425 8.163217 9.006903 5.228152 4.899509 6.099064 4.697200 6.040378 3.849029 2.446503 1.393859 2.773503 7.788811 9.157881 0.000000 4.990964 4.540280 8.005879 4.803924 7.078239 7.706629 8.917024 4.489416 3.991129 5.426154 4.612387 6.045510 3.811235 2.444018 2.770526 1.390376 7.911815 8.763858 2.408877 0.000000 6.110809 4.010343 8.191106 5.010374 7.685742 8.495024 9.491309 5.312644 4.760001 6.152350 5.159809 6.604188 4.335056 2.827375 2.407077 2.408177 8.378704 9.508148 1.391566 1.394004 0.000000 3.729062 4.728001 5.133264 2.532625 4.642847 5.332763 5.914973 2.202361 1.082004 2.236046 2.813194 4.241774 3.475722 3.106485 3.666663 3.090514 5.057871 6.019376 4.134283 3.626446 4.109814 0.000000 2.863947 6.150719 6.211705 3.900208 5.006369 5.239546 6.211831 2.214852 1.082474 2.236938 3.534552 4.761037 4.105607 3.888572 4.846621 3.304564 5.650817 5.956132 5.258067 3.865575 4.827050 1.831269 0.000000 2.855509 7.067625 4.828596 3.939040 3.505040 3.412976 4.011918 2.218595 2.237287 1.082608 3.530489 4.025698 4.793501 5.291750 6.277770 5.232718 3.871242 3.726836 7.054039 6.130933 6.983416 3.127269 2.534965 0.000000 3.733934 5.882591 3.340238 2.605342 2.981740 3.570440 3.545479 2.218477 2.236979 1.083013 2.825416 3.416077 4.281928 4.757439 5.427867 5.107593 2.953871 3.838935 6.266653 5.986777 6.511402 2.533278 3.124492 1.829094 0.000000 2.973290 5.207606 4.301724 3.368872 2.062508 2.539165 4.211842 2.942303 4.418962 3.999065 2.184105 1.089216 2.603504 4.087041 5.100292 4.813825 3.357402 3.804339 6.422449 6.191519 6.886001 4.871600 5.081449 4.456093 4.235087 0.000000 4.280259 4.292942 3.035515 2.586388 2.066866 3.238968 3.997239 3.470018 4.715530 4.250609 2.162654 1.090947 2.789600 4.131513 4.711905 5.223180 2.771879 4.156917 6.078070 6.483070 6.846504 4.828766 5.626128 4.963390 4.056980 1.764591 0.000000 4.168460 2.692758 4.995204 2.688584 4.005416 4.967093 6.145032 3.489366 4.434146 4.771408 2.141662 2.565075 1.091143 2.146157 2.718589 3.376555 4.918738 6.119609 4.094773 4.558995 4.846950 4.331031 5.150061 5.629856 4.908689 2.688738 2.435276 0.000000 2.778297 4.104021 5.777003 3.334215 4.031563 4.571316 6.214188 2.786679 3.817678 4.281123 2.166151 2.743591 1.091073 2.129951 3.370538 2.650794 5.222394 5.849622 4.532616 4.016930 4.789815 4.070963 4.239078 4.921966 4.793799 2.423327 3.240497 1.755765 0.000000 4.514448 3.910730 2.248882 0.980472 2.738924 4.012572 4.021786 2.884740 3.434204 3.044425 1.988161 2.428043 3.176318 3.824048 4.113062 4.802481 2.742813 4.576801 5.213404 5.775805 5.948535 3.190836 4.510400 4.013200 2.451918 3.489219 2.399639 3.289584 4.044254 0.000000 2.840131 7.311362 4.754595 4.693041 2.092625 1.013893 3.184590 3.362853 4.695027 3.735321 3.612342 2.710656 4.543270 5.827301 6.979791 6.173076 3.165088 2.138363 8.178158 7.491232 8.399696 5.499797 5.142380 3.584132 4.096192 2.383665 3.595766 4.942344 4.231563 4.592998 0.000000 2.982188 4.905042 7.112357 4.163044 5.567215 5.953419 7.481590 3.022700 3.079076 4.244437 3.380280 4.595298 2.685782 2.141712 3.368020 1.083839 6.613850 7.096088 3.857318 2.143131 3.388349 3.291744 2.933806 4.784629 5.019920 4.508798 5.266823 3.674565 2.435927 5.070136 5.577046 0.000000 4.960451 9.093521 4.824460 6.075677 3.200883 2.111959 2.144781 5.063073 6.039892 4.647978 5.449646 4.533618 6.720734 7.921818 8.928728 8.298805 3.206339 1.079712 10.085111 9.523544 10.350894 6.806661 6.517162 4.184612 4.631879 4.624046 5.170819 7.064003 6.632643 5.623629 2.571386 7.766585 0.000000 7.277005 2.806285 7.824970 4.952417 7.920155 8.981445 9.668136 6.147176 5.786487 6.925940 5.509025 6.786328 4.714435 3.419307 2.149016 3.856380 8.408071 9.927616 1.082998 3.395220 2.154672 4.924947 6.198213 7.918343 6.971459 7.235496 6.689782 4.787982 5.469192 5.736102 9.065985 4.940179 10.891103 0.000000 5.255098 5.624202 8.826152 5.673463 7.746226 8.234129 9.521290 5.001009 4.368997 5.844246 5.382925 6.798264 4.663194 3.419158 3.854632 2.147427 8.613456 9.274808 3.394540 1.084185 2.155576 4.150758 3.970062 6.404056 6.519525 6.871359 7.340496 5.489396 4.699963 6.630014 7.940673 2.464907 9.951847 4.297044 0.000000 7.060420 4.848106 9.121909 5.981729 8.718450 9.519287 10.464806 6.279071 5.577383 7.012053 6.206674 7.670072 5.419151 3.911485 3.388517 3.395797 9.367369 10.502666 2.145273 2.158945 1.084144 4.888565 5.541020 7.809257 7.361810 7.965000 7.906653 5.912968 5.853341 6.894888 9.426254 4.290060 11.331811 2.478010 2.495237 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4302139 0.1724627 0.1399960 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 924 597 89 89 2184.8525348094 36 36 36 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 -0.0525123537 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 597 A 576 A 576 924 597 89 89 2184.8950453274 36 36 36 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 -0.0532104041 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 597 A 576 A 576 924 597 89 89 2197.2362698208 36 36 36 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 -0.0536299235 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 597 A 576 A 576 924 597 89 89 2192.9736212945 36 36 36 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 -0.0536960742 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 597 A 576 A 576 924 597 89 89 2191.3647189879 36 36 36 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 -0.0533857294 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 597 A 576 A 576 924 597 89 89 2194.1350177884 36 36 36 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 -0.0536120962 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 597 A 576 A 576 924 597 89 89 2192.1985238184 36 36 36 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 -0.0534082463 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 597 A 576 A 576 924 597 89 89 2192.1953402173 36 36 36 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 -0.0533733182 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 597 A 576 A 576 924 597 89 89 2192.5677019107 36 36 36 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 -0.0534027486 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 597 A 576 A 576 924 597 89 89 2192.8450869062 36 36 36 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 -0.0534254918 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 597 A 576 A 576 924 597 89 89 2193.2018874128 36 36 36 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 -0.0534725615 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 597 A 576 A 576 924 597 89 89 2193.4190936124 36 36 36 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 -0.0535017938 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 597 A 576 A 576 924 597 89 89 2193.5101231736 36 36 36 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 -0.0535247148 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 597 A 576 A 576 924 597 89 89 2193.5296925790 36 36 36 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 -0.0535325156 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 597 A 576 A 576 924 597 89 89 2193.5237503843 36 36 36 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 -0.0535429592 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 597 A 576 A 576 924 597 89 89 2193.3668321157 36 36 36 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 -0.0535305764 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 597 A 576 A 576 924 597 89 89 2193.3262345200 36 36 36 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 -0.0535318052 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 597 A 576 A 576 924 597 89 89 2193.2804085412 36 36 36 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 -0.0535169104 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 597 A 576 A 576 924 597 89 89 2193.2809548919 36 36 36 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 -0.0535113466 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 597 A 576 A 576 924 597 89 89 2193.2816506412 36 36 36 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 -0.0535221779 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 597 A 576 A 576 924 597 89 89 2193.2594459266 36 36 36 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 -0.0535207088 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 597 A 576 A 576 924 597 89 89 2193.2116897321 36 36 36 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 -0.0535177187 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= 576 RedAO= T EigKep= 1.45D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.10D-07 NBFU= 574 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.39565471354 -2100.58109526760 -0.185440554067 -2100.86537266516 -0.284277397554 -2100.88828597456 -0.022913309406 -2100.90005801286 -0.011772038300 -2100.90062102280 -0.000563009938 -2100.90067996656 -0.000058943763 -2100.90068224452 -0.000002277958 -2100.90068250337 -0.000000258850 -2100.90068257094 -0.000000067567 -2100.90068257352 -0.000000002583 -2100.90068257367 -0.000000000152 -2100.90068257372 -0.000000000041 -2100.90068257381 -0.000000000092 -2100.90068257392 -0.000000000116 -2100.90068257 15 2.095431594866e+03 -9.390918150102e+03 2.976562466436e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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. -9.52316644e-02 -4.10302024e+00 -2.09213089e+00 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 17 17 16 8 7 7 7 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 -0.001596212 -0.014196940 0.002410912 -0.000003859 0.009090976 -0.012869102 0.004085503 0.013176561 -0.003389389 0.002382848 0.012768638 0.000639183 0.010709256 0.001016681 -0.002098897 -0.000203252 -0.014586357 0.001754293 -0.013325731 0.008179931 0.001480367 0.000988236 0.003366681 -0.000716069 0.006898086 0.002615614 0.008016425 -0.009428168 0.005196709 0.002695883 -0.001208663 -0.011191761 -0.002888310 0.004119924 -0.002699626 -0.007467646 0.002961850 -0.003181330 -0.004641057 -0.000567739 -0.002181387 -0.001133166 0.001691105 -0.003238684 0.005894181 -0.001954746 -0.004784919 0.001811709 0.002207780 0.005884493 -0.001656115 -0.013954145 -0.006331242 0.004083667 0.003420162 0.003862312 0.000210741 0.000407425 -0.002887938 0.003607346 0.003667117 0.001237197 0.002981176 0.000196777 0.000398324 -0.001632715 -0.000051314 -0.001088946 0.000004479 -0.000301339 -0.001115128 -0.000175642 0.000742570 -0.000120958 -0.001415405 -0.000336192 -0.000398643 0.001064388 0.000754601 0.001202687 0.000883813 -0.000770002 0.001150105 0.000394131 -0.000718429 -0.000018522 0.000990344 -0.002154801 0.001449312 -0.000432928 0.000850180 -0.002168626 -0.000122864 -0.000627745 -0.000350963 0.000097710 -0.000662212 -0.000645637 0.000265886 0.000258072 0.000951658 -0.000828605 0.000319546 -0.000814437 0.001308473 0.001203512 0.000454164 0.000872806 0.014586357 0.004722224 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2100.90486893576 -2100.90488278964 -0.000013853876 -2100.90488281281 -0.000000023172 -2100.90488302641 -0.000000213598 -2100.90488304106 -0.000000014652 -2100.90488304259 -0.000000001525 -2100.90488304284 -0.000000000253 -2100.90488304276 0.000000000076 -2100.90488304284 -0.000000000081 -2100.90488304286 -0.000000000017 -2100.90488304 10 2.094772956558e+03 -9.340639414370e+03 2.951810262283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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) PT213269.100S Thu Nov 11 12:41:24 2021 -9.86870059e-02 -4.14027130e+00 -2.12515253e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2100.904883 4.261E-9 1.706E-5 3.5645006,-6.2851032,2.7206025,24.663041,2.2967259,9.8001625 C01 [X(C14H15Cl2N3O1S1)] -0.2729259 -4.5269645 1.0487909 -0.000002576 0.000015760 0.000021479 0.000005033 -0.000020687 -0.000017879 0.000002722 -0.000034090 -0.000037255 -0.000016522 -0.000021439 -0.000023557 -0.000025691 0.000024146 -0.000030244 -0.000018583 -0.000019315 -0.000043155 0.000007524 -0.000012297 -0.000013729 0.000008759 0.000028304 0.000014807 -0.000010409 0.000014952 0.000001971 -0.000006523 0.000008830 -0.000004978 0.000000017 0.000027962 -0.000002059 0.000024935 -0.000048515 0.000016323 0.000004468 -0.000020583 0.000020585 -0.000004815 -0.000010694 -0.000003167 0.000006679 -0.000016725 0.000007569 -0.000010397 0.000012260 0.000015077 0.000005762 -0.000007572 0.000006214 0.000023670 0.000010557 0.000008449 0.000000282 0.000009550 -0.000015808 -0.000000618 0.000019560 0.000017157 -0.000001805 0.000000942 0.000011909 -0.000005936 0.000025290 -0.000018283 -0.000005575 0.000029121 0.000000932 -0.000002789 0.000025770 -0.000006165 0.000007224 0.000017764 -0.000025758 -0.000001490 -0.000014486 -0.000001016 0.000007357 -0.000028031 -0.000001958 -0.000002334 -0.000022984 0.000008388 0.000001359 -0.000019869 0.000019158 0.000018409 -0.000014604 -0.000007907 0.000007991 -0.000000581 0.000047466 -0.000002562 0.000009115 0.000026987 -0.000004243 0.000000162 -0.000011695 0.000001895 -0.000007032 -0.000007860 -0.000006522 0.000022437 0.000021122 -0.000004697 0.000017020 0.000006880 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization prothioconazole CONF14 octanol EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization prothioconazole CONF14 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 35 35 32 16 14 14 14 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 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/prothioconazole/octanol/CONF14/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 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 19 19 20 20 21 8 15 17 11 30 6 12 17 18 31 17 18 9 10 11 10 22 23 24 25 12 13 26 27 14 28 29 15 16 19 20 32 33 21 34 21 35 36 1.8215 1.7719 1.6998 1.4205 0.9805 1.3687 1.4606 1.368 1.3323 1.0139 1.3718 1.32 1.4982 1.504 1.5424 1.512 1.082 1.0825 1.0826 1.083 1.5502 1.5525 1.0892 1.0909 1.5085 1.0911 1.0911 1.4005 1.4026 1.3939 1.3904 1.0838 1.0797 1.3916 1.083 1.394 1.0842 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 6 6 12 5 5 18 17 1 1 1 9 10 8 8 10 10 22 8 8 9 9 24 4 4 4 8 8 12 5 5 5 11 11 26 11 11 11 14 14 28 13 13 15 2 2 14 14 14 20 3 3 5 6 6 7 15 15 21 16 16 21 19 19 20 4 5 5 5 6 6 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 12 17 17 18 31 31 18 9 10 11 11 11 22 23 22 23 23 24 25 24 25 25 8 12 13 12 13 13 11 26 27 26 27 27 14 28 29 28 29 29 15 16 16 14 19 19 20 32 32 5 7 7 7 33 33 21 34 34 21 35 35 20 36 36 110.4576 121.9686 106.9611 130.9767 106.8548 122.17 130.923 106.3086 115.5558 115.0998 112.8855 121.9102 121.4339 116.2708 117.3302 118.14 118.1857 115.5704 117.1933 117.1547 118.2071 118.1509 115.2592 107.4322 111.0552 107.422 111.2387 113.3455 106.3262 114.982 107.0767 107.3165 110.4655 108.6875 108.0717 114.4802 106.9202 108.7987 110.2582 108.9817 107.1392 123.8138 119.5497 116.6364 120.973 116.7911 122.2127 122.1022 118.3744 119.5229 124.5379 127.2878 108.1675 111.7062 121.8843 126.4092 119.5758 119.8466 120.5769 119.7398 119.8995 120.3607 119.7128 119.5998 120.6837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 30 30 30 12 12 17 17 6 6 6 17 17 17 6 6 12 12 5 5 31 31 18 18 17 17 1 1 11 11 1 1 11 11 1 1 1 9 9 9 10 10 10 22 22 23 23 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 11 11 28 28 29 29 13 13 16 16 13 13 15 15 2 2 14 14 14 14 32 32 15 15 34 34 16 16 35 35 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 11 11 11 6 6 6 6 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 13 18 31 18 31 11 26 27 11 26 27 3 7 3 7 7 33 7 33 3 5 6 33 22 23 22 23 24 25 24 25 4 12 13 4 12 13 4 12 13 24 25 24 25 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 2 19 2 19 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 -97.6603 24.1923 140.0733 -176.6972 5.6658 0.144 -177.493 -102.3386 20.799 136.6288 81.6645 -155.1978 -39.3681 178.7478 -0.3609 -4.8021 176.0892 0.1373 -179.7096 177.4898 -2.357 -178.6379 0.4393 -0.359 179.4794 145.5727 2.7366 1.9085 -140.9275 -1.9394 -145.3285 140.2105 -3.1786 -177.6936 60.5682 -59.1825 -33.1597 -154.8979 85.3514 39.4009 -82.3372 157.912 -147.6667 -0.9277 -0.3214 146.4175 -75.4925 163.1974 44.7884 44.1126 -77.1974 164.3936 167.9514 46.6414 -71.7676 52.4014 -70.0222 174.5775 -66.1155 171.4608 56.0605 171.3668 48.9431 -66.4572 -93.2912 86.7913 27.3006 -152.6169 144.6324 -35.2851 -3.184 178.6258 176.7357 -1.4545 -178.6849 1.0756 1.3918 -178.8477 -177.8438 1.8478 0.4179 -179.8906 -0.2947 179.8012 179.9475 0.0434 0.7488 -179.9507 -178.9405 0.3601 -0.8089 179.8983 179.0947 -0.1981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00178 0.00308 0.00497 0.00587 0.00877 0.01013 0.01594 0.01697 0.01765 0.01775 0.01859 0.01998 0.02061 0.02148 0.02471 0.02487 0.02648 0.02708 0.02883 0.03115 0.03173 0.03396 0.03470 0.03555 0.03939 0.04293 0.04335 0.04687 0.04727 0.05493 0.05681 0.05995 0.06422 0.06991 0.07932 0.08241 0.08376 0.08821 0.09499 0.10873 0.11112 0.11214 0.11345 0.11766 0.12114 0.12615 0.13146 0.13651 0.14907 0.15276 0.17047 0.17275 0.18448 0.19044 0.19256 0.19805 0.19942 0.20592 0.20844 0.22351 0.23367 0.23531 0.23748 0.24419 0.24840 0.25933 0.26654 0.27057 0.27355 0.28314 0.29939 0.31671 0.32898 0.33314 0.34039 0.34264 0.34589 0.34680 0.34810 0.35566 0.35653 0.35718 0.35775 0.35831 0.35901 0.36052 0.36085 0.36739 0.37432 0.39638 0.41483 0.41833 0.42830 0.43687 0.45380 0.46208 0.46541 0.48226 0.48624 0.50394 0.56028 0.58499 Angle between quadratic step and forces= 67.34 degrees. 1 2 0.00052104 0.00000072 0.00000092 0.00000064 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.44220 3.34837 3.21218 2.68439 1.85282 2.58648 2.76005 2.58519 2.51764 1.91598 2.59230 2.49446 2.83121 2.84210 2.91476 2.85721 2.04469 2.04558 2.04583 2.04660 2.92948 2.93371 2.05832 2.06159 2.85064 2.06196 2.06183 2.64654 2.65056 2.63401 2.62743 2.04816 2.04036 2.62968 2.04657 2.63429 2.04881 2.04874 1.92785 2.12875 1.86682 2.28597 1.86497 2.13227 2.28504 1.85544 2.01683 2.00887 1.97022 2.12773 2.11942 2.02931 2.04780 2.06193 2.06273 2.01708 2.04541 2.04473 2.06310 2.06212 2.01165 1.87505 1.93828 1.87487 1.94148 1.97825 1.85574 2.00681 1.86884 1.87303 1.92799 1.89695 1.88621 1.99806 1.86611 1.89890 1.92437 1.90209 1.86993 2.16096 2.08654 2.03569 2.11138 2.03839 2.13301 2.13109 2.06602 2.08607 2.17360 2.22159 1.88788 1.94964 2.12728 2.20626 2.08699 2.09172 2.10446 2.08985 2.09264 2.10069 2.08938 2.08741 2.10633 -1.70449 0.42224 2.44474 -3.08395 0.09889 0.00251 -3.09784 -1.78615 0.36301 2.38462 1.42531 -2.70871 -0.68710 3.11974 -0.00630 -0.08381 3.07334 0.00240 -3.13652 3.09778 -0.04114 -3.11782 0.00767 -0.00627 3.13251 2.54072 0.04776 0.03331 -2.45965 -0.03385 -2.53646 2.44713 -0.05548 -3.10134 1.05712 -1.03293 -0.57875 -2.70348 1.48966 0.68768 -1.43706 2.75608 -2.57727 -0.01619 -0.00561 2.55547 -1.31759 2.84833 0.78170 0.76991 -1.34735 2.86921 2.93131 0.81405 -1.25258 0.91458 -1.22212 3.04695 -1.15393 2.99256 0.97844 2.99092 0.85422 -1.15990 -1.62824 1.51479 0.47649 -2.66367 2.52431 -0.61584 -0.05557 3.11761 3.08462 -0.02539 -3.11864 0.01877 0.02429 -3.12148 -3.10396 0.03225 0.00729 -3.13968 -0.00514 3.13812 3.14068 0.00076 0.01307 -3.14073 -3.12310 0.00628 -0.01412 3.13982 3.12579 -0.00346 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00007 -0.00011 -0.00003 0.00005 0.00009 -0.00004 0.00001 0.00002 0.00001 -0.00004 -0.00004 -0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00016 0.00001 0.00012 -0.00004 -0.00009 -0.00010 -0.00001 -0.00004 -0.00007 -0.00001 0.00006 0.00006 -0.00010 0.00001 -0.00012 0.00009 0.00007 0.00003 -0.00008 0.00008 -0.00011 0.00005 0.00004 -0.00003 -0.00003 0.00011 -0.00006 -0.00003 0.00003 -0.00006 0.00002 0.00020 -0.00014 -0.00006 -0.00005 -0.00005 0.00004 0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00105 0.00119 0.00112 -0.00023 0.00489 -0.00073 0.00439 -0.00107 -0.00083 -0.00092 -0.00043 -0.00019 -0.00028 0.00073 0.00043 0.00016 -0.00015 0.00079 0.00036 -0.00494 -0.00537 -0.00027 0.00004 -0.00052 -0.00007 0.00016 0.00016 0.00016 0.00016 -0.00010 -0.00011 -0.00014 -0.00015 0.00014 0.00009 0.00009 0.00013 0.00008 0.00008 0.00020 0.00015 0.00015 -0.00007 -0.00002 0.00003 0.00009 -0.00038 -0.00047 -0.00043 -0.00028 -0.00037 -0.00033 -0.00031 -0.00040 -0.00036 -0.00030 -0.00025 -0.00023 -0.00028 -0.00023 -0.00022 -0.00036 -0.00031 -0.00030 0.00020 0.00004 0.00011 -0.00004 0.00014 -0.00002 -0.00008 -0.00016 0.00007 -0.00001 0.00011 0.00015 -0.00003 0.00000 -0.00004 -0.00001 0.00004 0.00006 0.00005 0.00006 0.00002 0.00002 -0.00002 0.00004 -0.00004 0.00002 -0.00003 -0.00009 -0.00003 -0.00009 0.00003 0.00004 -0.00007 -0.00011 -0.00003 0.00005 0.00009 -0.00004 0.00001 0.00002 0.00001 -0.00004 -0.00004 -0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00017 0.00001 0.00012 -0.00004 -0.00009 -0.00011 -0.00001 -0.00004 -0.00007 -0.00001 0.00006 0.00006 -0.00010 0.00001 -0.00012 0.00009 0.00007 0.00003 -0.00008 0.00008 -0.00011 0.00005 0.00004 -0.00003 -0.00003 0.00011 -0.00006 -0.00003 0.00003 -0.00006 0.00002 0.00020 -0.00014 -0.00006 -0.00005 -0.00005 0.00004 0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00000 0.00001 0.00003 -0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00105 0.00119 0.00112 -0.00023 0.00489 -0.00073 0.00439 -0.00107 -0.00083 -0.00092 -0.00043 -0.00019 -0.00028 0.00073 0.00043 0.00016 -0.00015 0.00079 0.00036 -0.00494 -0.00537 -0.00027 0.00004 -0.00052 -0.00007 0.00016 0.00016 0.00016 0.00016 -0.00010 -0.00011 -0.00014 -0.00015 0.00014 0.00009 0.00009 0.00013 0.00008 0.00008 0.00020 0.00015 0.00015 -0.00007 -0.00002 0.00003 0.00009 -0.00038 -0.00047 -0.00043 -0.00028 -0.00037 -0.00033 -0.00031 -0.00040 -0.00036 -0.00030 -0.00025 -0.00023 -0.00028 -0.00023 -0.00022 -0.00036 -0.00031 -0.00030 0.00020 0.00004 0.00011 -0.00004 0.00014 -0.00002 -0.00008 -0.00016 0.00007 -0.00001 0.00011 0.00015 -0.00003 0.00000 -0.00004 -0.00001 0.00004 0.00006 0.00005 0.00006 0.00002 0.00002 -0.00002 0.00004 -0.00004 0.00002 -0.00003 -0.00009 -0.00003 -0.00009 3.44223 3.34841 3.21210 2.68428 1.85279 2.58653 2.76014 2.58515 2.51765 1.91600 2.59231 2.49441 2.83117 2.84207 2.91474 2.85720 2.04470 2.04557 2.04582 2.04661 2.92951 2.93374 2.05830 2.06160 2.85062 2.06196 2.06184 2.64655 2.65055 2.63400 2.62745 2.04816 2.04036 2.62971 2.04656 2.63427 2.04881 2.04874 1.92788 2.12859 1.86684 2.28610 1.86492 2.13218 2.28493 1.85543 2.01679 2.00880 1.97021 2.12779 2.11948 2.02921 2.04781 2.06181 2.06282 2.01716 2.04544 2.04465 2.06319 2.06201 2.01170 1.87508 1.93825 1.87483 1.94159 1.97819 1.85572 2.00685 1.86878 1.87304 1.92819 1.89682 1.88615 1.99801 1.86606 1.89894 1.92438 1.90214 1.86993 2.16097 2.08655 2.03567 2.11137 2.03837 2.13304 2.13109 2.06605 2.08604 2.17360 2.22159 1.88788 1.94967 2.12728 2.20623 2.08697 2.09175 2.10445 2.08986 2.09263 2.10069 2.08938 2.08742 2.10632 -1.70344 0.42343 2.44586 -3.08418 0.10378 0.00178 -3.09345 -1.78721 0.36218 2.38370 1.42489 -2.70890 -0.68739 3.12047 -0.00587 -0.08366 3.07319 0.00319 -3.13616 3.09284 -0.04651 -3.11809 0.00771 -0.00679 3.13244 2.54088 0.04793 0.03347 -2.45949 -0.03395 -2.53657 2.44700 -0.05563 -3.10120 1.05720 -1.03284 -0.57861 -2.70340 1.48974 0.68788 -1.43691 2.75623 -2.57734 -0.01621 -0.00558 2.55555 -1.31797 2.84786 0.78127 0.76963 -1.34772 2.86888 2.93100 0.81364 -1.25294 0.91428 -1.22236 3.04672 -1.15422 2.99232 0.97822 2.99055 0.85391 -1.16019 -1.62804 1.51484 0.47660 -2.66371 2.52445 -0.61586 -0.05566 3.11744 3.08469 -0.02540 -3.11853 0.01892 0.02426 -3.12148 -3.10400 0.03224 0.00733 -3.13962 -0.00509 3.13818 3.14069 0.00078 0.01305 -3.14069 -3.12314 0.00630 -0.01415 3.13973 3.12576 -0.00355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.002889 0.000521 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.549859e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 924 597 89 89 2193.2116897321 36 36 36 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 -0.0535177187 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.300568 0.000000 5.833586 5.736839 0.000000 4.044856 3.329720 3.217651 0.000000 3.559689 5.920058 2.719854 3.130387 0.000000 3.378698 7.119776 3.846869 4.303782 1.368708 0.000000 5.185508 7.729182 2.756163 4.715770 2.218908 2.195048 0.000000 1.821533 5.104681 4.489898 2.389500 2.918312 3.366948 4.543798 0.000000 2.813751 5.388134 5.176797 2.861032 4.182766 4.632793 5.441631 1.498213 0.000000 2.811431 6.022552 4.206276 2.893272 3.144301 3.471569 4.025207 1.503977 1.511968 0.000000 2.807542 3.883598 3.800348 1.420517 2.539462 3.476388 4.533177 1.542424 2.658331 2.657180 0.000000 3.229614 4.708306 3.304566 2.450169 1.460557 2.474556 3.655731 2.552372 3.926818 3.403319 1.550215 0.000000 3.257446 3.163952 5.088331 2.397611 3.822087 4.648811 5.959846 2.585918 3.472059 3.965259 1.552452 2.483206 0.000000 3.987194 2.766775 5.995625 2.868112 5.090303 5.926316 7.099358 3.176964 3.420389 4.403929 2.574198 3.868606 1.508493 0.000000 5.330857 1.771880 6.278259 3.230241 5.936497 6.948182 7.842603 4.277055 4.301440 5.292178 3.482916 4.721341 2.566759 1.400487 0.000000 3.789691 4.041512 6.977358 3.833636 5.808788 6.414736 7.743176 3.348046 3.243353 4.510978 3.373098 4.732059 2.515918 1.402614 2.385377 0.000000 4.718204 6.378767 1.699811 3.476809 1.368025 2.199389 1.371789 3.777589 4.744829 3.523235 3.419754 2.573947 4.822436 5.950505 6.593192 6.739748 0.000000 4.473329 8.062402 3.813780 5.064736 2.169278 1.332279 1.320009 4.301524 5.345244 3.963308 4.510554 3.564787 5.827392 7.039425 7.977450 7.529652 2.154344 0.000000 6.255876 2.703485 7.400844 4.335532 7.187425 8.163217 9.006903 5.228152 4.899509 6.099064 4.697200 6.040378 3.849029 2.446503 1.393859 2.773503 7.788811 9.157881 0.000000 4.990964 4.540280 8.005879 4.803924 7.078239 7.706629 8.917024 4.489416 3.991129 5.426154 4.612387 6.045510 3.811235 2.444018 2.770526 1.390376 7.911815 8.763858 2.408877 0.000000 6.110809 4.010343 8.191106 5.010374 7.685742 8.495024 9.491309 5.312644 4.760001 6.152350 5.159809 6.604188 4.335056 2.827375 2.407077 2.408177 8.378704 9.508148 1.391566 1.394004 0.000000 3.729062 4.728001 5.133264 2.532625 4.642847 5.332763 5.914973 2.202361 1.082004 2.236046 2.813194 4.241774 3.475722 3.106485 3.666663 3.090514 5.057871 6.019376 4.134283 3.626446 4.109814 0.000000 2.863947 6.150719 6.211705 3.900208 5.006369 5.239546 6.211831 2.214852 1.082474 2.236938 3.534552 4.761037 4.105607 3.888572 4.846621 3.304564 5.650817 5.956132 5.258067 3.865575 4.827050 1.831269 0.000000 2.855509 7.067625 4.828596 3.939040 3.505040 3.412976 4.011918 2.218595 2.237287 1.082608 3.530489 4.025698 4.793501 5.291750 6.277770 5.232718 3.871242 3.726836 7.054039 6.130933 6.983416 3.127269 2.534965 0.000000 3.733934 5.882591 3.340238 2.605342 2.981740 3.570440 3.545479 2.218477 2.236979 1.083013 2.825416 3.416077 4.281928 4.757439 5.427867 5.107593 2.953871 3.838935 6.266653 5.986777 6.511402 2.533278 3.124492 1.829094 0.000000 2.973290 5.207606 4.301724 3.368872 2.062508 2.539165 4.211842 2.942303 4.418962 3.999065 2.184105 1.089216 2.603504 4.087041 5.100292 4.813825 3.357402 3.804339 6.422449 6.191519 6.886001 4.871600 5.081449 4.456093 4.235087 0.000000 4.280259 4.292942 3.035515 2.586388 2.066866 3.238968 3.997239 3.470018 4.715530 4.250609 2.162654 1.090947 2.789600 4.131513 4.711905 5.223180 2.771879 4.156917 6.078070 6.483070 6.846504 4.828766 5.626128 4.963390 4.056980 1.764591 0.000000 4.168460 2.692758 4.995204 2.688584 4.005416 4.967093 6.145032 3.489366 4.434146 4.771408 2.141662 2.565075 1.091143 2.146157 2.718589 3.376555 4.918738 6.119609 4.094773 4.558995 4.846950 4.331031 5.150061 5.629856 4.908689 2.688738 2.435276 0.000000 2.778297 4.104021 5.777003 3.334215 4.031563 4.571316 6.214188 2.786679 3.817678 4.281123 2.166151 2.743591 1.091073 2.129951 3.370538 2.650794 5.222394 5.849622 4.532616 4.016930 4.789815 4.070963 4.239078 4.921966 4.793799 2.423327 3.240497 1.755765 0.000000 4.514448 3.910730 2.248882 0.980472 2.738924 4.012572 4.021786 2.884740 3.434204 3.044425 1.988161 2.428043 3.176318 3.824048 4.113062 4.802481 2.742813 4.576801 5.213404 5.775805 5.948535 3.190836 4.510400 4.013200 2.451918 3.489219 2.399639 3.289584 4.044254 0.000000 2.840131 7.311362 4.754595 4.693041 2.092625 1.013893 3.184590 3.362853 4.695027 3.735321 3.612342 2.710656 4.543270 5.827301 6.979791 6.173076 3.165088 2.138363 8.178158 7.491232 8.399696 5.499797 5.142380 3.584132 4.096192 2.383665 3.595766 4.942344 4.231563 4.592998 0.000000 2.982188 4.905042 7.112357 4.163044 5.567215 5.953419 7.481590 3.022700 3.079076 4.244437 3.380280 4.595298 2.685782 2.141712 3.368020 1.083839 6.613850 7.096088 3.857318 2.143131 3.388349 3.291744 2.933806 4.784629 5.019920 4.508798 5.266823 3.674565 2.435927 5.070136 5.577046 0.000000 4.960451 9.093521 4.824460 6.075677 3.200883 2.111959 2.144781 5.063073 6.039892 4.647978 5.449646 4.533618 6.720734 7.921818 8.928728 8.298805 3.206339 1.079712 10.085111 9.523544 10.350894 6.806661 6.517162 4.184612 4.631879 4.624046 5.170819 7.064003 6.632643 5.623629 2.571386 7.766585 0.000000 7.277005 2.806285 7.824970 4.952417 7.920155 8.981445 9.668136 6.147176 5.786487 6.925940 5.509025 6.786328 4.714435 3.419307 2.149016 3.856380 8.408071 9.927616 1.082998 3.395220 2.154672 4.924947 6.198213 7.918343 6.971459 7.235496 6.689782 4.787982 5.469192 5.736102 9.065985 4.940179 10.891103 0.000000 5.255098 5.624202 8.826152 5.673463 7.746226 8.234129 9.521290 5.001009 4.368997 5.844246 5.382925 6.798264 4.663194 3.419158 3.854632 2.147427 8.613456 9.274808 3.394540 1.084185 2.155576 4.150758 3.970062 6.404056 6.519525 6.871359 7.340496 5.489396 4.699963 6.630014 7.940673 2.464907 9.951847 4.297044 0.000000 7.060420 4.848106 9.121909 5.981729 8.718450 9.519287 10.464806 6.279071 5.577383 7.012053 6.206674 7.670072 5.419151 3.911485 3.388517 3.395797 9.367369 10.502666 2.145273 2.158945 1.084144 4.888565 5.541020 7.809257 7.361810 7.965000 7.906653 5.912968 5.853341 6.894888 9.426254 4.290060 11.331811 2.478010 2.495237 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4302139 0.1724627 0.1399960 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= 576 RedAO= T EigKep= 1.45D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.10D-07 NBFU= 574 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90488304292 -2100.90488304 1 2.094772955629e+03 -9.340639416708e+03 2.951810265549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 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= 830000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.32D-14 1.00D-09 XBig12= 2.96D+02 6.99D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.32D-14 1.00D-09 XBig12= 4.96D+01 9.08D-01. 108 vectors produced by pass 2 Test12= 4.32D-14 1.00D-09 XBig12= 6.74D-01 1.11D-01. 108 vectors produced by pass 3 Test12= 4.32D-14 1.00D-09 XBig12= 4.37D-03 8.43D-03. 108 vectors produced by pass 4 Test12= 4.32D-14 1.00D-09 XBig12= 1.63D-05 3.41D-04. 108 vectors produced by pass 5 Test12= 4.32D-14 1.00D-09 XBig12= 3.31D-08 1.15D-05. 49 vectors produced by pass 6 Test12= 4.32D-14 1.00D-09 XBig12= 5.03D-11 4.27D-07. 3 vectors produced by pass 7 Test12= 4.32D-14 1.00D-09 XBig12= 6.67D-14 1.97D-08. 1 vectors produced by pass 8 Test12= 4.32D-14 1.00D-09 XBig12= 8.49D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 701 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.176 2.560 352.753 20.636 19.955 253.703 356.644 8.924 418.821 26.141 36.024 301.704 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96693.800S Thu Nov 11 14:22:47 2021 -9.86872713e-02 -4.14027163e+00 -2.12515248e+00 3.37176499e+02 2.56033963e+00 3.52753219e+02 2.06356725e+01 1.99548372e+01 2.53703441e+02 -7.7556 -0.0013 0.0013 0.0014 8.8012 15.5388 33.8811 39.9609 49.8579 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2158 38.1554 49.8137 62.6819 88.3250 115.2314 125.9427 149.2509 162.4262 173.8126 180.6631 224.3391 267.9784 277.3828 287.3460 299.9919 313.7483 341.7273 377.7645 382.3653 396.4650 417.5858 424.7521 455.4996 459.1919 464.8163 502.1747 522.5872 532.0196 571.1227 583.9455 613.2886 661.4474 686.1892 713.7622 731.0947 744.5682 757.2385 775.9912 784.9335 849.9601 872.3442 889.0108 908.2536 921.0497 930.6075 949.8307 968.2504 973.5527 975.5773 1005.8723 1038.7742 1046.1330 1057.4009 1071.1696 1073.2259 1088.7778 1097.2993 1137.0820 1147.3411 1160.0947 1174.8594 1186.4663 1187.6275 1203.6437 1225.6026 1250.9432 1257.5094 1297.8951 1312.8591 1315.6280 1349.7158 1353.5779 1360.7630 1396.6765 1422.5653 1438.0933 1449.6795 1465.4606 1482.4977 1485.2276 1489.6642 1507.1483 1508.8619 1542.4415 1605.2023 1633.2936 3069.7622 3084.2796 3113.0062 3133.6146 3139.8528 3139.8759 3170.1216 3181.0279 3190.3526 3199.0445 3220.4939 3233.4707 3255.9412 3433.8447 3593.8673 8.4970 8.8656 7.0012 6.1673 6.2765 8.4673 8.4932 5.1759 7.2936 6.2515 9.4769 7.9886 5.7910 5.8776 4.4006 3.2257 5.1196 3.3489 1.4863 4.5872 5.2431 6.0893 5.0587 2.8038 2.4732 2.5324 1.5890 2.1032 8.7579 3.2458 5.9259 2.6093 4.1793 5.6656 7.0716 2.3919 5.6438 1.8996 1.7074 1.1876 4.2849 2.3853 1.7126 2.1373 1.3859 3.2790 1.6194 3.7452 1.5130 2.7594 1.3143 3.7720 4.5455 2.3662 1.6535 1.9610 2.3837 1.4016 6.1850 1.7477 2.3432 1.6801 1.1417 1.2496 1.8232 2.4755 2.3139 1.8761 2.1559 1.8129 3.7484 2.2189 3.6455 1.4140 1.4265 1.4233 1.6013 1.0932 2.1004 1.2955 1.3384 1.1330 2.3737 3.3581 2.1200 5.5030 6.0750 1.0600 1.0616 1.1038 1.0545 1.0551 1.1061 1.0868 1.0903 1.0948 1.0969 1.1200 1.1172 1.1026 1.0709 1.0847 0.0052 0.0076 0.0102 0.0143 0.0288 0.0662 0.0794 0.0679 0.1134 0.1113 0.1822 0.2369 0.2450 0.2664 0.2141 0.1710 0.2969 0.2304 0.1250 0.3951 0.4856 0.6256 0.5377 0.3428 0.3073 0.3224 0.2361 0.3384 1.4605 0.6238 1.1906 0.5782 1.0773 1.5718 2.1226 0.7533 1.8434 0.6418 0.6058 0.4311 1.8238 1.0695 0.7975 1.0388 0.6927 1.6731 0.8608 2.0687 0.8449 1.5474 0.7835 2.3981 2.9309 1.5588 1.1178 1.3308 1.6648 0.9943 4.7117 1.3555 1.8580 1.3664 0.9469 1.0384 1.5562 2.1908 2.1334 1.7479 2.1397 1.8410 3.8227 2.3816 3.9353 1.5426 1.6395 1.6970 1.9512 1.3536 2.6577 1.6775 1.7395 1.4814 3.1768 4.5044 2.9717 8.3543 9.5482 5.8854 5.9498 6.3021 6.1006 6.1288 6.4248 6.4349 6.5003 6.5653 6.6139 6.8438 6.8822 6.8870 7.4401 8.2542 1.9197 4.0232 0.2654 2.8442 5.9826 5.3811 20.3263 0.2854 6.8853 2.3736 6.1192 1.1687 6.1794 11.1538 3.4929 2.7808 1.9909 1.8990 239.6088 4.1158 7.1889 1.3921 1.3456 20.9442 17.1071 0.4306 66.7367 27.0674 18.7436 15.6589 7.7691 16.1061 17.8759 38.0952 7.3347 36.6894 29.5763 56.0268 55.4022 6.7953 2.6553 18.4295 6.8044 7.9210 11.0246 20.2901 1.0250 5.8471 2.9259 3.9647 0.2080 37.1258 34.3421 21.7515 44.4573 19.5437 121.5426 4.8541 21.1700 11.7421 153.4116 7.9383 0.0723 2.2867 82.9899 5.8739 153.7670 44.1164 225.3420 6.9813 24.2224 57.2572 132.5285 7.9885 77.2625 100.4976 80.9495 10.0516 39.3973 6.9007 5.7649 25.1520 62.0018 205.2338 36.9839 12.3847 4.0756 16.2462 12.5136 6.9140 6.0025 5.3001 0.9449 0.9051 9.6885 13.6608 5.8609 0.3361 0.7125 9.6107 1294.8851 418.5942 0.06 0.08 0.13 0.15 -0.02 0.02 -0.16 -0.11 0.11 -0.00 0.16 -0.06 -0.03 -0.03 -0.01 0.00 -0.03 -0.12 -0.09 -0.13 -0.10 0.03 0.13 0.06 0.05 0.21 0.07 0.05 0.17 0.07 -0.01 0.10 0.00 -0.03 0.05 0.00 -0.01 0.09 -0.01 -0.01 0.00 -0.03 0.06 -0.05 -0.02 -0.07 -0.03 -0.07 -0.09 -0.09 -0.00 -0.03 -0.09 -0.17 0.07 -0.14 -0.05 -0.06 -0.12 -0.10 0.00 -0.17 -0.09 0.04 0.24 0.02 0.08 0.22 0.11 0.07 0.16 0.11 0.02 0.17 0.04 0.00 0.07 -0.01 -0.08 0.06 0.02 0.01 0.11 0.02 -0.05 0.11 -0.03 -0.05 0.06 0.03 0.05 0.00 -0.14 -0.12 0.01 -0.08 -0.02 -0.11 -0.25 0.12 -0.17 -0.04 -0.12 -0.14 -0.13 0.01 -0.23 -0.11 -0.07 -0.01 -0.01 0.02 -0.01 -0.23 0.06 -0.13 0.25 0.07 -0.04 0.03 0.02 0.02 0.00 -0.04 0.11 -0.18 -0.05 0.03 -0.11 -0.03 -0.03 0.02 -0.04 -0.08 0.01 -0.03 -0.03 0.01 0.02 -0.03 0.03 0.03 0.04 0.04 0.02 -0.07 0.03 0.02 -0.00 0.04 0.02 0.03 -0.07 0.01 0.03 0.17 0.01 -0.03 0.04 -0.07 0.10 -0.23 0.02 0.10 -0.06 0.01 0.10 0.19 0.01 0.13 0.08 -0.02 -0.10 0.03 -0.07 -0.09 -0.00 -0.06 -0.01 -0.01 0.00 -0.03 0.03 0.03 0.09 0.00 0.06 0.05 0.10 0.01 -0.10 -0.03 0.02 -0.11 0.08 0.06 -0.08 0.12 -0.03 0.12 -0.19 0.01 0.00 0.25 -0.12 0.16 -0.36 0.02 0.12 -0.14 0.00 0.12 0.30 0.01 0.18 0.09 0.01 0.05 -0.09 0.10 -0.01 -0.12 0.00 -0.02 0.04 0.01 0.05 -0.09 -0.00 0.03 -0.04 0.06 -0.04 0.05 0.12 -0.15 0.21 -0.01 0.05 -0.08 -0.01 0.05 -0.08 -0.01 0.04 -0.08 -0.00 0.05 -0.08 -0.02 0.05 -0.07 0.00 0.04 -0.08 -0.03 0.01 -0.03 -0.02 -0.01 0.00 -0.10 0.00 0.05 0.04 -0.05 0.07 0.12 -0.14 0.19 -0.09 -0.03 0.13 -0.18 -0.02 0.18 -0.18 -0.03 0.23 -0.02 0.05 -0.07 -0.01 0.05 -0.08 -0.01 0.04 -0.09 -0.01 0.04 -0.07 -0.02 0.07 -0.08 -0.03 0.06 -0.05 0.02 0.04 -0.07 0.00 0.04 -0.09 0.01 0.03 -0.05 0.03 0.02 -0.05 -0.10 0.02 0.02 0.17 -0.20 0.26 -0.09 -0.04 0.16 -0.24 -0.02 0.24 -0.24 -0.05 0.34 0.03 0.02 -0.08 0.14 0.02 -0.07 -0.12 0.06 -0.06 -0.08 -0.03 0.14 -0.02 0.02 0.00 0.04 -0.04 0.06 -0.02 -0.05 0.03 -0.07 -0.03 0.01 -0.16 -0.09 0.04 -0.16 -0.10 -0.05 -0.03 0.01 0.08 -0.00 0.04 0.05 -0.00 0.06 0.11 0.01 0.04 0.10 0.10 0.01 -0.04 -0.04 0.03 0.15 -0.05 0.01 -0.01 0.04 -0.08 0.06 0.17 -0.01 -0.16 0.02 0.01 0.05 0.13 -0.02 -0.12 -0.20 -0.10 0.13 -0.17 -0.10 0.02 -0.17 -0.11 -0.14 -0.20 -0.12 -0.04 0.03 0.06 0.03 0.01 0.05 0.08 -0.00 0.09 0.15 0.02 0.09 0.07 -0.07 -0.02 0.09 0.06 -0.01 0.04 -0.11 0.05 0.26 0.08 -0.12 0.09 0.25 -0.03 -0.28 -0.02 0.01 0.09 0.18 -0.04 -0.22 0.07 -0.02 -0.05 0.13 0.05 -0.07 -0.03 0.03 -0.05 -0.03 -0.04 0.06 -0.02 -0.09 0.15 -0.08 -0.04 0.11 -0.15 0.14 -0.12 0.10 -0.06 0.00 0.19 -0.08 -0.05 0.17 -0.13 0.05 0.00 -0.02 0.03 -0.05 -0.08 0.09 -0.03 0.09 -0.02 -0.01 0.06 -0.04 0.01 0.03 -0.01 -0.06 0.04 -0.04 -0.07 0.03 -0.00 -0.15 0.09 -0.04 -0.04 -0.02 0.07 -0.12 -0.01 0.03 -0.11 -0.03 0.11 0.18 -0.08 -0.06 0.23 -0.08 -0.11 0.21 -0.16 0.05 0.16 -0.16 0.09 -0.07 -0.11 0.11 -0.10 -0.09 0.05 -0.07 0.15 0.07 -0.02 0.15 -0.08 -0.03 -0.03 0.03 -0.05 -0.12 0.24 -0.07 0.06 -0.09 -0.20 0.15 -0.08 -0.02 -0.04 0.11 -0.17 -0.02 0.04 -0.16 -0.07 0.18 0.36 -0.08 0.02 -0.07 -0.02 -0.03 0.07 0.01 0.08 -0.01 -0.01 -0.00 -0.01 0.04 0.01 -0.02 0.05 0.01 -0.01 0.10 -0.01 0.01 -0.01 -0.00 -0.19 0.11 0.13 -0.21 -0.05 -0.14 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.04 0.01 -0.04 -0.05 -0.01 -0.04 -0.05 -0.02 -0.03 -0.07 -0.02 -0.04 0.01 0.06 0.01 -0.03 0.09 -0.00 -0.07 -0.03 -0.01 -0.08 -0.03 -0.03 -0.08 -0.03 -0.01 -0.34 0.20 0.22 -0.10 0.16 0.22 -0.15 -0.12 -0.23 -0.37 -0.08 -0.22 -0.03 -0.05 0.03 0.01 -0.03 -0.05 -0.04 0.04 0.00 -0.05 0.05 -0.07 -0.01 0.01 -0.01 -0.00 0.03 0.05 -0.07 -0.02 -0.05 -0.04 0.11 -0.01 -0.06 -0.03 0.00 -0.09 -0.03 -0.02 -0.09 -0.04 -0.00 -0.05 -0.05 0.04 0.14 0.13 0.10 0.24 -0.14 -0.02 -0.12 0.01 -0.10 -0.07 -0.11 -0.07 -0.18 -0.04 -0.04 0.03 0.03 0.08 -0.04 -0.01 -0.02 -0.07 0.05 0.00 -0.07 0.04 -0.03 -0.06 -0.03 -0.06 -0.08 -0.17 -0.11 -0.01 0.08 -0.00 -0.03 0.11 0.04 0.05 0.07 0.00 -0.08 0.10 0.08 0.06 -0.08 -0.00 -0.12 0.04 0.06 0.09 0.01 -0.08 -0.07 0.04 0.03 0.04 -0.00 -0.07 -0.08 0.07 -0.02 -0.06 0.06 0.05 -0.07 0.05 -0.02 -0.07 0.05 -0.06 -0.06 -0.29 -0.03 -0.11 -0.21 -0.25 -0.04 0.11 0.05 0.08 0.10 -0.05 -0.14 0.01 -0.14 -0.28 -0.07 -0.05 -0.14 0.12 0.13 -0.18 0.12 0.10 0.16 -0.02 -0.13 -0.13 0.02 0.05 0.07 -0.04 -0.13 0.08 0.06 -0.07 -0.13 -0.07 0.06 0.01 0.01 0.00 -0.05 0.06 -0.05 -0.02 0.01 -0.02 -0.03 0.02 -0.02 0.00 0.01 0.02 0.05 0.03 -0.02 0.17 0.06 -0.09 0.15 -0.04 0.04 -0.02 0.03 -0.03 -0.02 -0.00 -0.04 -0.00 -0.01 0.02 -0.04 -0.05 0.07 0.01 -0.05 -0.04 -0.11 -0.03 0.22 0.00 0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 -0.18 -0.09 -0.02 0.19 0.04 -0.02 -0.06 0.16 0.09 -0.13 0.26 0.08 -0.12 0.23 -0.09 0.08 0.12 -0.07 0.07 -0.03 -0.03 -0.02 -0.03 -0.01 -0.07 0.06 -0.03 -0.00 0.00 -0.02 0.03 -0.06 0.03 -0.04 -0.04 0.03 -0.03 -0.17 -0.03 0.36 -0.02 0.03 0.01 0.16 -0.04 -0.32 -0.15 -0.00 0.33 0.09 -0.02 -0.15 0.00 0.15 -0.13 -0.02 -0.07 0.01 0.00 -0.06 0.02 0.08 0.11 -0.15 0.00 -0.16 0.18 -0.05 -0.14 0.21 -0.13 0.09 -0.07 0.00 0.08 -0.03 -0.12 0.04 0.02 -0.10 0.13 -0.10 0.05 0.03 -0.05 -0.06 -0.09 0.02 0.07 -0.07 -0.02 0.06 -0.06 0.03 0.03 -0.04 0.04 0.12 -0.04 0.03 -0.05 -0.03 0.02 -0.12 0.02 0.05 0.03 0.02 0.05 0.14 0.01 0.02 0.10 0.03 0.04 -0.10 0.01 0.06 -0.20 0.03 0.06 -0.17 0.18 -0.14 -0.07 0.16 -0.14 -0.09 -0.14 0.06 -0.18 -0.10 -0.04 0.12 -0.10 -0.08 0.07 -0.10 0.02 0.06 0.05 -0.08 -0.05 -0.20 0.30 0.16 -0.07 0.03 -0.17 0.07 0.03 -0.01 0.04 0.06 0.19 0.02 0.01 0.10 0.07 0.04 0.05 -0.07 -0.00 0.08 -0.06 -0.05 -0.10 0.05 0.06 -0.16 0.03 -0.10 -0.11 0.09 -0.09 -0.14 0.10 -0.06 -0.01 0.02 0.12 -0.03 -0.02 -0.05 0.08 0.08 -0.09 0.05 -0.07 -0.01 -0.08 -0.02 -0.07 -0.08 -0.03 -0.11 0.02 -0.06 0.05 0.03 -0.04 0.11 0.01 -0.02 0.12 0.15 -0.03 0.02 -0.05 0.05 0.02 -0.07 0.05 0.07 0.01 0.03 0.14 0.21 0.02 -0.06 0.12 0.04 0.04 0.02 0.16 -0.15 0.20 0.12 -0.08 0.15 -0.15 0.05 -0.04 -0.11 -0.01 -0.11 -0.11 -0.06 -0.02 -0.06 -0.19 0.08 -0.08 0.01 0.07 -0.08 0.07 -0.19 -0.01 -0.10 -0.18 0.11 -0.10 0.21 -0.06 -0.02 -0.07 0.05 0.12 -0.05 0.06 0.17 0.31 0.02 -0.18 0.14 0.08 0.02 0.06 0.22 -0.07 -0.05 -0.08 -0.14 0.17 -0.08 -0.13 -0.12 0.06 0.19 -0.04 -0.05 -0.08 -0.09 0.01 -0.14 0.06 -0.08 0.08 -0.02 0.07 0.13 0.02 -0.02 0.09 0.01 -0.09 0.14 -0.05 0.07 0.17 0.00 -0.01 0.05 -0.06 0.07 0.16 -0.05 -0.02 0.10 -0.07 -0.02 0.10 0.01 -0.03 -0.06 0.05 -0.09 0.00 -0.03 -0.02 -0.03 -0.08 -0.01 0.12 0.06 -0.04 -0.15 -0.01 -0.02 -0.01 -0.00 -0.02 0.15 0.07 -0.02 -0.00 0.05 -0.13 0.09 -0.03 -0.13 0.23 0.12 -0.04 0.07 -0.02 -0.02 0.02 -0.05 0.09 0.20 -0.11 0.11 0.12 -0.13 0.10 0.08 -0.15 0.05 -0.23 0.04 -0.03 -0.12 -0.06 0.02 -0.03 -0.11 -0.00 0.18 0.16 -0.04 -0.31 -0.00 -0.03 -0.04 0.05 0.03 -0.00 0.01 0.02 0.06 -0.09 0.06 -0.13 0.21 -0.03 -0.02 -0.04 -0.06 0.10 -0.24 0.16 -0.25 0.02 -0.13 0.27 0.06 -0.01 0.03 -0.04 -0.08 0.07 -0.02 0.03 -0.02 0.07 -0.03 0.01 -0.03 -0.02 0.09 0.03 -0.06 -0.07 0.07 -0.03 -0.12 0.06 -0.01 -0.11 0.06 -0.01 -0.04 0.01 -0.11 0.19 -0.15 0.06 -0.05 0.04 0.00 -0.06 -0.00 0.02 0.08 -0.01 0.03 0.06 -0.01 -0.14 0.14 -0.13 -0.11 0.07 -0.10 0.08 -0.06 0.04 0.05 -0.03 -0.04 0.01 0.07 -0.05 -0.01 0.11 -0.01 -0.07 -0.09 0.00 -0.07 -0.05 0.25 0.00 0.03 -0.24 0.13 -0.21 0.07 -0.02 -0.03 -0.21 0.14 -0.16 0.02 0.02 -0.07 -0.05 0.03 0.19 -0.06 0.05 0.15 -0.01 -0.11 -0.01 -0.02 -0.02 -0.06 0.02 0.02 -0.06 0.04 -0.04 0.03 0.10 -0.09 0.21 0.02 0.04 -0.05 0.01 -0.05 0.04 0.01 0.00 -0.11 0.01 0.10 -0.10 0.02 0.13 -0.12 0.02 0.04 -0.06 -0.01 0.09 0.06 0.01 0.07 0.01 -0.08 0.04 0.17 -0.09 0.03 0.19 -0.12 0.03 0.14 0.05 -0.08 0.14 -0.01 0.02 -0.10 -0.04 -0.00 0.11 0.00 -0.02 -0.08 0.05 -0.04 -0.12 0.04 0.12 -0.18 -0.01 0.11 -0.01 0.01 0.15 -0.03 0.04 0.16 -0.20 -0.05 0.16 0.00 -0.11 0.12 0.15 0.08 0.08 0.04 0.07 0.08 -0.01 0.09 0.06 -0.04 0.12 -0.05 0.12 -0.16 0.05 0.17 -0.05 0.07 -0.23 -0.02 -0.02 0.11 0.07 -0.03 -0.24 0.16 -0.08 -0.32 0.04 0.04 0.00 0.07 0.08 0.00 -0.02 0.01 0.01 0.23 0.11 -0.22 -0.02 0.04 -0.05 0.01 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.08 -0.00 -0.17 0.06 0.01 -0.13 0.09 0.01 -0.04 -0.01 0.01 -0.03 -0.01 -0.04 -0.15 -0.02 -0.12 -0.00 0.11 -0.16 0.03 0.11 -0.12 0.00 0.13 -0.01 0.03 -0.04 0.02 -0.01 0.01 -0.13 0.01 0.05 -0.02 -0.01 -0.08 -0.00 -0.00 -0.15 0.01 -0.23 0.16 -0.01 -0.20 -0.08 -0.04 -0.11 -0.00 0.04 -0.15 0.18 0.00 -0.04 -0.00 0.06 -0.04 -0.02 -0.04 -0.22 -0.13 0.03 -0.24 0.09 0.17 -0.11 0.13 -0.01 0.03 -0.05 -0.14 0.01 0.17 0.03 -0.03 0.04 -0.12 0.00 0.05 0.06 -0.01 -0.20 0.10 0.00 -0.33 0.01 -0.02 -0.01 0.05 0.01 0.03 0.08 -0.07 -0.06 0.17 -0.10 0.08 -0.12 0.07 -0.06 -0.03 -0.02 0.04 -0.12 -0.01 -0.01 -0.06 0.01 -0.03 0.04 0.17 -0.06 0.00 -0.01 0.00 -0.04 0.01 0.01 -0.07 0.20 0.07 -0.05 -0.08 -0.01 -0.02 -0.04 -0.01 -0.03 -0.03 -0.02 0.03 -0.02 0.02 -0.14 0.02 -0.05 -0.04 -0.06 0.05 -0.03 0.02 -0.02 0.04 0.03 0.02 0.02 0.05 0.01 -0.03 0.28 -0.17 0.17 0.22 0.01 0.13 -0.11 0.08 -0.13 -0.05 -0.03 -0.01 0.39 -0.06 -0.07 0.26 0.30 -0.03 -0.11 -0.07 -0.07 -0.11 0.04 0.21 -0.08 0.21 -0.03 0.02 -0.02 0.06 -0.05 0.05 0.01 -0.13 0.11 -0.06 0.04 -0.04 0.06 0.04 0.04 0.02 0.08 0.01 0.05 -0.00 -0.01 -0.03 -0.01 -0.02 -0.02 -0.02 0.02 0.06 -0.10 0.08 -0.09 0.06 -0.14 -0.07 -0.01 0.01 -0.03 0.03 0.01 0.07 -0.03 -0.01 0.00 -0.10 0.01 0.07 0.24 -0.01 0.04 -0.04 0.01 0.01 -0.04 -0.01 0.03 0.05 -0.00 0.00 0.03 0.04 0.00 0.02 0.05 -0.03 0.02 0.03 -0.05 0.04 -0.08 -0.03 -0.01 0.08 0.01 -0.00 0.04 -0.01 -0.01 -0.02 0.01 -0.02 -0.03 0.21 -0.28 0.00 -0.28 -0.19 0.04 -0.13 0.42 0.09 0.31 0.36 -0.12 0.05 -0.07 0.01 0.06 -0.06 -0.05 0.02 0.10 0.06 0.06 0.10 -0.06 0.11 0.01 -0.03 -0.14 0.04 -0.09 -0.06 0.03 0.04 -0.01 -0.04 0.17 0.02 -0.02 0.05 -0.01 -0.02 -0.05 0.04 -0.05 -0.07 -0.00 0.06 -0.13 0.06 0.07 0.02 -0.05 0.04 0.04 -0.06 -0.19 0.07 0.06 -0.03 0.02 0.04 -0.00 -0.01 0.07 0.00 -0.00 -0.02 -0.07 0.05 0.03 0.22 0.10 0.02 0.13 0.09 -0.02 -0.15 0.02 0.04 -0.14 -0.01 -0.04 -0.16 0.00 -0.05 -0.05 -0.01 -0.09 -0.01 -0.03 -0.02 -0.04 0.02 0.07 -0.01 0.01 0.03 0.03 -0.04 -0.09 0.00 -0.03 -0.00 -0.01 -0.01 -0.04 0.03 -0.04 0.03 0.33 -0.13 0.05 0.26 0.34 0.12 0.08 0.30 -0.08 0.17 -0.11 0.01 -0.18 0.03 0.11 -0.16 -0.08 -0.08 -0.19 -0.05 -0.01 -0.20 0.05 0.02 0.02 -0.16 -0.00 0.03 -0.08 -0.01 -0.05 0.04 0.00 0.06 -0.07 -0.11 0.02 -0.04 0.04 0.01 -0.00 -0.02 0.07 -0.07 -0.07 0.01 -0.02 -0.07 0.00 -0.04 -0.05 -0.00 0.01 0.15 -0.03 -0.01 -0.02 -0.01 -0.07 -0.05 -0.02 0.01 0.02 0.03 0.01 0.06 -0.03 0.01 0.03 0.15 0.08 -0.02 -0.12 -0.05 0.06 -0.03 0.01 0.04 -0.08 -0.00 0.07 0.07 0.01 0.05 0.08 0.03 0.07 0.05 0.06 -0.03 0.05 -0.00 0.01 0.01 -0.05 -0.02 0.02 0.04 0.07 -0.02 0.06 -0.04 -0.03 -0.02 0.01 -0.08 -0.00 -0.17 0.34 0.03 0.23 0.24 0.22 0.15 -0.28 -0.11 -0.28 -0.21 -0.07 0.07 -0.14 0.04 0.06 -0.10 -0.07 0.02 0.12 0.08 0.13 0.11 -0.06 0.13 -0.13 0.16 -0.14 0.02 -0.09 -0.08 0.10 -0.03 -0.04 0.03 0.09 0.13 -0.07 0.09 -0.08 -0.06 -0.06 0.02 -0.14 -0.02 -0.00 -0.02 -0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 0.02 -0.01 0.01 -0.00 0.01 -0.05 0.06 -0.11 -0.01 0.01 -0.02 -0.02 -0.00 0.02 -0.00 0.01 0.02 0.00 0.02 0.04 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.03 -0.03 0.06 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.01 0.02 0.00 -0.01 -0.02 0.00 0.04 0.01 0.02 0.08 0.00 0.03 0.02 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.02 0.04 -0.00 -0.01 0.02 0.35 -0.42 0.76 0.00 0.01 -0.03 0.10 -0.12 0.21 0.03 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 0.03 -0.02 0.13 0.12 0.06 -0.06 0.03 -0.04 -0.01 0.02 -0.01 -0.15 0.11 0.03 -0.05 -0.02 -0.05 0.01 -0.06 0.04 0.04 -0.02 0.09 0.06 -0.06 0.01 -0.02 -0.04 -0.00 -0.09 -0.15 0.03 0.01 -0.07 0.01 -0.03 -0.06 0.01 0.04 -0.11 -0.04 -0.06 -0.06 -0.08 -0.05 -0.01 -0.04 -0.03 0.07 0.05 -0.00 -0.04 0.01 0.01 0.06 -0.10 0.05 0.01 0.01 0.06 0.01 0.02 0.09 -0.07 -0.11 0.01 0.11 0.11 0.00 -0.14 -0.00 -0.13 -0.36 -0.06 -0.16 -0.04 0.01 -0.06 -0.04 -0.02 -0.03 -0.10 0.06 0.10 -0.03 -0.03 0.10 -0.18 0.08 0.06 -0.12 0.13 -0.28 0.44 -0.02 -0.07 0.16 0.02 -0.01 0.17 -0.18 0.10 0.01 0.07 0.08 0.02 0.07 0.12 -0.16 0.04 0.09 0.09 -0.07 0.19 -0.06 -0.01 -0.02 -0.00 -0.06 -0.11 0.06 0.01 -0.02 0.02 -0.02 -0.01 0.02 -0.01 0.02 0.01 -0.06 0.06 -0.06 -0.01 -0.03 -0.13 -0.01 -0.02 -0.05 -0.00 -0.00 -0.06 -0.01 0.06 -0.04 0.07 -0.18 0.01 0.08 0.01 0.06 0.06 0.06 0.02 0.05 -0.03 0.01 0.00 -0.01 0.01 -0.02 0.02 0.01 0.06 -0.10 0.03 0.01 -0.16 0.02 0.00 -0.16 0.03 -0.01 -0.06 -0.07 0.03 -0.04 -0.27 -0.04 -0.01 -0.11 0.04 -0.04 0.05 -0.02 0.13 -0.09 -0.05 0.09 0.04 0.09 -0.37 -0.28 0.12 -0.38 0.26 0.01 0.07 -0.16 -0.02 -0.03 0.05 -0.00 0.03 -0.06 -0.04 0.03 0.01 0.15 -0.18 0.08 -0.03 -0.18 -0.01 -0.01 -0.16 0.04 -0.02 -0.10 -0.03 0.02 0.08 0.00 -0.07 -0.04 0.01 0.07 0.22 0.16 0.03 -0.08 -0.09 -0.07 -0.06 0.01 0.10 0.08 0.01 0.04 0.06 -0.05 0.03 0.03 -0.09 0.00 0.02 -0.14 0.06 0.18 0.14 0.09 -0.03 0.04 -0.02 -0.02 0.13 -0.03 -0.12 0.03 -0.09 -0.04 -0.07 0.03 -0.13 0.00 0.11 -0.03 -0.08 -0.03 0.07 0.06 -0.10 -0.01 -0.08 0.04 -0.06 0.02 -0.07 0.02 -0.00 0.02 0.02 -0.06 0.02 0.02 -0.09 0.01 0.01 -0.17 -0.02 0.01 -0.13 0.27 -0.21 0.16 -0.02 -0.08 -0.16 0.10 -0.11 -0.01 -0.20 -0.10 0.25 0.06 0.23 0.11 -0.21 -0.06 -0.06 0.06 -0.15 0.00 -0.10 0.15 0.13 -0.11 -0.00 -0.11 0.12 -0.02 0.05 -0.08 0.12 0.04 -0.06 -0.01 -0.02 -0.01 0.08 -0.01 0.07 0.00 -0.01 -0.14 0.07 -0.00 -0.06 0.12 0.02 0.03 0.07 -0.02 -0.12 -0.08 0.01 0.28 -0.05 0.01 0.05 -0.01 0.19 0.06 -0.01 -0.18 0.08 0.00 0.02 0.00 -0.01 0.08 0.05 -0.03 -0.04 0.03 -0.06 -0.04 -0.03 -0.02 -0.03 0.00 -0.07 0.07 -0.15 0.05 0.04 0.02 -0.08 -0.01 -0.06 -0.03 0.03 0.04 -0.06 0.02 0.01 -0.03 -0.04 -0.04 0.03 0.29 0.02 0.00 0.32 0.03 -0.02 -0.31 -0.04 -0.01 -0.28 -0.07 -0.02 0.09 0.09 -0.03 0.04 0.09 -0.07 -0.10 -0.02 -0.07 0.02 -0.16 0.14 -0.28 0.11 0.11 -0.02 -0.03 -0.07 0.14 0.10 -0.18 -0.04 -0.10 -0.03 0.10 0.06 -0.05 0.03 0.04 0.02 -0.08 -0.00 0.02 0.02 0.02 -0.05 0.00 0.03 0.03 0.01 0.04 -0.00 0.04 -0.02 0.04 0.02 0.03 0.03 -0.01 -0.04 -0.05 -0.01 0.03 0.01 -0.03 0.02 0.01 -0.05 -0.00 0.00 -0.09 -0.00 0.02 0.03 -0.01 -0.10 0.02 -0.03 -0.08 0.04 -0.06 0.06 0.10 -0.06 0.04 0.14 0.03 0.05 -0.14 -0.05 0.02 0.02 0.02 -0.05 -0.03 0.07 0.02 -0.11 -0.08 0.05 0.02 -0.04 0.02 0.03 -0.01 0.01 -0.03 0.02 0.01 -0.05 -0.00 0.00 -0.12 -0.00 0.00 -0.10 -0.02 -0.32 0.17 0.02 -0.18 -0.26 -0.04 -0.23 -0.18 0.03 -0.25 0.24 0.10 0.15 -0.11 0.07 0.04 -0.00 0.14 0.05 -0.36 0.05 -0.09 -0.05 0.21 -0.01 -0.33 -0.10 0.04 0.02 -0.04 -0.02 0.02 0.00 0.02 0.02 -0.01 0.07 -0.02 0.03 0.04 0.01 0.07 -0.04 -0.04 -0.01 0.03 0.03 0.03 0.02 -0.01 -0.04 -0.05 -0.01 -0.04 -0.00 -0.02 -0.01 0.01 -0.06 -0.01 0.00 0.01 -0.02 -0.03 -0.01 -0.03 -0.08 -0.02 0.01 0.13 0.05 -0.02 -0.09 0.06 -0.06 -0.04 0.00 0.06 -0.11 -0.00 -0.04 0.02 0.03 0.01 -0.04 -0.03 -0.03 -0.03 -0.06 0.06 -0.06 0.04 -0.02 -0.00 0.03 0.00 0.01 -0.08 0.00 0.01 -0.07 -0.01 0.00 0.03 -0.01 -0.00 0.03 -0.07 -0.23 0.08 0.00 -0.14 -0.20 0.08 0.38 0.42 0.01 0.40 -0.30 0.03 -0.18 0.21 0.08 0.02 0.01 0.11 -0.13 -0.05 0.04 -0.07 -0.06 -0.00 -0.02 -0.14 0.12 -0.04 0.06 -0.02 0.07 0.06 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.03 -0.03 -0.01 -0.06 -0.02 -0.07 0.02 -0.04 -0.02 -0.02 -0.02 0.01 0.05 0.05 0.01 0.08 -0.04 0.01 0.01 -0.01 0.10 0.03 0.01 -0.03 0.00 -0.05 -0.04 0.01 0.11 -0.00 0.01 0.02 0.01 -0.05 -0.02 0.09 -0.10 0.00 0.12 0.06 -0.04 -0.09 0.05 -0.02 -0.03 -0.01 0.05 0.03 0.03 -0.00 -0.10 -0.02 -0.01 0.06 -0.03 0.01 0.02 -0.00 -0.01 0.12 -0.02 -0.02 0.15 0.00 0.02 -0.04 0.01 0.02 -0.07 0.01 0.44 -0.23 0.00 0.24 0.40 0.05 0.08 0.11 0.05 0.09 -0.08 -0.13 -0.20 0.11 -0.07 -0.04 0.01 0.17 -0.05 -0.28 -0.05 0.09 0.06 0.14 -0.02 -0.31 -0.00 0.00 0.08 -0.01 0.03 -0.01 0.00 0.03 0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.02 0.00 -0.03 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.04 -0.03 -0.03 0.02 0.00 -0.03 0.01 0.04 -0.08 -0.01 -0.03 0.02 0.00 -0.02 0.01 -0.03 -0.04 0.06 -0.02 0.02 0.04 0.05 0.00 -0.09 -0.03 0.02 0.03 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.07 -0.04 0.01 0.04 0.03 -0.00 -0.04 -0.03 -0.00 0.02 -0.00 0.05 -0.08 -0.00 0.04 -0.10 -0.00 0.02 -0.01 0.03 -0.01 0.08 -0.04 -0.10 -0.03 -0.02 -0.10 0.14 -0.24 -0.58 0.65 0.01 -0.02 0.02 -0.06 0.03 0.07 0.00 -0.01 0.00 -0.03 0.01 0.05 0.05 0.00 -0.14 -0.10 0.01 0.13 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.03 0.02 0.04 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 -0.00 0.01 -0.02 0.02 -0.00 -0.01 0.01 -0.02 -0.01 0.02 0.03 0.02 0.03 0.02 0.02 -0.03 -0.01 0.02 -0.01 -0.06 0.07 -0.01 -0.13 -0.06 0.01 0.12 0.04 -0.01 -0.05 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.00 0.06 -0.06 0.00 0.12 0.08 -0.02 -0.11 0.01 -0.00 -0.04 -0.03 0.00 -0.03 -0.00 0.01 0.03 -0.02 -0.00 0.08 0.01 -0.12 0.06 0.02 -0.05 -0.10 -0.00 -0.06 -0.13 -0.06 -0.06 0.02 -0.24 -0.48 0.58 -0.00 0.02 -0.00 0.04 -0.01 -0.05 0.00 -0.00 -0.01 -0.02 -0.00 0.04 -0.14 0.01 0.27 0.18 -0.02 -0.28 -0.01 -0.02 -0.01 -0.01 0.02 -0.01 0.10 0.32 0.15 0.03 0.02 0.04 -0.10 -0.22 -0.09 -0.12 -0.26 -0.11 0.06 -0.12 -0.12 0.05 0.03 0.01 0.01 -0.01 0.06 0.02 0.00 -0.02 -0.05 0.05 0.00 -0.12 0.04 0.01 -0.07 0.00 -0.04 -0.01 0.00 -0.05 -0.01 -0.01 0.04 0.04 0.02 -0.00 0.06 -0.03 -0.07 -0.08 -0.17 -0.05 0.01 -0.04 0.03 0.02 -0.01 0.06 0.08 -0.04 0.00 0.00 -0.03 0.12 -0.01 -0.02 0.03 -0.00 0.01 -0.06 0.01 0.00 -0.03 0.04 0.30 -0.18 -0.29 0.15 0.32 -0.06 -0.04 -0.11 -0.11 -0.05 0.03 0.09 0.13 0.02 -0.10 -0.28 -0.08 0.06 0.00 0.01 -0.15 -0.10 0.06 0.00 -0.04 0.02 -0.05 -0.02 0.08 0.11 -0.03 -0.04 0.01 0.05 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.06 -0.09 0.01 -0.02 0.01 -0.02 0.01 -0.05 0.01 0.01 -0.02 -0.06 -0.14 -0.04 0.02 0.01 -0.14 -0.04 0.01 -0.09 -0.00 -0.13 0.12 0.07 -0.05 0.18 -0.05 -0.02 0.08 0.04 0.00 -0.07 0.00 0.01 0.01 0.01 0.01 -0.03 -0.01 0.03 -0.06 0.03 -0.02 0.05 -0.01 0.01 0.05 -0.04 0.01 0.05 0.04 -0.01 -0.06 0.05 0.07 -0.34 0.00 0.03 0.02 0.01 0.00 0.09 -0.03 0.07 -0.24 0.08 0.16 0.04 0.15 0.01 0.41 -0.17 0.10 0.26 -0.03 0.10 -0.07 0.02 0.21 -0.32 -0.06 0.05 -0.13 -0.02 0.01 0.02 0.05 -0.06 0.14 -0.04 0.01 0.11 -0.11 0.01 0.16 0.07 -0.03 -0.12 0.01 -0.01 -0.00 0.03 -0.04 0.02 0.03 0.06 0.03 -0.04 0.00 -0.00 -0.01 -0.03 -0.00 -0.07 -0.03 -0.01 -0.08 -0.05 0.00 -0.06 0.03 0.00 -0.03 0.01 -0.04 -0.03 -0.01 0.08 0.14 -0.01 -0.03 0.10 0.03 -0.02 0.30 -0.03 0.08 0.18 -0.06 0.09 0.04 0.07 -0.01 -0.10 -0.17 -0.04 -0.06 -0.00 0.00 -0.07 -0.06 0.02 -0.02 0.20 -0.02 -0.12 -0.02 -0.06 -0.24 0.11 -0.15 -0.03 0.03 -0.08 0.03 0.03 -0.07 0.00 -0.04 0.07 -0.03 -0.04 0.15 0.09 0.13 -0.10 0.06 0.07 0.11 0.35 -0.03 0.08 0.33 -0.01 0.05 -0.09 -0.03 -0.12 -0.10 -0.02 -0.04 -0.19 -0.09 -0.10 -0.05 -0.09 0.03 0.05 0.13 0.05 0.09 0.08 0.05 -0.25 0.04 -0.16 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.02 -0.08 0.09 -0.15 0.05 -0.07 0.11 0.01 -0.05 0.07 0.01 -0.04 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.03 0.04 0.02 0.01 -0.02 -0.02 -0.01 0.06 0.02 -0.00 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 0.05 -0.07 0.12 -0.08 0.07 -0.13 -0.01 0.02 0.02 -0.02 0.00 0.02 0.00 0.00 -0.04 0.03 0.01 -0.06 -0.01 -0.00 0.04 0.01 0.01 0.01 -0.00 0.02 -0.10 0.05 0.05 -0.05 0.09 0.01 0.02 -0.05 0.01 0.09 -0.01 0.02 0.02 0.03 0.06 -0.05 0.27 -0.34 0.61 -0.01 -0.00 -0.00 -0.20 0.22 -0.39 -0.02 0.01 0.07 -0.04 0.01 0.08 0.01 -0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.02 -0.01 0.06 -0.04 -0.02 0.01 -0.02 0.06 0.03 0.03 -0.02 0.03 0.03 -0.04 0.04 -0.00 0.00 0.04 -0.02 0.08 0.05 -0.00 -0.07 -0.13 0.03 -0.02 -0.18 0.04 -0.13 -0.10 -0.03 0.20 0.03 -0.06 0.04 0.13 -0.03 -0.04 -0.01 -0.13 -0.12 0.03 0.01 -0.00 0.06 0.01 0.02 0.06 0.12 0.13 -0.10 0.03 0.05 0.02 0.03 -0.13 0.03 -0.06 0.18 -0.02 -0.04 0.06 -0.00 0.04 -0.06 0.06 0.03 -0.15 -0.21 -0.04 -0.07 -0.22 0.02 -0.22 -0.07 -0.04 0.18 -0.11 -0.01 0.17 0.18 0.12 0.02 0.00 0.10 -0.13 -0.05 -0.13 -0.05 0.08 -0.02 0.07 -0.04 0.12 0.35 -0.13 0.10 0.34 -0.01 -0.10 -0.11 0.00 0.00 0.00 -0.02 0.08 -0.02 -0.00 -0.00 -0.00 -0.03 0.03 0.01 -0.02 0.01 -0.03 0.01 -0.01 -0.00 0.04 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 0.02 0.01 -0.04 0.12 -0.05 -0.03 -0.17 -0.04 -0.16 -0.06 0.09 -0.17 0.18 -0.20 -0.20 0.00 0.01 0.01 -0.03 0.00 0.02 -0.02 0.27 0.12 0.06 -0.05 0.16 -0.13 0.04 0.06 0.13 0.00 0.01 -0.06 -0.00 0.01 -0.02 0.00 -0.01 0.01 -0.02 -0.01 0.03 0.03 -0.03 0.11 0.03 -0.05 0.10 -0.02 -0.01 -0.14 -0.15 -0.02 -0.17 -0.07 -0.06 0.05 0.05 -0.04 0.06 -0.06 -0.32 0.06 -0.02 0.05 -0.04 0.31 0.16 -0.17 0.15 0.20 -0.24 0.02 -0.27 0.09 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.03 -0.03 -0.00 0.02 0.01 -0.03 0.06 -0.11 -0.04 0.03 -0.04 -0.17 0.16 -0.28 -0.01 -0.07 -0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 0.02 0.06 0.03 -0.06 -0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 0.03 -0.02 -0.00 0.01 0.19 -0.27 0.44 0.05 -0.10 0.16 0.02 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 0.03 0.01 0.02 -0.08 -0.03 0.00 0.11 0.02 0.00 0.09 0.01 0.02 -0.07 0.06 -0.02 -0.02 0.11 0.01 -0.11 -0.00 -0.00 -0.02 -0.03 -0.00 -0.01 -0.02 -0.01 0.05 -0.17 0.16 -0.28 -0.01 -0.02 0.04 0.18 -0.26 0.41 0.03 0.00 -0.06 0.01 0.02 -0.05 0.01 -0.02 0.02 -0.01 -0.04 -0.03 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.06 -0.05 -0.02 0.02 -0.04 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.04 0.22 0.06 0.02 0.03 -0.04 -0.02 0.03 0.00 0.01 -0.05 -0.00 0.05 -0.06 0.11 -0.02 -0.02 0.03 -0.05 0.00 0.06 0.03 -0.03 -0.06 0.01 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.00 0.01 -0.01 -0.01 0.04 -0.03 0.03 0.03 0.04 -0.01 -0.03 -0.19 0.05 0.27 0.27 0.05 -0.41 -0.22 0.12 -0.41 0.15 -0.04 0.35 0.05 0.06 0.04 0.13 -0.03 0.23 -0.04 0.04 0.12 0.02 0.03 -0.04 -0.03 -0.07 -0.06 0.00 0.00 -0.01 0.06 -0.01 -0.11 0.01 -0.01 0.02 -0.08 0.02 0.11 -0.06 0.02 0.05 0.04 -0.02 -0.02 0.00 0.01 0.01 -0.01 0.04 -0.01 0.02 0.03 0.01 0.00 0.02 0.01 0.12 -0.04 0.04 -0.06 0.01 0.04 -0.14 -0.06 0.07 -0.02 -0.07 -0.03 -0.02 -0.01 0.01 0.01 -0.01 0.02 0.09 0.01 -0.01 0.29 0.07 -0.21 -0.02 0.00 0.04 -0.19 -0.03 0.10 0.05 -0.16 -0.13 -0.03 0.03 -0.10 -0.09 0.00 -0.04 -0.10 -0.03 0.02 -0.02 -0.08 0.07 -0.09 0.16 0.04 0.18 -0.02 0.02 0.03 0.01 -0.09 -0.05 -0.00 0.12 0.06 -0.04 0.12 -0.04 0.00 -0.07 0.27 0.05 -0.20 0.26 0.09 -0.15 0.06 0.00 0.04 -0.03 -0.01 0.05 -0.03 -0.01 -0.06 -0.16 -0.02 0.03 0.20 -0.08 -0.27 -0.06 -0.09 -0.03 -0.21 0.04 0.10 -0.15 0.11 -0.09 0.20 -0.12 -0.05 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 0.04 -0.01 0.01 -0.01 0.01 0.01 -0.04 -0.01 0.02 0.00 0.05 0.02 0.02 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.01 0.07 0.01 -0.08 -0.04 -0.02 0.08 0.04 -0.01 -0.09 -0.07 0.01 0.12 -0.01 0.01 -0.00 -0.03 0.00 -0.01 -0.02 -0.01 0.00 0.04 -0.01 -0.07 0.05 0.01 -0.10 0.02 -0.01 0.00 -0.03 0.01 0.09 0.07 0.00 -0.09 -0.06 0.04 -0.11 0.05 0.00 0.03 0.05 0.04 -0.10 0.08 0.03 -0.02 -0.08 0.02 0.14 -0.08 0.04 0.02 0.02 0.01 -0.03 -0.04 0.00 0.01 -0.25 0.03 0.46 -0.01 -0.03 -0.01 -0.09 0.01 0.14 -0.26 0.04 0.40 -0.25 0.02 0.47 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.03 0.01 -0.02 0.01 -0.01 -0.01 0.03 0.01 -0.01 0.00 -0.03 -0.02 -0.02 0.00 -0.01 -0.00 -0.00 0.03 0.02 0.03 -0.03 -0.03 -0.02 0.09 0.05 0.02 -0.09 -0.07 0.00 0.13 0.01 -0.02 -0.02 0.02 -0.01 -0.05 0.02 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.01 -0.03 0.01 0.01 -0.02 0.05 -0.00 -0.08 0.12 -0.07 -0.10 -0.19 -0.03 0.09 0.16 -0.12 0.11 -0.16 -0.04 -0.01 -0.01 -0.04 0.10 -0.04 -0.03 0.03 0.13 -0.02 -0.16 0.11 -0.04 -0.01 -0.03 -0.03 0.01 0.03 -0.01 -0.00 -0.03 -0.01 0.06 -0.00 0.03 0.01 -0.25 0.04 0.40 -0.24 0.03 0.41 -0.24 0.04 0.44 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.09 -0.04 -0.03 -0.03 0.01 0.01 -0.03 0.02 0.00 0.01 -0.00 -0.01 0.01 0.01 0.01 0.02 -0.02 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.40 0.30 -0.02 0.45 0.14 0.06 -0.38 0.29 0.04 0.47 0.13 0.02 -0.01 -0.03 0.04 -0.03 -0.00 -0.05 0.04 -0.02 -0.08 0.01 -0.02 0.02 -0.01 -0.01 0.04 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.04 0.01 0.07 -0.03 0.00 0.07 -0.04 0.01 0.08 -0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.01 0.03 0.03 -0.07 0.01 0.00 0.02 -0.00 -0.02 0.06 0.02 -0.02 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.02 0.00 0.01 0.07 -0.03 -0.01 -0.19 -0.02 0.00 0.25 -0.06 0.15 0.04 -0.04 -0.05 -0.07 -0.11 -0.01 -0.05 0.08 -0.05 0.01 0.02 0.02 0.04 0.01 -0.01 -0.10 -0.15 -0.02 -0.08 0.21 -0.08 0.11 -0.02 0.09 -0.02 0.03 -0.06 0.03 0.01 0.03 -0.01 -0.00 -0.01 -0.01 -0.00 0.03 -0.25 0.06 -0.06 -0.22 -0.00 0.06 0.32 -0.00 0.25 0.29 0.02 0.04 -0.03 -0.01 -0.01 0.09 0.02 -0.02 -0.09 0.05 0.17 0.02 0.05 0.00 -0.15 -0.04 -0.30 -0.29 0.14 -0.12 0.17 -0.09 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.12 0.12 0.01 -0.02 0.01 0.02 0.03 0.01 -0.02 0.01 0.01 -0.00 0.00 0.09 0.07 -0.01 -0.03 -0.06 0.02 -0.03 -0.01 -0.11 0.02 -0.06 -0.06 -0.12 0.01 -0.09 -0.08 -0.01 0.00 0.01 -0.00 0.02 0.01 -0.02 0.02 0.06 -0.01 0.01 0.01 0.02 0.01 -0.01 0.05 0.01 -0.05 -0.02 -0.01 0.03 0.01 -0.01 -0.04 0.06 0.02 -0.06 0.12 -0.00 -0.08 -0.10 0.04 -0.08 -0.04 0.03 -0.06 -0.14 0.20 -0.31 -0.00 0.03 0.19 -0.05 0.10 0.20 0.06 0.09 -0.32 -0.04 0.04 0.07 0.02 0.04 0.00 0.19 0.01 -0.37 0.05 -0.03 -0.02 -0.17 0.03 0.40 0.10 -0.03 -0.19 -0.13 -0.00 0.19 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.06 -0.06 -0.01 0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.01 0.02 0.03 -0.01 -0.00 -0.00 0.04 0.01 0.01 0.05 0.05 0.02 0.03 0.07 0.05 -0.01 -0.07 -0.04 -0.01 0.04 -0.05 0.00 0.07 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.04 -0.03 -0.10 -0.04 0.03 0.05 0.03 0.00 -0.01 -0.01 -0.02 0.06 -0.04 -0.01 -0.00 0.03 -0.01 0.03 0.02 -0.01 -0.01 0.04 -0.11 0.15 -0.03 -0.01 -0.14 0.01 -0.03 -0.02 -0.04 -0.03 0.15 0.03 -0.02 -0.03 -0.01 -0.02 -0.01 0.23 -0.03 -0.43 -0.03 0.02 0.02 -0.34 0.05 0.50 0.20 -0.01 -0.40 -0.08 0.02 0.18 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 -0.01 -0.02 -0.02 0.02 0.04 0.00 -0.03 0.01 0.02 0.13 -0.02 -0.04 -0.09 -0.01 -0.08 -0.02 0.03 0.10 0.07 -0.01 -0.02 -0.04 -0.12 -0.06 -0.05 0.12 0.07 0.00 0.01 -0.03 -0.01 -0.02 0.01 -0.01 -0.04 0.01 -0.02 0.01 0.02 0.03 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.02 0.01 0.01 0.00 -0.10 0.09 -0.27 -0.03 0.05 0.16 0.07 -0.09 -0.13 -0.10 -0.08 0.30 -0.09 0.25 -0.32 -0.01 0.00 0.35 -0.10 -0.12 -0.30 -0.12 -0.14 0.40 0.04 0.05 -0.08 0.03 0.04 0.01 0.02 -0.06 -0.01 0.06 -0.01 -0.08 -0.06 0.02 0.05 0.09 -0.00 -0.03 0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.03 0.01 -0.01 0.03 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.06 0.08 -0.14 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 0.02 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.39 -0.47 0.77 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.07 -0.06 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.04 0.24 0.22 -0.07 -0.04 -0.22 0.04 -0.04 0.00 0.06 0.03 -0.00 0.05 -0.02 0.03 0.13 -0.02 -0.00 0.01 0.01 -0.00 -0.03 -0.00 -0.01 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.02 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.01 0.24 0.07 -0.36 0.34 -0.02 0.07 -0.30 0.08 -0.12 -0.24 0.09 -0.16 0.02 -0.06 0.06 -0.04 0.02 -0.13 0.03 -0.09 -0.35 0.03 -0.12 0.30 0.05 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.05 0.02 -0.05 0.04 -0.04 -0.03 0.01 -0.06 0.02 0.01 0.06 0.02 0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.03 0.03 0.01 -0.01 -0.05 0.03 0.04 -0.07 0.01 -0.00 0.03 0.06 0.04 0.01 -0.07 -0.04 -0.06 0.00 -0.01 0.02 -0.10 0.00 0.04 0.09 -0.01 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.01 -0.03 -0.00 -0.03 -0.00 0.02 0.05 0.03 -0.01 -0.02 -0.02 -0.01 0.00 0.01 -0.00 0.01 0.01 0.01 0.06 -0.15 0.41 -0.08 -0.04 -0.37 -0.07 0.08 0.40 0.16 0.11 -0.36 0.06 0.14 -0.16 0.03 -0.02 0.27 0.02 -0.07 -0.24 0.09 -0.09 0.20 0.06 0.05 0.08 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.10 -0.03 -0.04 -0.04 0.00 -0.03 0.02 0.02 0.02 0.02 0.04 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.10 -0.06 0.09 -0.13 -0.12 -0.16 0.12 0.15 -0.14 0.03 -0.01 0.03 -0.08 0.07 0.08 0.05 -0.06 -0.01 0.03 -0.00 0.00 -0.00 0.03 0.01 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.11 -0.01 0.05 0.19 0.13 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.03 0.14 -0.29 0.10 0.00 0.43 0.12 -0.04 -0.42 -0.08 -0.11 0.23 0.12 -0.05 0.06 -0.07 -0.01 -0.04 0.03 0.02 0.05 0.01 0.02 -0.06 -0.00 -0.01 -0.01 -0.11 -0.26 -0.09 -0.04 0.02 0.07 0.22 0.12 -0.09 -0.03 0.00 0.07 0.02 -0.01 -0.05 0.02 -0.01 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 0.03 0.02 0.02 -0.02 -0.02 -0.06 0.01 0.00 0.02 -0.02 0.03 0.02 0.01 -0.03 -0.02 -0.01 -0.02 0.01 -0.03 0.00 0.01 0.02 -0.02 -0.02 0.01 0.03 -0.01 -0.00 0.01 0.05 -0.01 -0.09 0.02 0.00 -0.01 -0.03 -0.02 0.00 0.04 -0.01 -0.08 -0.02 0.00 0.04 -0.04 0.01 0.07 0.00 0.03 -0.04 0.03 -0.01 0.08 0.02 -0.00 -0.09 -0.00 -0.02 0.03 -0.01 0.04 -0.04 0.04 -0.01 0.08 0.02 -0.01 -0.06 0.05 -0.02 0.01 0.01 0.02 0.02 0.02 0.05 0.02 -0.28 0.02 0.51 -0.03 -0.03 0.01 -0.26 0.04 0.46 0.14 -0.01 -0.22 0.24 -0.03 -0.42 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.03 -0.02 0.03 -0.08 -0.06 -0.06 0.05 0.06 0.23 -0.05 0.02 -0.03 0.07 -0.11 -0.13 -0.04 0.10 0.04 0.02 0.00 -0.01 0.08 -0.00 -0.03 -0.07 0.00 -0.02 -0.01 0.02 0.00 0.01 0.01 0.04 0.02 -0.04 -0.04 -0.01 0.01 0.07 0.05 -0.00 0.04 0.01 -0.04 -0.02 0.00 0.02 -0.04 -0.01 0.03 0.02 -0.10 0.14 -0.07 0.02 -0.33 -0.16 0.03 0.41 0.03 0.12 -0.18 0.02 -0.11 0.13 -0.07 0.01 -0.23 0.02 0.05 0.18 -0.07 0.07 -0.16 -0.05 -0.07 -0.04 -0.06 -0.13 -0.06 -0.13 0.04 0.28 0.06 0.08 -0.01 -0.10 0.02 0.27 0.04 -0.02 -0.12 0.11 -0.06 -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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.00 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.04 0.05 -0.01 -0.10 -0.05 0.01 0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.20 -0.02 -0.37 -0.00 0.00 -0.00 -0.14 0.03 0.23 -0.31 0.03 0.55 0.28 -0.03 -0.49 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 -0.01 -0.01 0.01 0.05 0.04 -0.02 0.06 0.05 -0.02 -0.13 -0.06 0.05 0.01 -0.02 -0.04 -0.01 -0.01 -0.01 0.03 0.03 0.03 0.00 -0.00 0.11 -0.15 -0.01 -0.01 0.08 -0.03 -0.03 0.05 0.01 0.01 0.06 0.02 -0.05 0.20 -0.05 -0.13 -0.19 -0.07 -0.05 0.05 0.05 0.02 0.01 -0.00 -0.03 -0.01 -0.01 0.01 -0.04 0.01 0.18 0.01 0.10 0.07 -0.05 0.06 0.03 -0.01 -0.29 0.01 0.00 -0.10 -0.02 -0.01 -0.02 -0.20 -0.08 0.08 0.13 0.00 -0.23 -0.34 -0.04 -0.12 0.10 -0.06 0.12 -0.14 -0.13 -0.16 0.01 -0.12 -0.08 -0.22 -0.14 -0.07 -0.17 0.22 0.20 -0.08 0.04 -0.04 0.07 -0.03 0.04 0.21 0.15 0.10 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.02 -0.01 0.00 0.02 0.02 -0.05 0.06 0.05 -0.02 -0.11 -0.06 0.09 0.01 -0.04 -0.12 0.02 0.00 0.03 0.01 0.06 0.01 -0.02 -0.06 0.28 -0.07 -0.03 -0.03 0.01 -0.04 -0.06 0.06 0.04 -0.07 -0.01 -0.02 0.05 -0.25 0.05 0.10 0.14 0.04 -0.07 0.08 0.08 0.02 0.00 -0.01 0.05 0.06 0.02 0.02 -0.06 0.02 -0.14 0.02 -0.08 0.06 -0.03 0.09 0.07 -0.02 -0.20 0.06 -0.01 0.22 0.06 0.00 -0.05 -0.26 0.03 -0.06 0.01 -0.00 -0.07 -0.16 -0.02 -0.07 -0.16 -0.05 0.20 -0.21 -0.23 -0.26 0.05 -0.08 -0.07 0.10 0.15 0.06 -0.18 0.23 0.23 -0.01 0.10 -0.01 -0.01 -0.07 -0.00 -0.15 -0.01 -0.09 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.01 -0.05 -0.02 -0.02 -0.03 -0.04 0.01 0.07 0.03 -0.00 0.00 0.00 -0.06 0.05 0.03 0.06 -0.04 -0.01 -0.05 -0.02 -0.09 0.20 0.11 -0.02 -0.04 -0.05 0.01 -0.05 -0.06 0.02 -0.02 -0.01 0.01 -0.03 0.11 -0.03 -0.04 -0.03 -0.02 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.01 0.03 0.00 -0.00 -0.03 0.00 0.07 -0.01 0.04 -0.13 0.06 0.11 -0.04 -0.01 0.32 0.14 -0.05 0.56 0.21 -0.01 0.13 -0.00 0.07 -0.07 -0.26 0.00 0.10 -0.01 0.05 0.17 -0.31 0.08 -0.10 -0.09 -0.14 -0.12 0.02 0.08 0.04 -0.06 -0.01 -0.05 0.10 -0.11 -0.10 0.01 0.04 0.02 -0.07 -0.06 -0.02 0.08 -0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.04 0.04 -0.01 -0.06 -0.03 0.03 -0.00 -0.02 0.02 0.01 0.02 0.05 -0.01 -0.08 -0.04 0.02 -0.05 -0.07 -0.02 -0.02 0.04 -0.00 -0.02 -0.01 0.02 -0.01 0.02 -0.00 0.01 0.01 0.03 0.00 0.02 -0.02 0.02 -0.04 0.04 0.04 0.00 -0.00 -0.00 -0.01 -0.08 -0.00 0.00 0.09 -0.01 -0.05 -0.01 -0.03 -0.27 0.05 0.35 -0.21 -0.01 0.45 0.14 -0.08 0.27 0.18 -0.05 0.33 -0.01 0.01 -0.03 0.19 -0.01 0.01 -0.02 -0.01 -0.06 0.04 -0.01 0.01 0.04 0.05 0.04 0.01 -0.05 -0.04 0.13 -0.11 0.06 -0.12 0.13 0.14 0.12 -0.20 0.09 0.13 0.16 0.07 -0.06 -0.07 -0.03 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 -0.01 -0.01 0.00 0.02 0.01 -0.00 0.00 0.00 -0.03 -0.00 -0.01 -0.03 0.00 0.07 0.02 -0.01 0.02 0.09 0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.00 -0.01 0.02 -0.02 0.03 0.01 0.10 -0.00 0.04 -0.04 0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.12 0.00 0.00 0.16 -0.01 -0.08 -0.03 -0.04 0.19 -0.03 -0.25 0.17 0.00 -0.30 -0.07 0.04 -0.09 -0.10 0.03 -0.20 -0.03 0.01 -0.01 -0.09 -0.00 0.00 -0.07 0.01 0.00 -0.18 0.02 -0.01 -0.06 -0.07 -0.07 0.00 0.02 0.01 0.25 -0.21 0.13 0.03 -0.04 -0.04 0.27 -0.38 0.19 0.22 0.28 0.13 -0.11 -0.18 -0.06 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 -0.03 -0.01 -0.03 0.04 0.04 -0.02 -0.07 -0.03 0.09 0.00 -0.04 0.02 0.03 -0.01 -0.02 -0.03 0.03 0.00 -0.04 0.05 -0.06 0.14 -0.08 0.09 -0.11 -0.01 -0.01 -0.05 0.02 0.00 -0.04 -0.01 -0.02 0.07 -0.02 -0.00 0.02 0.00 -0.09 0.09 0.10 0.01 -0.01 -0.01 0.01 0.04 0.00 -0.01 -0.01 -0.01 0.03 -0.02 0.02 0.14 0.02 -0.34 0.11 0.01 0.06 -0.15 0.07 -0.01 -0.11 0.08 -0.35 0.08 0.15 -0.18 0.16 -0.03 0.26 0.29 0.02 0.13 -0.23 0.09 -0.11 0.10 0.09 0.13 0.06 -0.03 -0.06 0.00 0.03 -0.04 -0.19 0.21 0.24 0.01 0.05 -0.00 -0.14 -0.07 -0.07 0.02 -0.11 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 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.05 0.00 0.01 -0.07 -0.02 0.09 -0.05 0.04 -0.11 -0.06 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.16 0.03 -0.41 0.28 0.01 -0.37 0.29 -0.13 0.44 0.19 -0.09 0.44 0.02 -0.01 0.00 0.07 -0.00 0.00 0.03 -0.00 -0.01 0.06 -0.00 -0.01 0.04 0.05 0.04 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.10 -0.11 -0.08 -0.08 0.02 -0.01 0.05 0.03 0.15 0.03 -0.06 0.01 0.02 0.04 -0.10 0.03 -0.05 0.10 -0.00 -0.03 0.02 0.08 0.47 -0.02 0.01 -0.18 0.09 -0.02 -0.15 -0.04 0.05 0.05 0.04 -0.03 0.01 -0.03 -0.02 -0.04 -0.17 0.04 0.11 0.06 -0.02 -0.03 -0.01 -0.05 -0.00 0.02 -0.00 0.01 -0.01 0.03 -0.01 -0.14 0.05 -0.03 -0.09 0.03 -0.12 0.12 -0.02 -0.10 0.11 0.00 -0.05 0.33 0.03 -0.19 -0.27 0.11 0.05 -0.17 0.08 0.02 0.02 -0.04 -0.11 0.06 0.01 -0.01 -0.02 0.05 0.04 -0.15 0.04 0.01 -0.00 0.07 0.02 0.04 -0.11 0.05 0.19 0.08 0.11 0.03 0.27 -0.02 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.07 0.01 -0.02 -0.03 -0.00 0.00 -0.04 0.01 0.00 0.02 -0.08 0.01 -0.01 0.03 -0.04 -0.05 0.02 0.03 0.06 0.00 0.08 -0.08 0.06 -0.08 -0.01 -0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.10 -0.01 0.03 -0.01 0.02 -0.01 0.07 -0.01 0.02 0.05 -0.22 -0.00 0.01 0.18 -0.05 0.03 0.14 0.02 0.05 -0.22 0.01 0.00 0.02 0.01 -0.01 0.01 -0.13 0.01 0.11 0.10 0.02 -0.09 -0.02 -0.02 0.02 -0.01 -0.00 -0.00 -0.31 0.19 -0.19 0.01 -0.01 -0.01 0.03 -0.16 0.03 0.30 0.11 0.16 0.06 0.63 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.03 0.02 0.06 0.03 0.09 -0.06 -0.08 -0.13 -0.02 0.05 0.00 0.07 0.04 -0.05 -0.00 -0.02 0.05 -0.04 -0.02 0.02 0.01 0.11 -0.04 -0.02 -0.03 0.03 0.00 -0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.13 -0.03 -0.08 -0.10 0.02 0.06 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.06 -0.18 -0.09 0.01 0.11 -0.01 0.03 0.07 0.11 0.04 -0.19 -0.21 0.05 -0.08 0.10 -0.01 0.04 -0.02 0.02 -0.01 -0.07 -0.01 0.01 0.05 0.03 0.06 0.59 0.21 -0.19 0.01 -0.01 0.02 -0.32 0.25 0.32 -0.01 0.01 -0.00 -0.02 -0.01 -0.01 -0.00 -0.04 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.00 -0.04 0.00 0.02 0.02 -0.00 -0.01 0.03 0.15 0.07 -0.06 -0.02 -0.03 0.05 -0.08 -0.02 -0.01 -0.07 -0.00 -0.02 0.04 0.01 0.01 0.03 0.00 -0.00 0.01 -0.01 -0.03 -0.00 -0.02 0.03 -0.01 0.02 -0.01 0.00 0.00 0.03 -0.00 -0.02 0.00 0.03 0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.00 -0.01 0.10 -0.39 -0.14 0.01 0.28 -0.05 0.04 0.20 0.18 0.08 -0.33 -0.05 -0.05 0.07 0.10 0.01 -0.05 -0.20 -0.00 -0.04 0.21 -0.05 0.06 -0.03 -0.04 -0.01 -0.29 -0.12 0.06 0.12 -0.08 0.06 0.15 -0.13 -0.16 -0.11 0.14 -0.08 0.01 0.01 0.01 -0.05 -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 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.04 0.01 -0.01 -0.05 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.03 -0.01 0.02 0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.01 0.01 -0.04 -0.01 -0.02 0.00 0.04 -0.00 0.18 -0.04 -0.13 -0.19 -0.00 0.08 -0.16 0.06 -0.07 0.21 -0.02 0.12 -0.03 -0.00 0.00 0.03 0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.01 0.02 -0.00 -0.01 -0.01 -0.07 -0.03 0.01 0.21 -0.18 0.13 0.03 -0.03 -0.03 0.22 -0.19 0.14 -0.49 -0.21 -0.26 0.06 0.49 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.03 0.10 0.03 -0.03 -0.07 -0.02 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.01 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 0.40 -0.12 -0.16 -0.34 -0.01 0.11 -0.32 0.12 -0.20 0.38 -0.07 0.36 0.04 0.01 -0.01 -0.04 0.00 0.01 0.02 -0.00 0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.02 0.05 0.02 -0.01 -0.12 0.10 -0.08 -0.02 0.02 0.02 -0.11 0.09 -0.07 0.26 0.11 0.14 -0.03 -0.23 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.02 0.02 -0.08 -0.10 -0.02 0.08 0.07 0.00 0.05 0.04 -0.00 0.02 0.02 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.04 -0.08 0.06 0.02 0.01 -0.02 0.00 0.03 -0.00 0.03 -0.02 -0.02 -0.01 -0.01 0.02 -0.03 0.02 -0.09 -0.06 0.01 -0.04 -0.00 0.02 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.01 -0.06 0.01 -0.00 0.07 -0.01 -0.00 0.05 -0.00 0.01 -0.03 0.36 -0.07 0.07 -0.26 0.02 -0.07 -0.23 -0.00 0.02 0.35 -0.03 0.00 -0.07 -0.07 -0.06 0.51 0.29 -0.06 0.16 -0.14 0.08 -0.18 0.16 0.19 -0.01 0.02 -0.01 -0.09 -0.04 -0.05 -0.01 -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 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.10 0.01 -0.08 0.23 -0.04 0.15 0.11 -0.01 0.06 0.04 -0.01 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.11 -0.03 -0.06 -0.05 0.06 -0.03 0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.25 0.02 -0.07 -0.31 0.02 -0.06 -0.01 -0.01 -0.02 0.01 0.01 0.00 -0.03 0.07 -0.02 -0.04 0.05 0.04 -0.54 0.33 -0.33 -0.35 -0.08 -0.20 -0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.05 0.01 0.03 -0.04 -0.08 -0.03 -0.03 0.05 0.05 0.01 -0.01 -0.05 0.02 -0.00 0.02 -0.03 0.01 0.02 0.01 0.06 0.01 0.03 -0.02 -0.02 -0.01 -0.03 -0.00 0.01 0.08 0.00 -0.01 -0.02 -0.00 0.03 -0.04 0.02 0.15 0.20 0.05 -0.04 -0.07 -0.02 0.01 -0.02 0.01 -0.03 -0.01 -0.01 -0.00 0.02 -0.00 0.06 -0.04 0.04 0.07 0.01 0.02 -0.05 0.03 0.02 -0.08 -0.02 0.05 0.24 0.04 -0.06 -0.14 0.02 0.03 -0.36 0.04 0.11 0.32 -0.02 -0.08 0.01 -0.01 0.01 0.23 0.06 -0.08 0.15 -0.16 0.10 0.25 -0.41 -0.36 -0.14 0.10 -0.09 -0.03 -0.01 -0.01 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.10 0.06 -0.03 0.00 0.02 0.01 -0.04 -0.09 -0.04 0.00 -0.01 -0.08 0.03 -0.01 0.02 -0.03 0.01 0.02 0.02 0.09 0.02 -0.04 -0.04 0.02 0.00 -0.04 0.00 -0.00 0.10 -0.01 -0.02 -0.03 -0.01 0.03 -0.05 0.02 -0.03 -0.03 -0.01 0.03 0.05 0.01 0.02 -0.02 0.01 -0.03 -0.02 -0.02 -0.00 0.03 -0.00 0.08 -0.05 0.05 0.09 0.01 0.03 -0.07 0.03 0.02 -0.09 -0.02 0.05 -0.03 0.05 -0.05 -0.16 -0.00 0.10 -0.38 0.05 0.14 0.38 -0.02 -0.09 0.03 0.03 0.05 -0.35 -0.16 0.07 0.17 -0.18 0.11 -0.22 0.33 0.31 -0.11 0.10 -0.08 0.01 -0.00 0.01 -0.02 -0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.01 0.01 0.01 0.08 -0.01 -0.06 0.01 0.01 0.00 -0.06 -0.08 -0.02 -0.00 -0.05 0.14 -0.05 0.02 -0.04 0.06 0.00 -0.03 -0.01 -0.02 -0.05 -0.03 -0.01 0.02 -0.02 0.02 0.01 0.01 -0.05 0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 0.05 0.16 0.07 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 -0.14 0.08 -0.04 -0.16 -0.02 -0.15 0.14 -0.07 -0.14 0.14 0.02 -0.04 0.52 -0.01 0.02 -0.55 0.03 -0.02 0.08 -0.02 -0.06 0.04 0.01 0.01 -0.07 -0.11 -0.09 -0.12 -0.05 0.03 -0.08 0.09 -0.06 -0.17 0.17 0.19 0.07 -0.06 0.05 -0.04 -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 0.02 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.06 -0.10 0.03 -0.02 0.02 -0.04 -0.00 0.02 -0.01 -0.04 0.04 -0.02 0.01 -0.01 -0.01 0.03 -0.03 0.08 -0.05 0.06 -0.12 -0.05 -0.07 0.06 -0.01 0.03 0.01 0.03 0.02 -0.01 -0.00 0.00 0.03 -0.00 0.02 -0.03 0.02 -0.02 0.03 0.07 0.01 0.09 -0.05 0.01 0.11 0.01 0.13 -0.10 0.05 0.12 -0.10 -0.01 0.00 0.14 -0.04 0.02 -0.02 0.01 0.00 -0.19 -0.01 -0.07 -0.07 -0.01 0.03 -0.03 -0.04 -0.06 -0.00 0.00 0.00 -0.46 0.46 -0.27 -0.03 0.02 0.03 0.33 -0.26 0.20 -0.10 -0.01 -0.05 -0.01 -0.22 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.04 0.03 0.03 -0.01 -0.02 -0.00 0.03 0.04 0.01 -0.02 -0.13 0.21 -0.07 0.05 -0.05 0.08 0.01 -0.04 0.03 0.11 -0.09 0.06 -0.02 0.01 -0.04 -0.03 0.00 0.08 0.13 0.03 -0.14 -0.08 -0.07 0.10 -0.08 0.06 -0.03 -0.09 -0.04 0.01 0.00 -0.00 0.08 -0.07 0.05 -0.10 -0.03 -0.06 0.02 0.13 0.00 -0.19 0.11 -0.01 -0.23 -0.03 -0.30 0.20 -0.11 -0.28 0.22 0.03 0.01 -0.35 0.09 -0.06 0.05 -0.03 -0.02 -0.07 0.01 0.06 -0.03 0.06 -0.11 0.11 0.13 0.18 0.03 0.00 -0.01 -0.19 0.18 -0.12 0.09 -0.08 -0.09 0.04 -0.03 0.01 0.04 0.04 0.03 -0.02 -0.20 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 -0.12 0.04 0.07 -0.03 -0.01 0.01 -0.01 -0.04 -0.02 -0.00 -0.03 0.03 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.03 0.06 -0.01 0.09 -0.02 -0.02 -0.04 0.01 0.00 0.01 -0.13 0.00 0.03 0.01 0.01 -0.04 0.04 -0.02 0.05 -0.05 -0.06 0.08 0.06 -0.00 -0.06 0.07 -0.04 0.08 0.04 0.04 0.00 -0.06 0.01 -0.02 0.01 0.00 -0.03 -0.00 -0.05 0.03 -0.02 -0.05 0.03 0.00 0.01 -0.16 0.03 -0.06 -0.18 0.02 0.05 -0.42 -0.00 -0.02 0.62 -0.05 -0.04 0.07 0.09 0.12 -0.05 -0.02 0.01 -0.13 0.13 -0.09 0.10 0.05 -0.01 0.23 -0.19 0.16 -0.18 -0.08 -0.10 0.00 -0.07 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 0.23 0.05 -0.08 0.02 -0.04 -0.03 0.08 0.16 0.06 -0.01 -0.04 0.03 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.03 0.09 0.02 -0.12 -0.03 0.04 -0.08 0.00 0.01 0.02 -0.08 -0.00 0.02 0.01 0.01 -0.02 0.02 -0.01 -0.15 -0.05 0.04 -0.16 -0.14 -0.01 -0.04 0.04 -0.03 0.05 0.03 0.02 0.00 -0.03 0.00 -0.02 0.01 0.02 -0.03 -0.00 -0.06 0.02 -0.01 -0.06 0.02 -0.00 0.02 -0.11 0.08 -0.04 0.24 -0.06 0.00 -0.05 -0.03 -0.05 0.68 -0.01 -0.11 -0.03 -0.05 -0.03 0.12 -0.00 -0.05 -0.08 0.08 -0.07 -0.08 -0.27 -0.13 0.14 -0.12 0.09 -0.12 -0.05 -0.07 -0.00 -0.06 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 -0.04 -0.02 0.03 -0.00 0.01 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.05 -0.03 0.01 -0.03 -0.13 0.00 0.01 0.04 0.02 -0.01 -0.01 0.00 -0.00 0.02 -0.02 0.01 0.03 0.00 -0.01 0.03 0.03 0.01 0.01 -0.02 0.01 -0.02 -0.00 -0.01 0.00 0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.02 -0.02 -0.01 -0.01 0.14 -0.06 0.02 0.32 0.02 0.11 0.62 -0.08 -0.13 0.46 0.05 -0.15 -0.19 -0.24 -0.27 -0.02 0.01 0.01 -0.01 0.02 -0.03 0.02 0.05 0.02 -0.06 0.04 -0.04 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.08 -0.01 0.02 0.03 0.01 -0.01 -0.04 -0.02 -0.01 -0.04 0.03 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.04 0.05 -0.05 -0.10 0.03 -0.02 0.04 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.04 0.02 0.00 0.02 0.01 -0.01 0.01 -0.01 0.02 0.00 0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 -0.04 -0.01 -0.07 0.03 -0.02 -0.06 0.03 0.01 0.01 0.28 -0.19 0.14 0.79 0.01 0.16 -0.34 0.04 0.08 -0.07 -0.02 0.03 0.09 0.11 0.12 0.01 0.04 0.01 0.00 -0.01 0.01 -0.02 0.05 0.03 0.05 -0.04 0.03 -0.02 -0.02 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.06 -0.00 -0.02 -0.00 -0.05 -0.04 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 0.09 -0.07 0.01 0.01 0.03 0.00 -0.07 0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.06 0.03 -0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.01 0.02 0.01 0.03 -0.01 -0.01 0.03 0.01 0.00 -0.00 -0.17 -0.07 0.07 -0.09 0.02 -0.04 0.28 -0.06 -0.09 0.19 0.04 -0.09 0.40 0.52 0.58 -0.03 -0.00 0.01 0.00 0.00 -0.01 -0.06 0.04 0.05 -0.03 0.02 -0.02 0.01 0.01 0.00 0.00 0.02 -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 0.02 0.12 0.06 -0.03 -0.05 -0.01 0.02 0.03 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.03 -0.04 -0.02 -0.05 -0.01 -0.07 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.10 -0.05 0.01 0.00 -0.00 0.02 -0.01 0.01 -0.02 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.01 -0.01 0.01 -0.02 -0.00 0.02 0.01 -0.01 0.60 -0.39 0.21 -0.21 0.16 0.49 0.05 -0.02 -0.03 -0.07 0.02 -0.01 0.11 0.15 0.15 0.04 -0.02 -0.03 0.01 0.01 0.00 0.06 -0.06 -0.06 -0.03 0.04 -0.02 0.05 0.03 0.02 0.01 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.07 0.02 -0.03 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.32 -0.42 0.19 0.45 0.22 0.28 0.26 -0.26 -0.19 0.35 0.20 -0.14 0.01 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -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 -0.00 -0.00 -0.00 -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 0.02 0.00 0.00 -0.00 0.01 -0.01 0.03 -0.01 0.04 -0.14 0.03 -0.09 0.04 -0.05 0.04 0.09 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.10 0.02 0.06 -0.13 0.00 -0.07 0.00 -0.14 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.04 0.07 -0.04 0.06 -0.03 -0.07 -0.23 -0.01 -0.05 0.16 -0.01 0.01 -0.02 -0.02 -0.02 0.00 0.01 0.00 0.08 0.07 0.04 0.00 0.00 -0.00 -0.14 0.25 -0.10 0.42 0.27 0.22 0.11 0.62 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.03 -0.02 0.06 0.03 -0.01 -0.00 0.03 0.02 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.02 -0.00 -0.01 -0.03 0.02 0.00 0.05 0.02 -0.04 0.02 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.04 0.01 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.03 -0.05 0.02 0.04 0.03 0.02 -0.05 0.06 0.03 -0.07 -0.05 0.03 -0.41 -0.42 0.27 -0.10 0.18 0.47 -0.12 -0.15 -0.20 -0.04 0.18 -0.20 -0.08 -0.10 -0.14 -0.21 -0.12 0.03 0.02 -0.01 0.01 -0.13 0.03 0.08 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.00 -0.00 0.01 0.01 0.00 0.02 -0.07 0.08 -0.02 0.06 -0.10 0.01 0.06 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.19 0.30 -0.14 -0.28 -0.17 -0.18 0.32 -0.38 -0.25 0.44 0.30 -0.21 -0.11 -0.07 0.04 -0.01 0.03 0.08 0.01 0.03 0.04 0.02 -0.04 0.04 -0.04 -0.05 -0.04 -0.06 -0.03 0.01 -0.01 0.01 -0.00 -0.04 0.01 0.02 -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 -0.01 -0.01 -0.00 0.03 0.01 -0.01 -0.00 0.02 0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.02 0.01 -0.02 -0.03 0.01 -0.07 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.02 -0.04 0.02 0.04 0.02 0.02 -0.04 0.05 0.03 -0.05 -0.04 0.03 -0.12 -0.15 0.09 -0.03 0.06 0.16 0.17 0.38 0.51 0.09 -0.45 0.49 -0.01 -0.01 -0.02 -0.10 -0.05 0.02 -0.02 0.02 -0.01 -0.06 0.02 0.04 0.00 -0.00 -0.00 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 -0.01 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 -0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.02 0.14 0.07 0.07 -0.04 -0.12 -0.01 -0.08 0.09 -0.05 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.11 0.13 -0.07 -0.07 -0.08 -0.03 0.09 -0.02 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.03 0.01 -0.01 -0.01 -0.00 -0.02 0.09 -0.00 -0.01 -0.11 0.03 -0.05 -0.00 0.00 -0.00 0.00 0.01 0.00 0.42 -0.35 0.25 -0.02 0.02 0.02 0.39 -0.31 0.25 0.34 0.09 0.19 0.10 -0.11 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.02 -0.05 0.06 -0.06 -0.06 0.06 -0.15 -0.11 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.09 0.04 0.06 -0.15 0.26 0.22 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.27 -0.23 0.14 -0.16 0.10 0.24 0.03 0.03 0.04 0.01 -0.04 0.03 -0.00 -0.01 -0.02 0.20 0.02 -0.10 0.02 -0.02 0.01 0.43 -0.37 -0.42 0.02 -0.02 0.02 0.02 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.10 0.03 0.08 0.20 0.03 -0.08 0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.02 -0.14 -0.01 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.36 0.24 -0.18 0.04 -0.10 -0.23 0.00 -0.02 -0.02 -0.02 0.02 -0.02 0.02 0.03 0.04 -0.64 -0.42 0.06 0.01 -0.01 0.00 -0.06 -0.14 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 0.00 -0.04 -0.28 -0.00 0.12 0.14 0.05 -0.04 0.19 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.19 0.01 -0.13 -0.22 -0.06 0.07 0.38 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 0.01 -0.00 0.01 -0.00 -0.00 -0.20 -0.02 -0.06 0.17 -0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.28 -0.09 0.16 -0.00 0.00 0.00 -0.14 -0.09 -0.07 0.26 -0.06 0.15 -0.04 -0.52 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 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.03 -0.00 0.02 -0.20 0.02 -0.11 0.24 0.04 0.13 0.28 -0.14 0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.22 0.13 -0.14 -0.27 -0.02 -0.15 0.12 -0.05 0.07 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.03 0.03 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.28 0.37 -0.17 -0.00 0.00 0.00 0.20 -0.25 0.14 0.25 0.24 0.13 0.15 0.05 0.09 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 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 0.06 0.09 -0.01 -0.13 0.03 -0.01 0.61 -0.39 -0.07 -0.52 -0.40 -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 -0.04 0.06 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 -0.33 -0.46 0.07 0.77 -0.22 0.00 0.10 -0.06 -0.01 -0.10 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -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 -0.09 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.07 -0.00 -0.04 0.01 -0.01 0.56 -0.37 0.08 0.57 0.45 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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.06 -0.01 -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 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.02 -0.00 -0.42 -0.54 0.09 -0.22 0.64 0.24 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 0.03 -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 -0.41 -0.49 -0.23 -0.21 0.69 -0.11 0.01 0.01 -0.00 0.01 -0.02 -0.01 -0.00 -0.02 -0.03 -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 -0.01 -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 -0.08 -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 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.01 0.03 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.46 0.67 0.04 0.54 -0.17 -0.00 0.04 -0.03 0.01 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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.02 -0.06 0.01 -0.04 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.23 -0.34 -0.11 0.00 0.00 -0.00 -0.09 -0.13 -0.04 -0.22 0.65 -0.16 0.46 -0.06 0.27 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.05 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.02 0.01 -0.00 0.02 -0.00 -0.05 0.01 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 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 0.35 0.51 0.16 -0.00 -0.00 -0.00 -0.18 -0.26 -0.08 0.06 -0.18 0.04 0.57 -0.07 0.33 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -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 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.01 0.02 -0.05 0.01 0.02 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 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.34 0.48 0.16 0.00 0.00 -0.00 0.25 0.36 0.11 -0.19 0.57 -0.14 -0.17 0.02 -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 0.00 -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 -0.04 -0.06 -0.02 -0.01 0.02 -0.01 -0.04 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.13 -0.04 -0.00 -0.00 0.00 0.44 0.65 0.19 0.08 -0.26 0.06 0.41 -0.06 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 0.00 -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 -0.09 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.19 -0.22 -0.11 0.08 -0.26 0.05 0.40 0.50 -0.09 -0.20 0.55 0.22 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.09 -0.01 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.40 0.47 0.23 -0.19 0.58 -0.10 0.19 0.23 -0.04 -0.09 0.25 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 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.75 0.65 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 -0.05 0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.01 -0.01 0.83 -0.53 -0.18 -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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.06 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.30 0.76 0.56 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 17 17 16 8 7 7 7 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 17 17 16 8 7 7 7 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 34.96885 31.97207 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 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 343.03129 0.99996 -0.00528 0.00732 0.00538 0.99989 -0.01399 -0.00724 0.01403 0.99988 asymmetric 1 0.02065 0.00828 0.00672 0.43021 0.17246 0.14000 723584.6 46.35 54.90 71.67 90.19 127.08 165.79 181.20 214.74 233.70 250.08 259.93 322.77 385.56 399.09 413.43 431.62 451.41 491.67 543.52 550.14 570.42 600.81 611.12 655.36 660.67 668.77 722.52 751.89 765.46 821.72 840.17 882.39 951.68 987.27 1026.94 1051.88 1071.27 1089.50 1116.48 1129.34 1222.90 1255.11 1279.09 1306.77 1325.19 1338.94 1366.59 1393.10 1400.73 1403.64 1447.23 1494.56 1505.15 1521.36 1541.17 1544.13 1566.51 1578.77 1636.01 1650.77 1669.12 1690.36 1707.06 1708.73 1731.77 1763.37 1799.83 1809.28 1867.38 1888.91 1892.90 1941.94 1947.50 1957.83 2009.51 2046.75 2069.10 2085.77 2108.47 2132.98 2136.91 2143.29 2168.45 2170.92 2219.23 2309.53 2349.95 4416.70 4437.59 4478.92 4508.57 4517.55 4517.58 4561.10 4576.79 4590.21 4602.71 4633.57 4652.24 4684.57 4940.54 5170.77 0.275599 0.294777 0.295721 0.227378 -2100.629284 -2100.610106 -2100.609162 -2100.677505 184.975 74.591 143.839 0.000 0.000 0.000 0.889 2.981 43.392 0.889 2.981 34.691 183.198 68.630 65.756 1 0.594 1.983 5.688 2 0.594 1.982 5.353 3 0.595 1.978 4.825 4 0.597 1.972 4.371 5 0.601 1.957 3.697 6 0.608 1.937 3.179 7 0.611 1.927 3.007 8 0.618 1.903 2.682 9 0.623 1.889 2.521 10 0.627 1.875 2.394 11 0.630 1.866 2.322 12 0.649 1.804 1.924 13 0.673 1.732 1.609 14 0.678 1.715 1.550 15 0.685 1.697 1.490 16 0.693 1.674 1.417 17 0.702 1.647 1.342 18 0.721 1.592 1.204 19 0.748 1.518 1.048 20 0.752 1.508 1.030 21 0.763 1.478 0.976 22 0.781 1.432 0.900 23 0.787 1.416 0.876 24 0.814 1.349 0.779 25 0.817 1.341 0.768 26 0.822 1.328 0.752 27 0.858 1.245 0.653 28 0.878 1.200 0.604 29 0.887 1.179 0.583 30 0.927 1.094 0.502 31 0.941 1.066 0.478 32 0.973 1.004 0.427 0.151293e+23 22.179818 51.070918 0.711447e+07 6.852143 15.777642 0.100000e+01 0.000000 0.000000 0.249721e+09 8.397454 19.335854 0.851570e+07 6.930220 15.957422 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2100.904883 3.299E-9 1.706E-5 0.2755988 0.2947769 -2100.6101061 -2100.6091619 -2100.6775046 3.5645009,-6.2851036,2.7206028,24.6630405,2.2967256,9.8001627 C01 [X(C14H15Cl2N3O1S1)] -0.2729262 -4.5269648 1.0487911 -0.2828992 -0.1135363 -0.0128456 -0.0663487 -0.9115097 -0.0692016 -0.0082208 0.0326657 -0.3235024 -0.1201118 -0.0055305 -0.066628 0.0179862 -0.3941006 0.4498954 -0.0754122 0.444418 -0.7898069 -0.7251706 -0.3579107 -0.0128332 -0.1321378 -1.2781099 0.2434067 -0.075371 0.2653203 -0.5597262 -1.0056848 0.1936405 -0.127382 0.3135608 -1.2196714 0.2014581 -0.1343529 0.2124972 -0.7517517 -0.8937515 0.6953772 -0.1139036 0.1097122 -0.4112606 0.0465456 0.0493239 -0.0846082 -0.0912372 -0.1536669 0.3380645 -0.0372748 0.3666557 -1.3628216 0.1896511 -0.0895008 0.0447584 -0.2358186 -1.0571523 -0.7648763 0.1984761 -0.3151938 -1.2434522 0.2055162 0.1979113 0.2605238 -0.4112519 0.2021573 0.1240883 0.0863713 0.1714249 1.0548397 -0.0608095 0.1141445 -0.0524054 -0.1058507 -0.0268885 -0.0977399 -0.1702051 -0.0869181 -0.0280319 -0.0168386 -0.2137901 -0.0244803 -0.1333552 -0.2568576 0.1197316 0.1177062 0.1081886 -0.0794249 -0.0175979 0.1033477 0.0073274 0.0584234 0.5289805 0.0299767 -0.047981 -0.1465168 0.6736931 -0.2531158 -0.1523591 -0.3055692 0.5587456 0.756423 -0.3597048 0.0718858 -0.0402403 0.1696363 0.0552405 -0.0042858 0.0587546 0.1368195 -0.0835218 0.0752775 -0.0313119 -0.0070981 0.119487 0.0314547 0.0436931 0.033743 0.0470297 0.2270062 0.0622909 0.1230872 0.045759 -0.1507528 0.130745 0.2425664 0.1268214 -0.2124469 0.0225801 -0.0194566 0.119836 0.0062592 0.4382897 -0.6754821 0.0818864 -0.6521859 1.014006 -0.0911351 0.0340773 0.0537429 0.0999559 -0.0531108 -0.0192687 -0.0832597 -0.1128763 -0.0186175 1.0443732 0.8312704 -0.2545965 0.3721661 2.203047 -0.5188791 -0.2351053 -0.490397 0.1621848 0.3927577 -0.3837537 -0.003666 -0.1940207 1.215721 -0.134269 -0.0034332 -0.0896611 0.1868377 -0.1045852 0.0805397 -0.0500825 0.0557771 -0.1011904 0.0502497 -0.044674 0.0692303 -0.2735912 -0.1037411 0.036831 0.0472623 0.0417801 -0.0586198 -0.0731251 0.0483612 -0.0935582 -0.0240176 -0.0581898 0.11061 0.0440326 0.0550428 -0.0280945 -0.0857523 0.0786643 -0.0327989 -0.0146559 0.0312806 -0.0354177 -0.0456438 -0.0944998 0.0141379 -0.0038711 -0.0199249 0.0035457 0.0947992 0.0681812 -0.0188255 -0.0570057 0.0238014 0.0447452 0.0897609 -0.0594936 0.0557164 0.0221039 -0.0264649 -0.0053259 0.0494728 -0.0552939 0.0489264 0.0519955 0.0517937 0.0440767 0.0932776 0.0343512 0.0082492 0.0121778 0.0638431 -0.0240563 0.0348935 -0.0161901 0.0364337 0.1216825 0.0159854 -0.0170903 -0.0189277 0.0214808 -0.0422221 -0.0510415 0.0060718 0.0070719 0.1656291 -0.0094188 0.0361158 -0.0491854 -0.0206543 0.1085335 0.1074166 0.0183755 0.015447 0.0187357 0.0149794 -0.0017883 0.042342 -0.0111808 0.0963339 0.0677468 -0.0167612 0.0117789 -0.0977839 0.0192624 -0.048408 -0.0615353 -0.0346316 -0.0882043 -0.026582 -0.0596014 0.0326529 0.1040244 0.8455227 -0.2147482 0.2422961 -0.3398458 0.3647139 -0.1634419 0.3178165 -0.1346134 0.4314961 0.3262878 -0.0325149 0.1031666 -0.0349675 0.5551772 -0.0203129 0.1002053 0.0644976 0.4296724 0.0799195 -0.1299116 0.0027119 -0.1087872 0.0266292 0.0477014 0.0090878 0.0415326 0.0906244 0.1624597 -0.0179362 0.0085659 -0.0052429 0.1085401 0.0144222 0.0094597 0.0201445 0.1737377 0.0894463 -0.0835613 0.0028463 -0.1030852 0.0475667 0.0511154 0.0071801 0.0655949 0.1142465 0.12675 -0.0078485 -0.0474842 -0.0091844 0.0664808 0.1192197 -0.0669737 0.1183178 -0.0224218 0.0105358 -0.0602552 -0.1174872 -0.0675463 0.1181353 0.0011542 -0.1211795 0.0002833 0.0417593 329.8644169|23.5278341|330.6717783|24.2604322|-42.2310324|283.0969637 -0.000002575 0.000015762 0.000021480 0.000005036 -0.000020686 -0.000017878 0.000002722 -0.000034090 -0.000037255 -0.000016526 -0.000021445 -0.000023560 -0.000025692 0.000024154 -0.000030242 -0.000018585 -0.000019307 -0.000043154 0.000007533 -0.000012315 -0.000013728 0.000008763 0.000028298 0.000014799 -0.000010409 0.000014951 0.000001973 -0.000006530 0.000008831 -0.000004975 0.000000028 0.000027982 -0.000002061 0.000024927 -0.000048515 0.000016326 0.000004465 -0.000020588 0.000020589 -0.000004818 -0.000010699 -0.000003159 0.000006670 -0.000016722 0.000007557 -0.000010396 0.000012262 0.000015076 0.000005757 -0.000007585 0.000006215 0.000023665 0.000010568 0.000008447 0.000000286 0.000009554 -0.000015807 -0.000000622 0.000019558 0.000017151 -0.000001805 0.000000936 0.000011916 -0.000005936 0.000025290 -0.000018283 -0.000005575 0.000029122 0.000000932 -0.000002789 0.000025769 -0.000006165 0.000007224 0.000017764 -0.000025758 -0.000001490 -0.000014488 -0.000001017 0.000007358 -0.000028030 -0.000001959 -0.000002335 -0.000022984 0.000008389 0.000001359 -0.000019869 0.000019158 0.000018413 -0.000014609 -0.000007904 0.000007992 -0.000000582 0.000047466 -0.000002560 0.000009118 0.000026986 -0.000004237 0.000000165 -0.000011696 0.000001897 -0.000007029 -0.000007861 -0.000006521 0.000022439 0.000021121 -0.000004695 0.000017021 0.000006880 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 11-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF1 #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 prothioconazole CONF14 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 35 35 32 16 14 14 14 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 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 597 A 576 A 576 924 597 89 89 2193.2116897321 36 36 36 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 -0.0535177187 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.300568 0.000000 5.833586 5.736839 0.000000 4.044856 3.329720 3.217651 0.000000 3.559689 5.920058 2.719854 3.130387 0.000000 3.378698 7.119776 3.846869 4.303782 1.368708 0.000000 5.185508 7.729182 2.756163 4.715770 2.218908 2.195048 0.000000 1.821533 5.104681 4.489898 2.389500 2.918312 3.366948 4.543798 0.000000 2.813751 5.388134 5.176797 2.861032 4.182766 4.632793 5.441631 1.498213 0.000000 2.811431 6.022552 4.206276 2.893272 3.144301 3.471569 4.025207 1.503977 1.511968 0.000000 2.807542 3.883598 3.800348 1.420517 2.539462 3.476388 4.533177 1.542424 2.658331 2.657180 0.000000 3.229614 4.708306 3.304566 2.450169 1.460557 2.474556 3.655731 2.552372 3.926818 3.403319 1.550215 0.000000 3.257446 3.163952 5.088331 2.397611 3.822087 4.648811 5.959846 2.585918 3.472059 3.965259 1.552452 2.483206 0.000000 3.987194 2.766775 5.995625 2.868112 5.090303 5.926316 7.099358 3.176964 3.420389 4.403929 2.574198 3.868606 1.508493 0.000000 5.330857 1.771880 6.278259 3.230241 5.936497 6.948182 7.842603 4.277055 4.301440 5.292178 3.482916 4.721341 2.566759 1.400487 0.000000 3.789691 4.041512 6.977358 3.833636 5.808788 6.414736 7.743176 3.348046 3.243353 4.510978 3.373098 4.732059 2.515918 1.402614 2.385377 0.000000 4.718204 6.378767 1.699811 3.476809 1.368025 2.199389 1.371789 3.777589 4.744829 3.523235 3.419754 2.573947 4.822436 5.950505 6.593192 6.739748 0.000000 4.473329 8.062402 3.813780 5.064736 2.169278 1.332279 1.320009 4.301524 5.345244 3.963308 4.510554 3.564787 5.827392 7.039425 7.977450 7.529652 2.154344 0.000000 6.255876 2.703485 7.400844 4.335532 7.187425 8.163217 9.006903 5.228152 4.899509 6.099064 4.697200 6.040378 3.849029 2.446503 1.393859 2.773503 7.788811 9.157881 0.000000 4.990964 4.540280 8.005879 4.803924 7.078239 7.706629 8.917024 4.489416 3.991129 5.426154 4.612387 6.045510 3.811235 2.444018 2.770526 1.390376 7.911815 8.763858 2.408877 0.000000 6.110809 4.010343 8.191106 5.010374 7.685742 8.495024 9.491309 5.312644 4.760001 6.152350 5.159809 6.604188 4.335056 2.827375 2.407077 2.408177 8.378704 9.508148 1.391566 1.394004 0.000000 3.729062 4.728001 5.133264 2.532625 4.642847 5.332763 5.914973 2.202361 1.082004 2.236046 2.813194 4.241774 3.475722 3.106485 3.666663 3.090514 5.057871 6.019376 4.134283 3.626446 4.109814 0.000000 2.863947 6.150719 6.211705 3.900208 5.006369 5.239546 6.211831 2.214852 1.082474 2.236938 3.534552 4.761037 4.105607 3.888572 4.846621 3.304564 5.650817 5.956132 5.258067 3.865575 4.827050 1.831269 0.000000 2.855509 7.067625 4.828596 3.939040 3.505040 3.412976 4.011918 2.218595 2.237287 1.082608 3.530489 4.025698 4.793501 5.291750 6.277770 5.232718 3.871242 3.726836 7.054039 6.130933 6.983416 3.127269 2.534965 0.000000 3.733934 5.882591 3.340238 2.605342 2.981740 3.570440 3.545479 2.218477 2.236979 1.083013 2.825416 3.416077 4.281928 4.757439 5.427867 5.107593 2.953871 3.838935 6.266653 5.986777 6.511402 2.533278 3.124492 1.829094 0.000000 2.973290 5.207606 4.301724 3.368872 2.062508 2.539165 4.211842 2.942303 4.418962 3.999065 2.184105 1.089216 2.603504 4.087041 5.100292 4.813825 3.357402 3.804339 6.422449 6.191519 6.886001 4.871600 5.081449 4.456093 4.235087 0.000000 4.280259 4.292942 3.035515 2.586388 2.066866 3.238968 3.997239 3.470018 4.715530 4.250609 2.162654 1.090947 2.789600 4.131513 4.711905 5.223180 2.771879 4.156917 6.078070 6.483070 6.846504 4.828766 5.626128 4.963390 4.056980 1.764591 0.000000 4.168460 2.692758 4.995204 2.688584 4.005416 4.967093 6.145032 3.489366 4.434146 4.771408 2.141662 2.565075 1.091143 2.146157 2.718589 3.376555 4.918738 6.119609 4.094773 4.558995 4.846950 4.331031 5.150061 5.629856 4.908689 2.688738 2.435276 0.000000 2.778297 4.104021 5.777003 3.334215 4.031563 4.571316 6.214188 2.786679 3.817678 4.281123 2.166151 2.743591 1.091073 2.129951 3.370538 2.650794 5.222394 5.849622 4.532616 4.016930 4.789815 4.070963 4.239078 4.921966 4.793799 2.423327 3.240497 1.755765 0.000000 4.514448 3.910730 2.248882 0.980472 2.738924 4.012572 4.021786 2.884740 3.434204 3.044425 1.988161 2.428043 3.176318 3.824048 4.113062 4.802481 2.742813 4.576801 5.213404 5.775805 5.948535 3.190836 4.510400 4.013200 2.451918 3.489219 2.399639 3.289584 4.044254 0.000000 2.840131 7.311362 4.754595 4.693041 2.092625 1.013893 3.184590 3.362853 4.695027 3.735321 3.612342 2.710656 4.543270 5.827301 6.979791 6.173076 3.165088 2.138363 8.178158 7.491232 8.399696 5.499797 5.142380 3.584132 4.096192 2.383665 3.595766 4.942344 4.231563 4.592998 0.000000 2.982188 4.905042 7.112357 4.163044 5.567215 5.953419 7.481590 3.022700 3.079076 4.244437 3.380280 4.595298 2.685782 2.141712 3.368020 1.083839 6.613850 7.096088 3.857318 2.143131 3.388349 3.291744 2.933806 4.784629 5.019920 4.508798 5.266823 3.674565 2.435927 5.070136 5.577046 0.000000 4.960451 9.093521 4.824460 6.075677 3.200883 2.111959 2.144781 5.063073 6.039892 4.647978 5.449646 4.533618 6.720734 7.921818 8.928728 8.298805 3.206339 1.079712 10.085111 9.523544 10.350894 6.806661 6.517162 4.184612 4.631879 4.624046 5.170819 7.064003 6.632643 5.623629 2.571386 7.766585 0.000000 7.277005 2.806285 7.824970 4.952417 7.920155 8.981445 9.668136 6.147176 5.786487 6.925940 5.509025 6.786328 4.714435 3.419307 2.149016 3.856380 8.408071 9.927616 1.082998 3.395220 2.154672 4.924947 6.198213 7.918343 6.971459 7.235496 6.689782 4.787982 5.469192 5.736102 9.065985 4.940179 10.891103 0.000000 5.255098 5.624202 8.826152 5.673463 7.746226 8.234129 9.521290 5.001009 4.368997 5.844246 5.382925 6.798264 4.663194 3.419158 3.854632 2.147427 8.613456 9.274808 3.394540 1.084185 2.155576 4.150758 3.970062 6.404056 6.519525 6.871359 7.340496 5.489396 4.699963 6.630014 7.940673 2.464907 9.951847 4.297044 0.000000 7.060420 4.848106 9.121909 5.981729 8.718450 9.519287 10.464806 6.279071 5.577383 7.012053 6.206674 7.670072 5.419151 3.911485 3.388517 3.395797 9.367369 10.502666 2.145273 2.158945 1.084144 4.888565 5.541020 7.809257 7.361810 7.965000 7.906653 5.912968 5.853341 6.894888 9.426254 4.290060 11.331811 2.478010 2.495237 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4302139 0.1724627 0.1399960 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= 576 RedAO= T EigKep= 1.45D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.10D-07 NBFU= 574 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90488304301 -2100.90488304 1 2.094772956688e+03 -9.340639416040e+03 2.951810263822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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. PT943S Thu Nov 11 14:23:52 2021 GINC-BRAOJOS PAULAPLA 11-Nov-2021 0 Wavefunction prothioconazole CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2100.904883 RMSD=3.471e-09 Dipole=-0.2729258,-4.5269644,1.0487909 Quadrupole=3.564501,-6.2851028,2.7206018,24.6630414,2.2967258,9.8001626 PG=C01 [X(C14H15Cl2N3O1S1)] 0 -0.8249198189 -2.5152783901 1.1519666095 0 3.1594689172 1.5110876839 -1.6066892469 0 -2.502248956 2.4245275794 -1.4587049424 0 0.1709166364 1.1725685246 -0.1780554284 0 -2.4616733287 -0.2671396174 -1.0702612836 0 -3.340152785 -1.2566313959 -0.7202012991 0 -4.4737764471 0.6220814857 -0.7799530436 0 -0.5564021555 -0.7145611731 1.0945247702 0 -0.09811826 -0.0882329046 2.3760596429 0 -1.5233498236 0.1009373107 1.9081105106 0 -0.0492282694 -0.2272096444 -0.2781862063 0 -1.0678003084 -0.5519070097 -1.4007942232 0 1.2933132124 -0.8795241658 -0.7050069972 0 2.4723398211 -0.5056016161 0.1584917151 0 3.3412110148 0.5553493243 -0.1257794358 0 2.741667936 -1.245176936 1.3194463831 0 -3.1701044695 0.9027467016 -1.1016212275 0 -4.5286610902 -0.6775628757 -0.5555967516 0 4.4048700856 0.8892362246 0.7108763822 0 3.7975285155 -0.9306016274 2.1675893384 0 4.6286858056 0.147305003 1.8666885519 0 0.5842471223 0.74641461 2.2840052053 0 0.0811521072 -0.7479088315 3.2153690626 0 -2.3078008743 -0.434818512 2.4273821099 0 -1.8075197376 1.0688172639 1.5139358902 0 -1.0122577595 -1.6052461064 -1.6724266698 0 -0.8160191735 0.0387582927 -2.2827722186 0 1.4745376828 -0.5851464488 -1.7399428813 0 1.1759966092 -1.9642267253 -0.6950876469 0 -0.5978511404 1.6666518764 -0.5333053775 0 -3.0466584294 -2.2186412075 -0.5922317691 0 2.0981564779 -2.0845125744 1.5563325553 0 -5.4035110636 -1.2422120602 -0.2699626222 0 5.0522793545 1.7187693213 0.4547112797 0 3.9712631597 -1.5247937806 3.0576500078 0 5.4554028529 0.4071632077 2.5181344161 Gaussian 16 11-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF1 #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 prothioconazole CONF14 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 35 35 32 16 14 14 14 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 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 597 A 576 A 576 924 597 89 89 2193.2116897321 36 36 36 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 -0.0535177187 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.300568 0.000000 5.833586 5.736839 0.000000 4.044856 3.329720 3.217651 0.000000 3.559689 5.920058 2.719854 3.130387 0.000000 3.378698 7.119776 3.846869 4.303782 1.368708 0.000000 5.185508 7.729182 2.756163 4.715770 2.218908 2.195048 0.000000 1.821533 5.104681 4.489898 2.389500 2.918312 3.366948 4.543798 0.000000 2.813751 5.388134 5.176797 2.861032 4.182766 4.632793 5.441631 1.498213 0.000000 2.811431 6.022552 4.206276 2.893272 3.144301 3.471569 4.025207 1.503977 1.511968 0.000000 2.807542 3.883598 3.800348 1.420517 2.539462 3.476388 4.533177 1.542424 2.658331 2.657180 0.000000 3.229614 4.708306 3.304566 2.450169 1.460557 2.474556 3.655731 2.552372 3.926818 3.403319 1.550215 0.000000 3.257446 3.163952 5.088331 2.397611 3.822087 4.648811 5.959846 2.585918 3.472059 3.965259 1.552452 2.483206 0.000000 3.987194 2.766775 5.995625 2.868112 5.090303 5.926316 7.099358 3.176964 3.420389 4.403929 2.574198 3.868606 1.508493 0.000000 5.330857 1.771880 6.278259 3.230241 5.936497 6.948182 7.842603 4.277055 4.301440 5.292178 3.482916 4.721341 2.566759 1.400487 0.000000 3.789691 4.041512 6.977358 3.833636 5.808788 6.414736 7.743176 3.348046 3.243353 4.510978 3.373098 4.732059 2.515918 1.402614 2.385377 0.000000 4.718204 6.378767 1.699811 3.476809 1.368025 2.199389 1.371789 3.777589 4.744829 3.523235 3.419754 2.573947 4.822436 5.950505 6.593192 6.739748 0.000000 4.473329 8.062402 3.813780 5.064736 2.169278 1.332279 1.320009 4.301524 5.345244 3.963308 4.510554 3.564787 5.827392 7.039425 7.977450 7.529652 2.154344 0.000000 6.255876 2.703485 7.400844 4.335532 7.187425 8.163217 9.006903 5.228152 4.899509 6.099064 4.697200 6.040378 3.849029 2.446503 1.393859 2.773503 7.788811 9.157881 0.000000 4.990964 4.540280 8.005879 4.803924 7.078239 7.706629 8.917024 4.489416 3.991129 5.426154 4.612387 6.045510 3.811235 2.444018 2.770526 1.390376 7.911815 8.763858 2.408877 0.000000 6.110809 4.010343 8.191106 5.010374 7.685742 8.495024 9.491309 5.312644 4.760001 6.152350 5.159809 6.604188 4.335056 2.827375 2.407077 2.408177 8.378704 9.508148 1.391566 1.394004 0.000000 3.729062 4.728001 5.133264 2.532625 4.642847 5.332763 5.914973 2.202361 1.082004 2.236046 2.813194 4.241774 3.475722 3.106485 3.666663 3.090514 5.057871 6.019376 4.134283 3.626446 4.109814 0.000000 2.863947 6.150719 6.211705 3.900208 5.006369 5.239546 6.211831 2.214852 1.082474 2.236938 3.534552 4.761037 4.105607 3.888572 4.846621 3.304564 5.650817 5.956132 5.258067 3.865575 4.827050 1.831269 0.000000 2.855509 7.067625 4.828596 3.939040 3.505040 3.412976 4.011918 2.218595 2.237287 1.082608 3.530489 4.025698 4.793501 5.291750 6.277770 5.232718 3.871242 3.726836 7.054039 6.130933 6.983416 3.127269 2.534965 0.000000 3.733934 5.882591 3.340238 2.605342 2.981740 3.570440 3.545479 2.218477 2.236979 1.083013 2.825416 3.416077 4.281928 4.757439 5.427867 5.107593 2.953871 3.838935 6.266653 5.986777 6.511402 2.533278 3.124492 1.829094 0.000000 2.973290 5.207606 4.301724 3.368872 2.062508 2.539165 4.211842 2.942303 4.418962 3.999065 2.184105 1.089216 2.603504 4.087041 5.100292 4.813825 3.357402 3.804339 6.422449 6.191519 6.886001 4.871600 5.081449 4.456093 4.235087 0.000000 4.280259 4.292942 3.035515 2.586388 2.066866 3.238968 3.997239 3.470018 4.715530 4.250609 2.162654 1.090947 2.789600 4.131513 4.711905 5.223180 2.771879 4.156917 6.078070 6.483070 6.846504 4.828766 5.626128 4.963390 4.056980 1.764591 0.000000 4.168460 2.692758 4.995204 2.688584 4.005416 4.967093 6.145032 3.489366 4.434146 4.771408 2.141662 2.565075 1.091143 2.146157 2.718589 3.376555 4.918738 6.119609 4.094773 4.558995 4.846950 4.331031 5.150061 5.629856 4.908689 2.688738 2.435276 0.000000 2.778297 4.104021 5.777003 3.334215 4.031563 4.571316 6.214188 2.786679 3.817678 4.281123 2.166151 2.743591 1.091073 2.129951 3.370538 2.650794 5.222394 5.849622 4.532616 4.016930 4.789815 4.070963 4.239078 4.921966 4.793799 2.423327 3.240497 1.755765 0.000000 4.514448 3.910730 2.248882 0.980472 2.738924 4.012572 4.021786 2.884740 3.434204 3.044425 1.988161 2.428043 3.176318 3.824048 4.113062 4.802481 2.742813 4.576801 5.213404 5.775805 5.948535 3.190836 4.510400 4.013200 2.451918 3.489219 2.399639 3.289584 4.044254 0.000000 2.840131 7.311362 4.754595 4.693041 2.092625 1.013893 3.184590 3.362853 4.695027 3.735321 3.612342 2.710656 4.543270 5.827301 6.979791 6.173076 3.165088 2.138363 8.178158 7.491232 8.399696 5.499797 5.142380 3.584132 4.096192 2.383665 3.595766 4.942344 4.231563 4.592998 0.000000 2.982188 4.905042 7.112357 4.163044 5.567215 5.953419 7.481590 3.022700 3.079076 4.244437 3.380280 4.595298 2.685782 2.141712 3.368020 1.083839 6.613850 7.096088 3.857318 2.143131 3.388349 3.291744 2.933806 4.784629 5.019920 4.508798 5.266823 3.674565 2.435927 5.070136 5.577046 0.000000 4.960451 9.093521 4.824460 6.075677 3.200883 2.111959 2.144781 5.063073 6.039892 4.647978 5.449646 4.533618 6.720734 7.921818 8.928728 8.298805 3.206339 1.079712 10.085111 9.523544 10.350894 6.806661 6.517162 4.184612 4.631879 4.624046 5.170819 7.064003 6.632643 5.623629 2.571386 7.766585 0.000000 7.277005 2.806285 7.824970 4.952417 7.920155 8.981445 9.668136 6.147176 5.786487 6.925940 5.509025 6.786328 4.714435 3.419307 2.149016 3.856380 8.408071 9.927616 1.082998 3.395220 2.154672 4.924947 6.198213 7.918343 6.971459 7.235496 6.689782 4.787982 5.469192 5.736102 9.065985 4.940179 10.891103 0.000000 5.255098 5.624202 8.826152 5.673463 7.746226 8.234129 9.521290 5.001009 4.368997 5.844246 5.382925 6.798264 4.663194 3.419158 3.854632 2.147427 8.613456 9.274808 3.394540 1.084185 2.155576 4.150758 3.970062 6.404056 6.519525 6.871359 7.340496 5.489396 4.699963 6.630014 7.940673 2.464907 9.951847 4.297044 0.000000 7.060420 4.848106 9.121909 5.981729 8.718450 9.519287 10.464806 6.279071 5.577383 7.012053 6.206674 7.670072 5.419151 3.911485 3.388517 3.395797 9.367369 10.502666 2.145273 2.158945 1.084144 4.888565 5.541020 7.809257 7.361810 7.965000 7.906653 5.912968 5.853341 6.894888 9.426254 4.290060 11.331811 2.478010 2.495237 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4302139 0.1724627 0.1399960 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= 576 RedAO= T EigKep= 1.45D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.10D-07 NBFU= 574 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90488304301 -2100.90488304300 0.000000000012 -2100.90488304 2 2.094772956191e+03 -9.340639417521e+03 2.951810265801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0543 305.81 0.0002 0.000 88 90 0.69378 -2100.75589044 2 Singlet-A 4.3364 285.92 0.1345 0.000 89 90 0.69711 3 Singlet-A 4.9609 249.92 0.0091 0.000 89 91 0.68743 4 Singlet-A 5.0200 246.98 0.0004 0.000 86 92 0.19724 87 90 -0.22608 87 91 0.26295 89 92 0.56898 5 Singlet-A 5.0801 244.06 0.0236 0.000 86 92 -0.20702 87 90 0.45704 87 91 -0.26032 89 91 0.13837 89 92 0.38420 6 Singlet-A 5.1656 240.02 0.0041 0.000 87 90 -0.15179 88 91 0.65631 88 92 -0.14769 7 Singlet-A 5.1774 239.47 0.0055 0.000 86 90 0.24540 86 92 0.22822 87 90 0.43053 87 91 0.35233 88 91 0.18096 89 92 -0.10303 8 Singlet-A 5.2294 237.09 0.0077 0.000 89 93 0.69460 9 Singlet-A 5.2526 236.04 0.0004 0.000 88 91 0.16319 88 92 0.68527 10 Singlet-A 5.4107 229.15 0.0093 0.000 86 90 0.64210 86 92 -0.12433 87 90 -0.15188 87 91 -0.19070 PT36070.600S Thu Nov 11 15:01:40 2021 GINC-BRAOJOS PAULAPLA 11-Nov-2021 0 Electronic spectrum prothioconazole CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2100.904883 RMSD=1.412e-09 PG=C01 [X(C14H15Cl2N3O1S1)] 0 -0.8249198189 -2.5152783901 1.1519666095 0 3.1594689172 1.5110876839 -1.6066892469 0 -2.502248956 2.4245275794 -1.4587049424 0 0.1709166364 1.1725685246 -0.1780554284 0 -2.4616733287 -0.2671396174 -1.0702612836 0 -3.340152785 -1.2566313959 -0.7202012991 0 -4.4737764471 0.6220814857 -0.7799530436 0 -0.5564021555 -0.7145611731 1.0945247702 0 -0.09811826 -0.0882329046 2.3760596429 0 -1.5233498236 0.1009373107 1.9081105106 0 -0.0492282694 -0.2272096444 -0.2781862063 0 -1.0678003084 -0.5519070097 -1.4007942232 0 1.2933132124 -0.8795241658 -0.7050069972 0 2.4723398211 -0.5056016161 0.1584917151 0 3.3412110148 0.5553493243 -0.1257794358 0 2.741667936 -1.245176936 1.3194463831 0 -3.1701044695 0.9027467016 -1.1016212275 0 -4.5286610902 -0.6775628757 -0.5555967516 0 4.4048700856 0.8892362246 0.7108763822 0 3.7975285155 -0.9306016274 2.1675893384 0 4.6286858056 0.147305003 1.8666885519 0 0.5842471223 0.74641461 2.2840052053 0 0.0811521072 -0.7479088315 3.2153690626 0 -2.3078008743 -0.434818512 2.4273821099 0 -1.8075197376 1.0688172639 1.5139358902 0 -1.0122577595 -1.6052461064 -1.6724266698 0 -0.8160191735 0.0387582927 -2.2827722186 0 1.4745376828 -0.5851464488 -1.7399428813 0 1.1759966092 -1.9642267253 -0.6950876469 0 -0.5978511404 1.6666518764 -0.5333053775 0 -3.0466584294 -2.2186412075 -0.5922317691 0 2.0981564779 -2.0845125744 1.5563325553 0 -5.4035110636 -1.2422120602 -0.2699626222 0 5.0522793545 1.7187693213 0.4547112797 0 3.9712631597 -1.5247937806 3.0576500078 0 5.4554028529 0.4071632077 2.5181344161 Gaussian 16 11-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/octanol/CONF1 #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 prothioconazole CONF14 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 35 35 32 16 14 14 14 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 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1104 A 978 A 978 1431 1104 89 89 2193.2116897321 36 36 36 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 -0.0535177187 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.300568 0.000000 5.833586 5.736839 0.000000 4.044856 3.329720 3.217651 0.000000 3.559689 5.920058 2.719854 3.130387 0.000000 3.378698 7.119776 3.846869 4.303782 1.368708 0.000000 5.185508 7.729182 2.756163 4.715770 2.218908 2.195048 0.000000 1.821533 5.104681 4.489898 2.389500 2.918312 3.366948 4.543798 0.000000 2.813751 5.388134 5.176797 2.861032 4.182766 4.632793 5.441631 1.498213 0.000000 2.811431 6.022552 4.206276 2.893272 3.144301 3.471569 4.025207 1.503977 1.511968 0.000000 2.807542 3.883598 3.800348 1.420517 2.539462 3.476388 4.533177 1.542424 2.658331 2.657180 0.000000 3.229614 4.708306 3.304566 2.450169 1.460557 2.474556 3.655731 2.552372 3.926818 3.403319 1.550215 0.000000 3.257446 3.163952 5.088331 2.397611 3.822087 4.648811 5.959846 2.585918 3.472059 3.965259 1.552452 2.483206 0.000000 3.987194 2.766775 5.995625 2.868112 5.090303 5.926316 7.099358 3.176964 3.420389 4.403929 2.574198 3.868606 1.508493 0.000000 5.330857 1.771880 6.278259 3.230241 5.936497 6.948182 7.842603 4.277055 4.301440 5.292178 3.482916 4.721341 2.566759 1.400487 0.000000 3.789691 4.041512 6.977358 3.833636 5.808788 6.414736 7.743176 3.348046 3.243353 4.510978 3.373098 4.732059 2.515918 1.402614 2.385377 0.000000 4.718204 6.378767 1.699811 3.476809 1.368025 2.199389 1.371789 3.777589 4.744829 3.523235 3.419754 2.573947 4.822436 5.950505 6.593192 6.739748 0.000000 4.473329 8.062402 3.813780 5.064736 2.169278 1.332279 1.320009 4.301524 5.345244 3.963308 4.510554 3.564787 5.827392 7.039425 7.977450 7.529652 2.154344 0.000000 6.255876 2.703485 7.400844 4.335532 7.187425 8.163217 9.006903 5.228152 4.899509 6.099064 4.697200 6.040378 3.849029 2.446503 1.393859 2.773503 7.788811 9.157881 0.000000 4.990964 4.540280 8.005879 4.803924 7.078239 7.706629 8.917024 4.489416 3.991129 5.426154 4.612387 6.045510 3.811235 2.444018 2.770526 1.390376 7.911815 8.763858 2.408877 0.000000 6.110809 4.010343 8.191106 5.010374 7.685742 8.495024 9.491309 5.312644 4.760001 6.152350 5.159809 6.604188 4.335056 2.827375 2.407077 2.408177 8.378704 9.508148 1.391566 1.394004 0.000000 3.729062 4.728001 5.133264 2.532625 4.642847 5.332763 5.914973 2.202361 1.082004 2.236046 2.813194 4.241774 3.475722 3.106485 3.666663 3.090514 5.057871 6.019376 4.134283 3.626446 4.109814 0.000000 2.863947 6.150719 6.211705 3.900208 5.006369 5.239546 6.211831 2.214852 1.082474 2.236938 3.534552 4.761037 4.105607 3.888572 4.846621 3.304564 5.650817 5.956132 5.258067 3.865575 4.827050 1.831269 0.000000 2.855509 7.067625 4.828596 3.939040 3.505040 3.412976 4.011918 2.218595 2.237287 1.082608 3.530489 4.025698 4.793501 5.291750 6.277770 5.232718 3.871242 3.726836 7.054039 6.130933 6.983416 3.127269 2.534965 0.000000 3.733934 5.882591 3.340238 2.605342 2.981740 3.570440 3.545479 2.218477 2.236979 1.083013 2.825416 3.416077 4.281928 4.757439 5.427867 5.107593 2.953871 3.838935 6.266653 5.986777 6.511402 2.533278 3.124492 1.829094 0.000000 2.973290 5.207606 4.301724 3.368872 2.062508 2.539165 4.211842 2.942303 4.418962 3.999065 2.184105 1.089216 2.603504 4.087041 5.100292 4.813825 3.357402 3.804339 6.422449 6.191519 6.886001 4.871600 5.081449 4.456093 4.235087 0.000000 4.280259 4.292942 3.035515 2.586388 2.066866 3.238968 3.997239 3.470018 4.715530 4.250609 2.162654 1.090947 2.789600 4.131513 4.711905 5.223180 2.771879 4.156917 6.078070 6.483070 6.846504 4.828766 5.626128 4.963390 4.056980 1.764591 0.000000 4.168460 2.692758 4.995204 2.688584 4.005416 4.967093 6.145032 3.489366 4.434146 4.771408 2.141662 2.565075 1.091143 2.146157 2.718589 3.376555 4.918738 6.119609 4.094773 4.558995 4.846950 4.331031 5.150061 5.629856 4.908689 2.688738 2.435276 0.000000 2.778297 4.104021 5.777003 3.334215 4.031563 4.571316 6.214188 2.786679 3.817678 4.281123 2.166151 2.743591 1.091073 2.129951 3.370538 2.650794 5.222394 5.849622 4.532616 4.016930 4.789815 4.070963 4.239078 4.921966 4.793799 2.423327 3.240497 1.755765 0.000000 4.514448 3.910730 2.248882 0.980472 2.738924 4.012572 4.021786 2.884740 3.434204 3.044425 1.988161 2.428043 3.176318 3.824048 4.113062 4.802481 2.742813 4.576801 5.213404 5.775805 5.948535 3.190836 4.510400 4.013200 2.451918 3.489219 2.399639 3.289584 4.044254 0.000000 2.840131 7.311362 4.754595 4.693041 2.092625 1.013893 3.184590 3.362853 4.695027 3.735321 3.612342 2.710656 4.543270 5.827301 6.979791 6.173076 3.165088 2.138363 8.178158 7.491232 8.399696 5.499797 5.142380 3.584132 4.096192 2.383665 3.595766 4.942344 4.231563 4.592998 0.000000 2.982188 4.905042 7.112357 4.163044 5.567215 5.953419 7.481590 3.022700 3.079076 4.244437 3.380280 4.595298 2.685782 2.141712 3.368020 1.083839 6.613850 7.096088 3.857318 2.143131 3.388349 3.291744 2.933806 4.784629 5.019920 4.508798 5.266823 3.674565 2.435927 5.070136 5.577046 0.000000 4.960451 9.093521 4.824460 6.075677 3.200883 2.111959 2.144781 5.063073 6.039892 4.647978 5.449646 4.533618 6.720734 7.921818 8.928728 8.298805 3.206339 1.079712 10.085111 9.523544 10.350894 6.806661 6.517162 4.184612 4.631879 4.624046 5.170819 7.064003 6.632643 5.623629 2.571386 7.766585 0.000000 7.277005 2.806285 7.824970 4.952417 7.920155 8.981445 9.668136 6.147176 5.786487 6.925940 5.509025 6.786328 4.714435 3.419307 2.149016 3.856380 8.408071 9.927616 1.082998 3.395220 2.154672 4.924947 6.198213 7.918343 6.971459 7.235496 6.689782 4.787982 5.469192 5.736102 9.065985 4.940179 10.891103 0.000000 5.255098 5.624202 8.826152 5.673463 7.746226 8.234129 9.521290 5.001009 4.368997 5.844246 5.382925 6.798264 4.663194 3.419158 3.854632 2.147427 8.613456 9.274808 3.394540 1.084185 2.155576 4.150758 3.970062 6.404056 6.519525 6.871359 7.340496 5.489396 4.699963 6.630014 7.940673 2.464907 9.951847 4.297044 0.000000 7.060420 4.848106 9.121909 5.981729 8.718450 9.519287 10.464806 6.279071 5.577383 7.012053 6.206674 7.670072 5.419151 3.911485 3.388517 3.395797 9.367369 10.502666 2.145273 2.158945 1.084144 4.888565 5.541020 7.809257 7.361810 7.965000 7.906653 5.912968 5.853341 6.894888 9.426254 4.290060 11.331811 2.478010 2.495237 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,16,19,9,10,13,12,18,14,15,17,8,11,2,1,7,6,5,4,3/E:(5,6)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,17.2,21.1/rA:36ClClS1ONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s1;s8;s8s9;s4s8;s5s11;s11;s13;s2s14;s14;s3s5s7;s6s7;s15;s16;s19s20;s9;s9;s10;s10;s12;s12;s13;s13;s4;s6;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4302139 0.1724627 0.1399960 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= 978 RedAO= T EigKep= 1.18D-06 NBF= 978 NBsUse= 975 1.00D-06 EigRej= 8.35D-07 NBFU= 975 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= 1090 1090 1090 1090 1090 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90953126744 -2100.97181536569 -0.062284098249 -2100.97139442263 0.000420943065 -2100.97233557432 -0.000941151688 -2100.97235763336 -0.000022059044 -2100.97236230064 -0.000004667282 -2100.97236323681 -0.000000936167 -2100.97236327043 -0.000000033621 -2100.97236328016 -0.000000009730 -2100.97236328069 -0.000000000531 -2100.97236328049 0.000000000201 -2100.97236328076 -0.000000000274 -2100.97236328 12 2.094472492320e+03 -9.340793933312e+03 2.952197765225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678036467 LenY= 3676816547 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. PT36055.500S Thu Nov 11 15:39:21 2021 GINC-BRAOJOS PAULAPLA 11-Nov-2021 0 Single Point prothioconazole CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2100.9723633 RMSD=3.888e-09 Dipole=-0.2694643,-4.4702872,1.0507742 Quadrupole=3.6015714,-6.2078426,2.6062712,24.2719508,2.2722048,9.7577905 PG=C01 [X(C14H15Cl2N3O1S1)] 0 -0.8249198189 -2.5152783901 1.1519666095 0 3.1594689172 1.5110876839 -1.6066892469 0 -2.502248956 2.4245275794 -1.4587049424 0 0.1709166364 1.1725685246 -0.1780554284 0 -2.4616733287 -0.2671396174 -1.0702612836 0 -3.340152785 -1.2566313959 -0.7202012991 0 -4.4737764471 0.6220814857 -0.7799530436 0 -0.5564021555 -0.7145611731 1.0945247702 0 -0.09811826 -0.0882329046 2.3760596429 0 -1.5233498236 0.1009373107 1.9081105106 0 -0.0492282694 -0.2272096444 -0.2781862063 0 -1.0678003084 -0.5519070097 -1.4007942232 0 1.2933132124 -0.8795241658 -0.7050069972 0 2.4723398211 -0.5056016161 0.1584917151 0 3.3412110148 0.5553493243 -0.1257794358 0 2.741667936 -1.245176936 1.3194463831 0 -3.1701044695 0.9027467016 -1.1016212275 0 -4.5286610902 -0.6775628757 -0.5555967516 0 4.4048700856 0.8892362246 0.7108763822 0 3.7975285155 -0.9306016274 2.1675893384 0 4.6286858056 0.147305003 1.8666885519 0 0.5842471223 0.74641461 2.2840052053 0 0.0811521072 -0.7479088315 3.2153690626 0 -2.3078008743 -0.434818512 2.4273821099 0 -1.8075197376 1.0688172639 1.5139358902 0 -1.0122577595 -1.6052461064 -1.6724266698 0 -0.8160191735 0.0387582927 -2.2827722186 0 1.4745376828 -0.5851464488 -1.7399428813 0 1.1759966092 -1.9642267253 -0.6950876469 0 -0.5978511404 1.6666518764 -0.5333053775 0 -3.0466584294 -2.2186412075 -0.5922317691 0 2.0981564779 -2.0845125744 1.5563325553 0 -5.4035110636 -1.2422120602 -0.2699626222 0 5.0522793545 1.7187693213 0.4547112797 0 3.9712631597 -1.5247937806 3.0576500078 0 5.4554028529 0.4071632077 2.5181344161