Gaussian 16 GINC-BELVIS1 PAULAPLA Optimization imibenconazole_trans CONF8 octanol EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568398/Gau-23833.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568398/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CON #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 imibenconazole_trans CONF8 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7306 1.7334 1.7306 1.8163 1.7505 1.334 1.4343 1.3362 1.2585 1.3851 1.3075 1.3082 1.3484 1.5154 1.0905 1.0904 1.4994 1.0915 1.0894 1.3922 1.3901 1.3852 1.0835 1.3875 1.0817 1.396 1.3948 1.3868 1.0816 1.3847 1.0817 1.0788 1.3849 1.3815 1.0816 1.3827 1.081 1.3857 1.081 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.5923 120.6062 110.0508 129.3124 126.6876 102.4768 102.6858 112.3666 109.0436 108.7608 110.3608 109.2409 106.9058 113.1315 104.0914 108.7463 111.0643 111.909 107.4674 120.2561 111.5284 128.21 120.5064 120.8644 118.6261 121.1242 120.0958 118.7797 121.0473 119.9497 119.0027 122.7035 119.4011 117.593 119.0717 120.208 120.7203 119.1406 120.0943 120.7642 109.8907 123.0722 127.0341 119.4447 118.7109 121.8435 121.4401 118.7553 119.8038 119.4697 119.5415 120.9888 118.8384 120.1947 120.965 119.3509 119.8486 120.8001 119.2598 119.8207 120.9183 114.8935 121.8535 123.2525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -73.6693 165.6538 51.3229 -0.7782 -179.9961 -178.3931 -0.2234 62.6515 -60.036 -176.2767 -115.1261 122.1864 5.9457 0.4563 179.8716 178.4202 -2.1645 -177.4728 1.6013 75.1149 -111.3563 -0.0764 -179.8379 -0.4618 -179.8481 0.3406 -179.9016 -146.5895 34.2702 -24.6478 156.2119 92.6145 -86.5258 -64.5522 116.0952 52.079 -127.2737 172.1847 -7.168 -179.6352 0.5554 -0.2683 179.9223 179.4695 -0.7181 0.1049 179.9174 0.0903 -179.9744 179.9021 -0.1626 0.2323 179.8722 -179.5819 0.058 -5.9392 174.416 -179.5785 0.7768 -175.3251 4.9908 -1.468 178.8479 -179.81 0.2581 0.255 -179.6769 179.651 -0.4171 0.0136 179.9455 -179.389 0.1262 0.2583 179.7735 1.1117 -179.123 -179.2075 0.5578 179.7396 -0.6497 0.2283 179.839 179.5877 -0.0208 -0.1752 -179.7838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2766.7898138400 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.24D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.93D-07 NBFU= 657 Berny optimization. local minimum Step number 18 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00490 0.00795 0.01099 0.01613 0.01779 0.01908 0.02131 0.02163 0.02191 0.02230 0.02235 0.02241 0.02256 0.02268 0.02272 0.02276 0.02278 0.02281 0.02291 0.02303 0.02308 0.02309 0.02401 0.02520 0.02623 0.02646 0.03254 0.03356 0.04460 0.05801 0.06539 0.06797 0.06953 0.08029 0.10365 0.11752 0.13705 0.14188 0.15862 0.15937 0.15988 0.15999 0.16000 0.16001 0.16003 0.16006 0.16011 0.19631 0.21350 0.22046 0.22405 0.22437 0.23039 0.23369 0.23577 0.23774 0.24160 0.24424 0.24649 0.24975 0.25004 0.25042 0.25121 0.25328 0.26512 0.28335 0.28973 0.30057 0.30935 0.32273 0.32315 0.32512 0.34605 0.34864 0.34901 0.35250 0.35569 0.35746 0.35791 0.35804 0.35805 0.35882 0.35886 0.36157 0.36173 0.39412 0.42617 0.42905 0.43255 0.43288 0.43765 0.45721 0.47278 0.47444 0.47842 0.47976 0.48145 0.48334 0.48455 0.49075 0.52490 0.53888 0.55497 0.59920 0.63626 0.64978 0.82276 -1.86889568e-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 R39 R40 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 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 3.33183 3.34220 3.33357 3.49133 3.34286 2.56710 2.74453 2.54504 2.39678 2.64731 2.49671 2.50074 2.57498 2.88969 2.06152 2.06306 2.84539 2.06375 2.05865 2.64455 2.64081 2.62993 2.05030 2.63399 2.04585 2.65051 2.65013 2.63020 2.04638 2.62620 2.04635 2.03851 2.62936 2.62219 2.04655 2.62384 2.04419 2.63012 2.04544 2.03963 1.78008 2.11202 1.91626 2.25489 2.16353 1.79086 1.79870 1.96011 1.89862 1.88203 1.93392 1.90048 1.88660 1.98279 1.80145 1.87863 1.94313 1.95437 1.89534 2.10874 1.96021 2.21410 2.10357 2.10721 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14318 2.08213 2.05438 2.07265 2.10614 2.10439 2.07433 2.10411 2.10473 1.91892 2.14348 2.22070 2.09115 2.06528 2.12676 2.11886 2.06618 2.09787 2.08054 2.08135 2.12129 2.06839 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00003 2.12746 2.15570 -1.29595 2.88076 0.87831 -0.03986 3.11867 -3.13662 -0.00019 1.06364 -1.08360 -3.12565 -2.07168 2.06427 0.02222 0.00161 -3.12671 3.13748 0.00917 -3.13132 -0.00932 1.38739 -1.84600 -0.00129 3.14023 -0.00222 3.12536 0.00223 -3.13929 -2.32095 0.83882 -0.19369 2.96608 1.87909 -1.24432 -1.20603 1.94026 0.81870 -2.31818 2.94429 -0.19260 3.13969 0.00350 -0.00652 3.14048 3.14037 -0.01054 0.00340 3.13567 0.00162 -3.14098 3.13785 -0.00476 0.00451 3.13898 -3.12781 0.00666 -0.06007 3.08225 -3.11124 0.03109 -3.09670 0.06990 -0.04226 3.12434 -3.13608 0.00662 0.00652 -3.13396 3.13306 -0.00964 -0.00141 3.13908 3.14009 -0.00780 -0.00223 3.13307 0.02441 -3.11294 3.14055 0.00319 3.12760 -0.01698 -0.00764 3.13096 -3.13848 0.00612 -0.00114 -3.13972 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00006 0.00003 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00004 -0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00004 -0.00011 0.00006 0.00009 0.00000 0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00014 0.00007 0.00002 -0.00010 -0.00002 -0.00002 -0.00003 0.00008 -0.00001 0.00001 -0.00015 0.00001 -0.00014 -0.00003 -0.00019 0.00005 0.00005 0.00004 0.00004 0.00003 0.00004 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00002 -0.00000 0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00007 0.00007 -0.00015 -0.00005 0.00009 0.00006 0.00008 0.00008 0.00006 0.00010 0.00011 0.00009 -0.00002 -0.00003 -0.00004 -0.00005 -0.00005 -0.00017 -0.00001 0.00003 -0.00009 0.00002 -0.00004 -0.00003 0.00009 -0.00003 -0.00002 0.00009 -0.00005 0.00006 -0.00001 0.00010 -0.00002 -0.00003 -0.00003 -0.00004 -0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00006 0.00004 0.00002 -0.00000 -0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00003 -0.00011 -0.00015 0.00015 0.00015 0.00008 0.00010 0.00010 0.00007 0.00009 0.00010 -0.00006 -0.00006 -0.00006 -0.00006 -0.00008 -0.00003 0.00006 0.00005 -0.00020 0.00000 -0.00006 -0.00006 0.00016 -0.00004 -0.00001 -0.00006 -0.00004 -0.00008 -0.00004 -0.00009 0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 3.33184 3.34221 3.33358 3.49134 3.34286 2.56711 2.74453 2.54504 2.39677 2.64730 2.49670 2.50074 2.57498 2.88969 2.06152 2.06306 2.84539 2.06375 2.05865 2.64455 2.64081 2.62993 2.05030 2.63399 2.04585 2.65050 2.65013 2.63019 2.04638 2.62620 2.04635 2.03851 2.62936 2.62219 2.04655 2.62384 2.04419 2.63012 2.04544 2.03963 1.78005 2.11202 1.91625 2.25490 2.16356 1.79086 1.79870 1.96012 1.89860 1.88204 1.93391 1.90049 1.88660 1.98278 1.80144 1.87862 1.94313 1.95438 1.89535 2.10872 1.96021 2.21412 2.10357 2.10720 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14317 2.08214 2.05438 2.07264 2.10615 2.10440 2.07432 2.10411 2.10473 1.91893 2.14347 2.22070 2.09114 2.06528 2.12676 2.11886 2.06618 2.09787 2.08054 2.08135 2.12130 2.06839 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00003 2.12746 2.15570 -1.29591 2.88080 0.87835 -0.03997 3.11852 -3.13647 -0.00004 1.06372 -1.08350 -3.12555 -2.07161 2.06436 0.02231 0.00155 -3.12677 3.13743 0.00911 -3.13141 -0.00936 1.38745 -1.84595 -0.00148 3.14024 -0.00227 3.12530 0.00240 -3.13933 -2.32097 0.83877 -0.19373 2.96600 1.87905 -1.24440 -1.20601 1.94028 0.81872 -2.31818 2.94433 -0.19257 3.13969 0.00350 -0.00651 3.14050 3.14037 -0.01054 0.00339 3.13566 0.00162 -3.14099 3.13784 -0.00476 0.00451 3.13898 -3.12780 0.00667 -0.06007 3.08227 -3.11123 0.03111 -3.09671 0.06990 -0.04228 3.12433 -3.13608 0.00661 0.00652 -3.13397 3.13306 -0.00964 -0.00141 3.13908 3.14008 -0.00780 -0.00224 3.13306 0.02441 -3.11293 3.14054 0.00320 3.12760 -0.01698 -0.00765 3.13095 -3.13846 0.00613 -0.00113 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000789 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.383484e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7631 1.7686 1.764 1.8475 1.769 1.3584 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.9912 121.01 109.7938 129.1954 123.9612 102.6088 103.0582 112.3061 108.7827 107.8324 110.8054 108.8896 108.094 113.6056 103.2154 107.6374 111.3331 111.9773 108.5948 120.8217 112.3117 126.8585 120.5254 120.734 118.7401 121.1073 119.8487 119.0433 121.0049 119.6984 119.2946 122.7951 119.2975 117.7074 118.754 120.6731 120.5729 118.8502 120.5565 120.5921 109.9458 122.8122 127.237 119.8139 118.3317 121.8544 121.4018 118.3836 120.1989 119.2063 119.2526 121.541 118.5101 120.3629 121.126 119.0582 120.3261 120.6152 118.988 119.5856 121.4262 114.5933 121.8943 123.5124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -74.2523 165.0551 50.3236 -2.2838 178.6869 -179.7148 -0.0108 60.9422 -62.0855 -179.0865 -118.6984 118.2739 1.2729 0.092 -179.1473 179.7646 0.5254 -179.4116 -0.534 79.4918 -105.7681 -0.0739 179.9221 -0.1271 179.0698 0.1279 -179.868 -132.9808 48.0611 -11.0979 169.944 107.664 -71.2941 -69.1007 111.1688 46.9083 -132.8222 168.6956 -11.0349 179.8908 0.2006 -0.3734 179.9364 179.93 -0.6038 0.1948 179.6609 0.0929 -179.9652 179.7855 -0.2726 0.2582 179.8501 -179.2101 0.3818 -3.442 176.6001 -178.261 1.7811 -177.428 4.0049 -2.4215 179.0114 -179.6844 0.3791 0.3736 -179.563 179.5112 -0.5523 -0.0806 179.8559 179.9137 -0.447 -0.1278 179.5115 1.3987 -178.3584 179.9401 0.183 179.1985 -0.9727 -0.4379 179.3909 -179.8215 0.3507 -0.0651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0523133694 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.404741 0.000000 5.366900 9.624430 0.000000 4.573642 6.932323 8.462979 0.000000 3.890431 8.019845 5.979180 3.914872 0.000000 3.017570 6.508389 5.900426 2.620723 2.938187 0.000000 4.971505 7.158781 6.147638 4.299860 1.334026 3.330151 0.000000 4.876053 8.886265 4.896294 6.023593 2.164783 4.499016 2.238780 0.000000 3.506829 8.048147 6.864548 2.703289 1.434281 2.497930 2.405226 3.565100 0.000000 5.042884 6.011488 8.564897 1.816283 5.155994 2.835454 5.370746 7.068234 4.160139 0.000000 3.316115 6.987242 6.783237 1.750518 2.451097 1.258497 3.006783 4.436942 1.515425 2.764234 0.000000 5.858581 4.512133 8.443201 2.772483 5.400888 3.129869 5.254349 7.095129 4.726014 1.499375 3.333690 0.000000 7.029637 3.985068 9.424669 3.321289 5.921996 4.182003 5.550872 7.610978 5.302496 2.511100 4.130670 1.392193 0.000000 5.811692 3.986817 7.616957 3.811658 5.644778 3.138274 5.420137 7.022920 5.237059 2.513793 3.812038 1.390134 2.392714 0.000000 2.705351 6.967297 4.519049 3.960391 2.874609 1.385050 3.266664 3.779799 3.024588 4.160370 2.363260 4.275273 5.314288 3.917921 0.000000 7.985322 2.700541 9.652820 4.590764 6.598927 5.018398 5.978955 8.026570 6.230368 3.791021 5.129966 2.418832 1.385234 2.774434 5.937572 0.000000 6.931035 2.699758 7.884267 4.962194 6.352759 4.184052 5.860141 7.470151 6.177604 3.793984 4.877933 2.418075 2.772908 1.387479 4.720965 2.412020 0.000000 3.830402 8.986289 5.240746 5.102401 1.336164 3.760048 2.187972 1.308242 2.504157 6.265164 3.525362 6.539101 7.159892 6.615125 3.232175 7.786717 7.288355 0.000000 1.730619 8.301485 3.975472 4.778743 3.356564 2.440557 4.095923 3.922793 3.508412 5.072647 3.185607 5.446987 6.573146 5.099207 1.395954 7.279745 5.973856 3.237968 0.000000 3.986635 6.286265 3.983362 4.879403 3.395516 2.400133 3.273584 3.713652 3.948721 4.911388 3.368998 4.597207 5.473866 3.950594 1.394804 5.773667 4.346041 3.653645 2.387026 0.000000 7.928480 1.733370 8.924745 5.267241 6.785069 5.004970 6.114710 7.950035 6.609392 4.278120 5.434986 2.778769 2.389333 2.390290 5.667612 1.386785 1.384672 7.834927 7.003276 5.259546 0.000000 2.686205 8.958363 2.691832 6.138097 4.172489 3.706356 4.779113 4.011491 4.652589 6.372198 4.498515 6.606360 7.715452 6.067198 2.430347 8.278371 6.757940 3.661952 1.384894 2.773372 7.835875 0.000000 4.493353 7.112736 2.701890 6.211249 4.189494 3.673516 4.074069 3.787795 4.984425 6.241185 4.623144 5.917007 6.791531 5.131175 2.421656 6.975704 5.360313 4.021649 2.762810 1.381549 6.310154 2.408502 0.000000 3.969931 8.419566 1.730605 6.736279 4.517818 4.170218 4.752782 3.930976 5.269360 6.860079 5.070411 6.793270 7.796387 6.069178 2.788448 8.133225 6.484033 4.017250 2.382646 2.388626 7.523245 1.382686 1.385692 0.000000 5.412378 7.766874 5.496018 5.550998 2.059834 4.212010 1.307521 1.348420 3.436811 6.532491 4.115139 6.343073 6.675870 6.306639 3.730982 6.959096 6.606150 2.074735 4.330286 3.433958 6.916430 4.637045 3.787770 4.376407 0.000000 4.507033 8.192871 7.869901 2.666100 2.065655 3.319566 2.701105 4.137256 1.090467 4.364304 2.153035 4.922957 5.243163 5.656293 4.022610 6.189396 6.548990 3.196596 4.596014 4.833043 6.772233 5.731937 5.913656 6.293009 3.832633 0.000000 2.952732 9.008146 6.929334 3.193788 2.062038 2.992261 3.289703 3.891077 1.090363 4.631982 2.138796 5.434027 6.136462 5.930042 3.372301 7.154247 6.979849 2.633666 3.427086 4.492992 7.518769 4.544210 5.390077 5.401255 4.109370 1.752009 0.000000 5.831365 6.480021 9.617557 2.335716 6.064053 3.888095 6.306308 8.053747 4.949507 1.091490 3.674530 2.148460 2.779601 3.273928 5.220460 4.104671 4.457577 7.199522 6.054050 6.001673 4.776040 7.371236 7.326176 7.916975 7.512896 5.000237 5.339705 0.000000 4.367250 6.499130 8.015938 2.399466 5.260944 2.602110 5.635263 7.059797 4.302153 1.089389 2.852166 2.157278 3.418774 2.628955 3.777222 4.572545 4.012830 6.208190 4.491855 4.651401 4.793933 5.759621 5.885390 6.346613 6.691560 4.733414 4.593808 1.758392 0.000000 7.369863 4.830803 10.176420 3.159380 6.105329 4.664451 5.802265 7.938992 5.336100 2.719873 4.325037 2.150618 1.083548 3.379881 5.903661 2.130308 3.856384 7.404867 7.104118 6.208609 3.366527 8.323313 7.562155 8.509476 7.011659 5.073693 6.135834 2.689562 3.773689 0.000000 5.128238 4.832882 6.956991 4.027202 5.612300 2.839306 5.573250 6.897990 5.215801 2.721962 3.761680 2.145698 3.377534 1.081714 3.429032 3.856099 2.133210 6.431175 4.433232 3.582114 3.366681 5.347448 4.661993 5.433739 6.367321 5.810610 5.757996 3.546660 2.383590 4.281153 0.000000 8.922797 2.851532 10.539851 5.270284 7.229885 5.943852 6.512297 8.631380 6.886062 4.654253 5.922049 3.396970 2.143912 3.856013 6.869493 1.081586 3.393428 8.449064 8.227470 6.665823 2.150691 9.223887 7.846155 9.042740 7.482723 6.702691 7.847449 4.835385 5.524154 2.451138 4.937684 0.000000 7.183531 2.851896 7.474749 5.836383 6.822549 4.652390 6.313282 7.687539 6.797570 4.657651 5.527337 3.395434 3.854553 2.144788 4.908305 3.394117 1.081653 7.613259 6.071764 4.324750 2.149300 6.661187 5.106816 6.232900 6.886002 7.281891 7.559613 5.362176 4.686244 4.938037 2.454338 4.290096 0.000000 3.369951 9.851733 5.299091 5.431925 2.126551 4.137215 3.213768 2.138984 2.841238 6.615168 3.894083 7.085573 7.820238 7.179725 3.580425 8.558807 7.976523 1.078769 3.169438 4.239822 8.618985 3.522395 4.503866 4.174944 3.133493 3.585691 2.528104 7.501549 6.433652 8.032210 6.875967 9.267463 8.288222 0.000000 4.841368 5.267781 4.838039 4.750562 3.670342 2.609578 3.198349 4.141877 4.177125 4.670898 3.473466 4.059358 4.750637 3.383260 2.137013 4.872713 3.542677 4.191953 3.367173 1.081595 4.315717 3.854912 2.136336 3.370162 3.501723 4.887347 4.921668 5.743673 4.609313 5.541541 3.283643 5.720632 3.576206 4.938918 0.000000 2.820943 10.013873 2.845081 6.868448 4.883975 4.579724 5.632827 4.601643 5.304149 7.149677 5.274425 7.518038 8.669154 7.013814 3.405517 9.293331 7.761465 4.195121 2.142947 3.854308 8.870280 1.080959 3.391624 2.149025 5.428717 6.377920 4.995161 8.095965 6.462161 9.238317 6.233657 10.248821 7.649794 3.794254 4.935831 0.000000 5.574351 6.891207 2.857839 6.987622 4.912090 4.534775 4.542698 4.251673 5.818824 6.943704 5.465690 6.417562 7.164601 5.527690 3.396140 7.143098 5.486837 4.747031 3.843797 2.136322 6.346748 3.390110 1.081006 2.150056 4.091933 6.669652 6.320128 8.025736 6.663407 7.991738 5.163529 7.950345 5.095449 5.332545 2.457180 4.288748 0.000000 6.383747 7.557951 5.741397 6.318346 3.099835 4.976947 2.088345 2.139212 4.421188 7.181718 4.970978 6.790828 6.990306 6.662199 4.468006 7.066635 6.742713 3.115209 5.159434 3.868134 6.937388 5.328095 4.060644 4.813096 1.078496 4.723477 5.160564 8.164689 7.398414 7.375693 6.807464 7.503184 6.948595 4.145295 3.740584 6.149783 4.079393 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2244846 0.1111641 0.0947315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.552230 0.000000 5.425261 9.868029 0.000000 4.677137 7.002044 8.511088 0.000000 4.269099 7.943584 5.982981 3.880115 0.000000 3.059372 6.629143 5.957867 2.652733 3.014130 0.000000 5.409459 7.043933 6.442234 4.157731 1.358450 3.485803 0.000000 5.505489 8.617525 5.080158 5.999239 2.186546 4.641026 2.258489 0.000000 3.630618 8.130986 6.735931 2.742527 1.452341 2.504733 2.446946 3.604365 0.000000 5.143384 6.058647 8.736177 1.847532 5.167223 2.893714 5.290526 7.094479 4.224975 0.000000 3.411950 7.076901 6.784071 1.768966 2.476587 1.268321 3.037120 4.501836 1.529156 2.810806 0.000000 5.975133 4.552937 8.643058 2.812203 5.377929 3.219456 5.152037 7.032878 4.797417 1.505718 3.397504 0.000000 7.198867 4.023748 9.648924 3.406340 5.921934 4.328790 5.432564 7.510073 5.447776 2.523120 4.258505 1.399434 0.000000 5.869641 4.025387 7.806914 3.812804 5.567729 3.158149 5.321917 6.917151 5.229468 2.524038 3.806824 1.397459 2.406658 0.000000 2.744977 7.118888 4.558474 3.991653 2.952927 1.400897 3.531667 3.984475 2.968815 4.250671 2.357178 4.395827 5.483075 3.985845 0.000000 8.155054 2.732684 9.890147 4.666695 6.570284 5.163811 5.848483 7.852476 6.363319 3.808696 5.249325 2.430567 1.391699 2.790609 6.110516 0.000000 7.001593 2.731572 8.088648 4.975888 6.253682 4.224702 5.748410 7.286030 6.179176 3.810212 4.889760 2.429487 2.788534 1.393846 4.802832 2.427391 0.000000 4.364507 8.813338 5.146834 5.131181 1.346778 3.844729 2.213207 1.323335 2.528900 6.335318 3.581291 6.530184 7.149953 6.532863 3.292100 7.714009 7.144376 0.000000 1.763130 8.456565 4.012790 4.831383 3.556701 2.461356 4.463435 4.361572 3.481800 5.179942 3.205646 5.575336 6.744964 5.179489 1.402588 7.454138 6.063886 3.499234 0.000000 4.033708 6.464049 4.021221 4.887834 3.313186 2.419078 3.439698 3.677607 3.830445 5.006497 3.334275 4.729921 5.649239 4.050397 1.402388 5.961988 4.464189 3.467320 2.400637 0.000000 8.048519 1.768616 9.149332 5.305650 6.705234 5.099352 5.982545 7.732037 6.670520 4.290052 5.497197 2.784338 2.395340 2.396558 5.797443 1.391840 1.389725 7.695121 7.136129 5.418496 0.000000 2.715345 9.141060 2.722823 6.184484 4.314045 3.734592 5.149375 4.447682 4.576986 6.500942 4.504146 6.758168 7.902717 6.186032 2.441959 8.471924 6.886093 3.836068 1.391400 2.789860 7.997899 0.000000 4.541547 7.315870 2.733745 6.221755 4.098403 3.699658 4.267858 3.754563 4.837900 6.358619 4.588409 6.069325 6.977117 5.266177 2.433100 7.176773 5.514326 3.790157 2.778590 1.387605 6.493543 2.424904 0.000000 4.005163 8.619170 1.764050 6.757622 4.524233 4.193859 5.041475 4.139249 5.134755 6.987047 5.045986 6.949692 7.983921 6.205959 2.794521 8.332732 6.635099 3.949167 2.389169 2.395534 7.702132 1.388476 1.391800 0.000000 5.989693 7.526037 5.904068 5.445662 2.091538 4.394103 1.321200 1.362621 3.486845 6.483621 4.172184 6.232959 6.513876 6.195667 4.045912 6.747243 6.441348 2.103042 4.816704 3.609873 6.699190 5.156959 4.023570 4.781476 0.000000 4.532787 8.422371 7.773515 2.672393 2.078379 3.358033 2.750208 4.157052 1.090912 4.418683 2.171051 5.047613 5.475271 5.719466 4.014115 6.441345 6.655194 3.197637 4.559285 4.809801 6.957292 5.655902 5.849511 6.199883 3.876840 0.000000 2.941467 9.051647 6.537688 3.360779 2.066945 2.900331 3.322379 3.911108 1.091725 4.773102 2.147350 5.536355 6.326771 5.902174 3.125917 7.304568 6.940188 2.637889 3.172838 4.184623 7.558998 4.215514 5.017362 5.012775 4.144930 1.766842 0.000000 5.918863 6.536087 9.795936 2.351289 6.055436 3.938230 6.177022 8.057545 5.003575 1.092088 3.708667 2.157836 2.764864 3.314882 5.305408 4.107797 4.499982 7.263770 6.155863 6.097968 4.795950 7.498982 7.447841 8.046982 7.417354 5.022610 5.508307 0.000000 4.438242 6.546746 8.213723 2.412425 5.311922 2.627417 5.630695 7.176583 4.345921 1.089389 2.873292 2.163722 3.427619 2.643016 3.857700 4.588269 4.031793 6.337284 4.594333 4.750337 4.806534 5.897734 6.019194 6.491783 6.741893 4.741395 4.687723 1.771486 0.000000 7.564384 4.872724 10.399345 3.276191 6.143652 4.831306 5.688817 7.869488 5.534307 2.727555 4.488132 2.155683 1.084970 3.392992 6.086725 2.140108 3.873481 7.443627 7.291952 6.389170 3.376543 8.520046 7.748447 8.699766 6.856789 5.353837 6.413934 2.643059 3.775522 0.000000 5.117683 4.874228 7.122196 3.991193 5.514136 2.769292 5.491766 6.824378 5.138356 2.726407 3.687433 2.150359 3.390102 1.082616 3.422547 3.873192 2.142796 6.344798 4.452654 3.620699 3.376540 5.421711 4.755798 5.534018 6.301561 5.785050 5.639781 3.597704 2.397717 4.291426 0.000000 9.120209 2.871504 10.785389 5.368809 7.220209 6.112508 6.381276 8.441443 7.059609 4.677852 6.071038 3.413028 2.155719 3.873497 7.062575 1.082898 3.406980 8.383190 8.422494 6.868727 2.154793 9.433678 8.058168 9.254281 7.247511 7.010775 8.049529 4.835294 5.543250 2.470913 4.956075 0.000000 7.223144 2.870835 7.674702 5.837932 6.699623 4.660294 6.213880 7.483352 6.760140 4.679323 5.510637 3.411186 3.871409 2.156415 4.956571 3.407432 1.082880 7.431134 6.132768 4.414020 2.153073 6.768250 5.246147 6.370838 6.731972 7.352691 7.453183 5.418387 4.714401 4.956346 2.474128 4.299434 0.000000 3.874488 9.674956 4.923445 5.530353 2.133539 4.163304 3.239087 2.154646 2.857574 6.740176 3.947482 7.111842 7.859615 7.099518 3.493548 8.521465 7.823325 1.078731 3.260233 3.902289 8.487692 3.459668 4.061087 3.840536 3.161593 3.574940 2.524775 7.643975 6.602385 8.140484 6.774546 9.245647 8.074803 0.000000 4.884787 5.453616 4.880687 4.734516 3.490553 2.617673 3.211251 3.913053 4.046667 4.741526 3.418763 4.176150 4.916240 3.471938 2.140915 5.060732 3.662202 3.894641 3.378949 1.082988 4.480734 3.872809 2.147114 3.381899 3.460461 4.880969 4.641801 5.819007 4.681641 5.708108 3.305302 5.922348 3.665366 4.547588 0.000000 2.843053 10.193573 2.869694 6.925656 5.077602 4.609583 6.035525 5.143060 5.250972 7.283971 5.292548 7.670711 8.856119 7.132848 3.418815 9.484899 7.887771 4.470580 2.151224 3.871573 9.029339 1.081738 3.407943 2.156576 6.007502 6.294050 4.696796 8.230031 6.606079 9.436367 6.311919 10.457227 7.756157 3.863988 4.954503 0.000000 5.623916 7.123343 2.877769 6.991527 4.749909 4.565888 4.658347 4.038939 5.653094 7.066723 5.424846 6.579600 7.357505 5.683809 3.412142 7.358096 5.670462 4.396767 3.860974 2.147966 6.555703 3.404646 1.082398 2.154786 4.195238 6.602981 5.934053 8.156642 6.806975 8.180441 5.284584 8.173734 5.274670 4.786859 2.478881 4.302035 0.000000 6.985203 7.260576 6.357629 6.170904 3.132765 5.183141 2.101758 2.155387 4.473225 7.090216 5.026693 6.638163 6.754245 6.540089 4.847543 6.776163 6.564111 3.144559 5.708884 4.172540 6.671455 5.961252 4.479358 5.388130 1.079327 4.775313 5.198116 8.010376 7.424446 7.127934 6.755236 7.166688 6.803597 4.174815 3.820656 6.841903 4.396109 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177303 0.1065165 0.0937042 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2704.2826886811 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480158947 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 685 A 660 A 660 1069 685 105 105 2741.1956558679 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0524341778 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 685 A 660 A 660 1069 685 105 105 2746.1390509437 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0514357202 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 685 A 660 A 660 1069 685 105 105 2708.1711569484 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498999785 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 685 A 660 A 660 1069 685 105 105 2724.1907128436 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505256001 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 685 A 660 A 660 1069 685 105 105 2727.0881710522 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0506141473 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 685 A 660 A 660 1069 685 105 105 2733.6667431720 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0509735827 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 685 A 660 A 660 1069 685 105 105 2737.6008989228 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512020818 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 685 A 660 A 660 1069 685 105 105 2737.1785366182 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0511757532 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 685 A 660 A 660 1069 685 105 105 2733.6852836162 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0510499469 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 685 A 660 A 660 1069 685 105 105 2730.5373638886 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0509062976 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 685 A 660 A 660 1069 685 105 105 2728.4587475397 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507837647 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 685 A 660 A 660 1069 685 105 105 2730.2532724836 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508853323 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 685 A 660 A 660 1069 685 105 105 2729.6857216967 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508742577 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 685 A 660 A 660 1069 685 105 105 2729.7204450537 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508715917 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 685 A 660 A 660 1069 685 105 105 2729.5617565721 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508634059 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 685 A 660 A 660 1069 685 105 105 2729.5084632469 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508621735 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19976331017 -2653.40917707201 -0.209413761848 -2653.74406859262 -0.334891520608 -2653.77660542441 -0.032536831790 -2653.80275330747 -0.026147883063 -2653.80334861740 -0.000595309930 -2653.80348152813 -0.000132910723 -2653.80349088374 -0.000009355610 -2653.80349190927 -0.000001025529 -2653.80349211246 -0.000000203192 -2653.80349212282 -0.000000010361 -2653.80349212463 -0.000000001814 -2653.80349212491 -0.000000000272 -2653.80349212467 0.000000000234 -2653.80349212471 -0.000000000036 -2653.80349212 15 2.647025051874e+03 -1.179535532818e+04 3.727797543190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -5.22338833e-01 -2.05966437e+00 -7.12112942e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000232425 0.006369355 0.013885796 -0.003470639 -0.006738462 -0.013255646 0.011224416 -0.009929644 -0.001782621 -0.002798235 0.012093617 0.002633717 -0.001303961 0.004338382 0.010754389 -0.005543872 -0.006631141 0.000286578 -0.013952575 0.002742193 -0.012417956 0.013659393 -0.006438300 -0.004970887 -0.001553965 0.006533060 0.005372457 -0.005256571 -0.004123199 0.004264691 0.001189323 0.005123713 0.000428383 -0.001000743 -0.000094809 0.002071533 -0.001761879 0.004322911 -0.000254253 0.001902371 -0.003333742 0.003123223 0.000475158 -0.001459781 -0.001348992 -0.002310882 0.003527433 -0.002902532 0.001563951 -0.004856968 0.000528274 0.007468983 0.003525830 0.015534990 0.001425299 -0.003939432 -0.004016866 -0.003068135 -0.001579651 -0.004621327 0.001906094 0.003445904 0.006551305 0.003331457 -0.000734977 0.004113757 -0.000845771 -0.002042810 -0.004869251 -0.005384596 0.004484001 0.000888924 0.003602330 -0.004819685 -0.017782009 -0.000540984 0.000727315 -0.001271268 0.000957463 -0.000946064 0.001161515 -0.000751410 0.001223288 -0.000151379 0.001132289 -0.000220545 -0.000197151 -0.000088630 0.000941092 0.000447563 0.000714049 -0.000033218 0.000870680 -0.000533184 0.000067158 -0.001180217 -0.000000749 -0.001012882 -0.000759363 -0.000486105 -0.000161263 0.000254848 -0.000817439 0.000835464 -0.000339145 0.000558410 -0.000048706 0.000536191 0.000723255 -0.000819587 -0.000897994 -0.000131492 -0.000335850 -0.000689957 0.017782009 0.005011017 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80874255643 -2653.80874450402 -0.000001947587 -2653.80874450980 -0.000000005783 -2653.80874452026 -0.000000010460 -2653.80874452129 -0.000000001035 -2653.80874452108 0.000000000210 -2653.80874452099 0.000000000094 -2653.80874452131 -0.000000000324 -2653.80874452140 -0.000000000084 -2653.80874452 9 2.646223404311e+03 -1.171993398621e+04 3.690452176977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT203031.100S Sat Jul 24 22:52:51 2021 -3.18201827e-01 -2.02434358e+00 -6.31344306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087445 3.901E-9 4.164E-6 -5.6135136,5.7033507,-0.0898371,-0.8887102,-0.3927648,4.2625004 C01 [X(C17H13Cl3N4S1)] -0.7872296 1.2418449 1.5607389 0.000002616 0.000000904 -0.000000473 -0.000003618 -0.000000548 0.000003253 0.000000693 -0.000001516 -0.000003284 0.000003989 0.000003491 -0.000001767 -0.000002842 -0.000004112 0.000004119 0.000005582 -0.000000280 0.000006582 0.000005690 0.000021196 -0.000007327 0.000004999 0.000007303 -0.000003631 -0.000000251 -0.000004184 -0.000001926 0.000000404 -0.000003493 0.000000986 -0.000001330 -0.000001552 0.000004994 -0.000000305 0.000000116 0.000001814 0.000000322 0.000000222 0.000002365 -0.000000402 0.000003187 0.000002525 -0.000004711 0.000001040 -0.000006796 -0.000001388 -0.000000052 0.000003095 -0.000001716 0.000000110 0.000002293 0.000000909 0.000000153 -0.000009534 0.000001991 -0.000003045 -0.000002000 0.000001677 -0.000002285 -0.000000228 -0.000001158 0.000001684 0.000007380 0.000000184 0.000000929 -0.000002661 -0.000001645 -0.000000061 0.000000497 -0.000002571 0.000001849 -0.000001676 -0.000009402 -0.000023082 0.000002599 0.000001269 -0.000001741 -0.000003955 0.000000678 0.000001312 -0.000002677 0.000003155 0.000002606 0.000002411 0.000003202 0.000000433 0.000001770 -0.000000134 0.000000542 0.000002319 0.000000724 0.000000420 0.000002343 -0.000002304 0.000000152 0.000003628 -0.000001884 0.000000248 0.000003012 0.000000638 0.000000050 -0.000003991 -0.000001345 -0.000000039 -0.000000004 0.000001742 -0.000000138 -0.000002349 -0.000001672 -0.000001135 -0.000001222 -0.000001785 -0.000000683 -0.000002482 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS1 PAULAPLA Optimization imibenconazole_trans CONF8 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/imibenconazole_trans/octanol/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7631 1.7686 1.764 1.8475 1.769 1.3584 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.9912 121.01 109.7938 129.1954 123.9612 102.6088 103.0582 112.3061 108.7827 107.8324 110.8054 108.8896 108.094 113.6056 103.2154 107.6374 111.3331 111.9773 108.5948 120.8217 112.3117 126.8585 120.5254 120.734 118.7401 121.1073 119.8487 119.0433 121.0049 119.6984 119.2946 122.7951 119.2975 117.7074 118.754 120.6731 120.5729 118.8502 120.5565 120.5921 109.9458 122.8122 127.237 119.8139 118.3317 121.8544 121.4018 118.3836 120.1989 119.2063 119.2526 121.541 118.5101 120.3629 121.126 119.0582 120.3261 120.6152 118.988 119.5856 121.4262 114.5933 121.8943 123.5124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -74.2523 165.0551 50.3236 -2.2838 178.6869 -179.7148 -0.0108 60.9422 -62.0855 -179.0865 -118.6984 118.2739 1.2729 0.092 -179.1473 179.7646 0.5254 -179.4116 -0.534 79.4918 -105.7681 -0.0739 179.9221 -0.1271 179.0698 0.1279 -179.868 -132.9808 48.0611 -11.0979 169.944 107.664 -71.2941 -69.1007 111.1688 46.9083 -132.8222 168.6956 -11.0349 179.8908 0.2006 -0.3734 179.9364 179.93 -0.6038 0.1948 179.6609 0.0929 -179.9652 179.7855 -0.2726 0.2582 179.8501 -179.2101 0.3818 -3.442 176.6001 -178.261 1.7811 -177.428 4.0049 -2.4215 179.0114 -179.6844 0.3791 0.3736 -179.563 179.5112 -0.5523 -0.0806 179.8559 179.9137 -0.447 -0.1278 179.5115 1.3987 -178.3584 179.9401 0.183 179.1985 -0.9727 -0.4379 179.3909 -179.8215 0.3507 -0.0651 -179.893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00327 0.00452 0.00664 0.00841 0.00980 0.01468 0.01611 0.01702 0.01713 0.01745 0.01778 0.01920 0.02044 0.02209 0.02297 0.02389 0.02459 0.02523 0.02566 0.02642 0.02687 0.02722 0.02893 0.02919 0.02926 0.03083 0.03657 0.04101 0.04886 0.05022 0.05663 0.05838 0.07025 0.07303 0.08670 0.09105 0.09128 0.10888 0.11222 0.11236 0.11524 0.11625 0.11680 0.11857 0.12185 0.12552 0.12745 0.13605 0.14260 0.15149 0.15303 0.15510 0.16454 0.17259 0.17833 0.18170 0.18406 0.19140 0.19384 0.19436 0.19981 0.20118 0.20721 0.21199 0.23322 0.23552 0.24764 0.24915 0.25104 0.25286 0.25483 0.27422 0.29304 0.31569 0.32644 0.33390 0.33731 0.33990 0.34526 0.34898 0.35536 0.35847 0.35962 0.36078 0.36152 0.36201 0.36363 0.36903 0.37091 0.37210 0.37398 0.40306 0.41110 0.41808 0.42302 0.44433 0.44707 0.45709 0.46262 0.46321 0.46577 0.48080 0.49901 0.50436 0.50985 0.55685 0.57512 0.81716 Angle between quadratic step and forces= 61.93 degrees. 1 2 0.00025645 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.33183 3.34220 3.33357 3.49133 3.34286 2.56710 2.74453 2.54504 2.39678 2.64731 2.49671 2.50074 2.57498 2.88969 2.06152 2.06306 2.84539 2.06375 2.05865 2.64455 2.64081 2.62993 2.05030 2.63399 2.04585 2.65051 2.65013 2.63020 2.04638 2.62620 2.04635 2.03851 2.62936 2.62219 2.04655 2.62384 2.04419 2.63012 2.04544 2.03963 1.78008 2.11202 1.91626 2.25489 2.16353 1.79086 1.79870 1.96011 1.89862 1.88203 1.93392 1.90048 1.88660 1.98279 1.80145 1.87863 1.94313 1.95437 1.89534 2.10874 1.96021 2.21410 2.10357 2.10721 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14318 2.08213 2.05438 2.07265 2.10614 2.10439 2.07433 2.10411 2.10473 1.91892 2.14348 2.22070 2.09115 2.06528 2.12676 2.11886 2.06618 2.09787 2.08054 2.08135 2.12129 2.06839 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00003 2.12746 2.15570 -1.29595 2.88076 0.87831 -0.03986 3.11867 -3.13662 -0.00019 1.06364 -1.08360 -3.12565 -2.07168 2.06427 0.02222 0.00161 -3.12671 3.13748 0.00917 -3.13132 -0.00932 1.38739 -1.84600 -0.00129 3.14023 -0.00222 3.12536 0.00223 -3.13929 -2.32095 0.83882 -0.19369 2.96608 1.87909 -1.24432 -1.20603 1.94026 0.81870 -2.31818 2.94429 -0.19260 3.13969 0.00350 -0.00652 3.14048 3.14037 -0.01054 0.00340 3.13567 0.00162 -3.14098 3.13785 -0.00476 0.00451 3.13898 -3.12781 0.00666 -0.06007 3.08225 -3.11124 0.03109 -3.09670 0.06990 -0.04226 3.12434 -3.13608 0.00662 0.00652 -3.13396 3.13306 -0.00964 -0.00141 3.13908 3.14009 -0.00780 -0.00223 3.13307 0.02441 -3.11294 3.14055 0.00319 3.12760 -0.01698 -0.00764 3.13096 -3.13848 0.00612 -0.00114 -3.13972 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00004 -0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 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 0.00001 0.00001 -0.00000 -0.00000 0.00007 0.00007 0.00005 -0.00014 -0.00018 0.00017 0.00013 0.00014 0.00017 0.00017 0.00019 0.00022 0.00022 -0.00006 -0.00006 -0.00011 -0.00011 -0.00017 -0.00013 0.00019 0.00017 -0.00016 0.00001 -0.00003 -0.00003 0.00012 -0.00004 0.00006 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00002 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 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00004 -0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 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 0.00001 0.00001 -0.00000 -0.00001 0.00007 0.00007 0.00005 -0.00014 -0.00018 0.00017 0.00013 0.00014 0.00017 0.00017 0.00019 0.00022 0.00022 -0.00006 -0.00006 -0.00011 -0.00011 -0.00017 -0.00013 0.00019 0.00017 -0.00016 0.00001 -0.00003 -0.00003 0.00012 -0.00004 0.00006 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00002 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 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 3.33184 3.34221 3.33358 3.49135 3.34286 2.56711 2.74452 2.54505 2.39677 2.64729 2.49670 2.50073 2.57498 2.88969 2.06152 2.06306 2.84539 2.06375 2.05865 2.64455 2.64081 2.62993 2.05030 2.63399 2.04585 2.65051 2.65013 2.63019 2.04638 2.62619 2.04635 2.03850 2.62936 2.62219 2.04655 2.62384 2.04419 2.63012 2.04544 2.03963 1.78004 2.11202 1.91625 2.25490 2.16357 1.79086 1.79870 1.96015 1.89859 1.88204 1.93390 1.90048 1.88660 1.98277 1.80144 1.87863 1.94314 1.95437 1.89535 2.10872 1.96020 2.21412 2.10357 2.10720 2.07241 2.11372 2.09176 2.07770 2.11193 2.08913 2.08208 2.14315 2.08216 2.05439 2.07264 2.10615 2.10439 2.07432 2.10411 2.10473 1.91893 2.14347 2.22070 2.09113 2.06529 2.12676 2.11885 2.06619 2.09787 2.08054 2.08135 2.12130 2.06838 2.10073 2.11405 2.07796 2.10009 2.10513 2.07673 2.08716 2.11929 2.00003 2.12746 2.15569 -1.29588 2.88082 0.87837 -0.04000 3.11850 -3.13644 -0.00006 1.06378 -1.08343 -3.12548 -2.07148 2.06449 0.02244 0.00155 -3.12677 3.13738 0.00906 -3.13149 -0.00945 1.38758 -1.84583 -0.00144 3.14024 -0.00225 3.12533 0.00236 -3.13933 -2.32089 0.83885 -0.19366 2.96608 1.87912 -1.24433 -1.20602 1.94026 0.81870 -2.31821 2.94433 -0.19258 3.13968 0.00349 -0.00651 3.14049 3.14038 -0.01053 0.00339 3.13567 0.00162 -3.14099 3.13785 -0.00476 0.00451 3.13898 -3.12780 0.00666 -0.06009 3.08226 -3.11124 0.03111 -3.09669 0.06991 -0.04227 3.12433 -3.13608 0.00662 0.00652 -3.13396 3.13306 -0.00964 -0.00140 3.13908 3.14009 -0.00780 -0.00225 3.13305 0.02440 -3.11294 3.14053 0.00319 3.12760 -0.01698 -0.00765 3.13096 -3.13846 0.00614 -0.00113 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001313 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.097281e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7631 1.7686 1.764 1.8475 1.769 1.3584 1.4523 1.3468 1.2683 1.4009 1.3212 1.3233 1.3626 1.5292 1.0909 1.0917 1.5057 1.0921 1.0894 1.3994 1.3975 1.3917 1.085 1.3938 1.0826 1.4026 1.4024 1.3918 1.0829 1.3897 1.0829 1.0787 1.3914 1.3876 1.083 1.3885 1.0817 1.3918 1.0824 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.9912 121.01 109.7938 129.1954 123.9612 102.6088 103.0582 112.3061 108.7827 107.8324 110.8054 108.8896 108.094 113.6056 103.2154 107.6374 111.3331 111.9773 108.5948 120.8217 112.3117 126.8585 120.5254 120.734 118.7401 121.1073 119.8487 119.0433 121.0049 119.6984 119.2946 122.7951 119.2975 117.7074 118.754 120.6731 120.5729 118.8502 120.5565 120.5921 109.9458 122.8122 127.237 119.8139 118.3317 121.8544 121.4018 118.3836 120.1989 119.2063 119.2526 121.541 118.5101 120.3629 121.126 119.0582 120.3261 120.6152 118.988 119.5856 121.4262 114.5933 121.8943 123.5124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -74.2523 165.0551 50.3236 -2.2838 178.6869 -179.7148 -0.0108 60.9422 -62.0855 -179.0865 -118.6984 118.2739 1.2729 0.092 -179.1473 179.7646 0.5254 -179.4116 -0.534 79.4918 -105.7681 -0.0739 179.9221 -0.1271 179.0698 0.1279 -179.868 -132.9808 48.0611 -11.0979 169.944 107.664 -71.2941 -69.1007 111.1688 46.9083 -132.8222 168.6956 -11.0349 179.8908 0.2006 -0.3734 179.9364 179.93 -0.6038 0.1948 179.6609 0.0929 -179.9652 179.7855 -0.2726 0.2582 179.8501 -179.2101 0.3818 -3.442 176.6001 -178.261 1.7811 -177.428 4.0049 -2.4215 179.0114 -179.6844 0.3791 0.3736 -179.563 179.5112 -0.5523 -0.0806 179.8559 179.9137 -0.447 -0.1278 179.5115 1.3987 -178.3584 179.9401 0.183 179.1985 -0.9727 -0.4379 179.3909 -179.8215 0.3507 -0.0651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.5084632469 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508621735 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.552230 0.000000 5.425261 9.868029 0.000000 4.677137 7.002044 8.511088 0.000000 4.269099 7.943584 5.982981 3.880115 0.000000 3.059372 6.629143 5.957867 2.652733 3.014130 0.000000 5.409459 7.043933 6.442234 4.157731 1.358450 3.485803 0.000000 5.505489 8.617525 5.080158 5.999239 2.186546 4.641026 2.258489 0.000000 3.630618 8.130986 6.735931 2.742527 1.452341 2.504733 2.446946 3.604365 0.000000 5.143384 6.058647 8.736177 1.847532 5.167223 2.893714 5.290526 7.094479 4.224975 0.000000 3.411950 7.076901 6.784071 1.768966 2.476587 1.268321 3.037120 4.501836 1.529156 2.810806 0.000000 5.975133 4.552937 8.643058 2.812203 5.377929 3.219456 5.152037 7.032878 4.797417 1.505718 3.397504 0.000000 7.198867 4.023748 9.648924 3.406340 5.921934 4.328790 5.432564 7.510073 5.447776 2.523120 4.258505 1.399434 0.000000 5.869641 4.025387 7.806914 3.812804 5.567729 3.158149 5.321917 6.917151 5.229468 2.524038 3.806824 1.397459 2.406658 0.000000 2.744977 7.118888 4.558474 3.991653 2.952927 1.400897 3.531667 3.984475 2.968815 4.250671 2.357178 4.395827 5.483075 3.985845 0.000000 8.155054 2.732684 9.890147 4.666695 6.570284 5.163811 5.848483 7.852476 6.363319 3.808696 5.249325 2.430567 1.391699 2.790609 6.110516 0.000000 7.001593 2.731572 8.088648 4.975888 6.253682 4.224702 5.748410 7.286030 6.179176 3.810212 4.889760 2.429487 2.788534 1.393846 4.802832 2.427391 0.000000 4.364507 8.813338 5.146834 5.131181 1.346778 3.844729 2.213207 1.323335 2.528900 6.335318 3.581291 6.530184 7.149953 6.532863 3.292100 7.714009 7.144376 0.000000 1.763130 8.456565 4.012790 4.831383 3.556701 2.461356 4.463435 4.361572 3.481800 5.179942 3.205646 5.575336 6.744964 5.179489 1.402588 7.454138 6.063886 3.499234 0.000000 4.033708 6.464049 4.021221 4.887834 3.313186 2.419078 3.439698 3.677607 3.830445 5.006497 3.334275 4.729921 5.649239 4.050397 1.402388 5.961988 4.464189 3.467320 2.400637 0.000000 8.048519 1.768616 9.149332 5.305650 6.705234 5.099352 5.982545 7.732037 6.670520 4.290052 5.497197 2.784338 2.395340 2.396558 5.797443 1.391840 1.389725 7.695121 7.136129 5.418496 0.000000 2.715345 9.141060 2.722823 6.184484 4.314045 3.734592 5.149375 4.447682 4.576986 6.500942 4.504146 6.758168 7.902717 6.186032 2.441959 8.471924 6.886093 3.836068 1.391400 2.789860 7.997899 0.000000 4.541547 7.315870 2.733745 6.221755 4.098403 3.699658 4.267858 3.754563 4.837900 6.358619 4.588409 6.069325 6.977117 5.266177 2.433100 7.176773 5.514326 3.790157 2.778590 1.387605 6.493543 2.424904 0.000000 4.005163 8.619170 1.764050 6.757622 4.524233 4.193859 5.041475 4.139249 5.134755 6.987047 5.045986 6.949692 7.983921 6.205959 2.794521 8.332732 6.635099 3.949167 2.389169 2.395534 7.702132 1.388476 1.391800 0.000000 5.989693 7.526037 5.904068 5.445662 2.091538 4.394103 1.321200 1.362621 3.486845 6.483621 4.172184 6.232959 6.513876 6.195667 4.045912 6.747243 6.441348 2.103042 4.816704 3.609873 6.699190 5.156959 4.023570 4.781476 0.000000 4.532787 8.422371 7.773515 2.672393 2.078379 3.358033 2.750208 4.157052 1.090912 4.418683 2.171051 5.047613 5.475271 5.719466 4.014115 6.441345 6.655194 3.197637 4.559285 4.809801 6.957292 5.655902 5.849511 6.199883 3.876840 0.000000 2.941467 9.051647 6.537688 3.360779 2.066945 2.900331 3.322379 3.911108 1.091725 4.773102 2.147350 5.536355 6.326771 5.902174 3.125917 7.304568 6.940188 2.637889 3.172838 4.184623 7.558998 4.215514 5.017362 5.012775 4.144930 1.766842 0.000000 5.918863 6.536087 9.795936 2.351289 6.055436 3.938230 6.177022 8.057545 5.003575 1.092088 3.708667 2.157836 2.764864 3.314882 5.305408 4.107797 4.499982 7.263770 6.155863 6.097968 4.795950 7.498982 7.447841 8.046982 7.417354 5.022610 5.508307 0.000000 4.438242 6.546746 8.213723 2.412425 5.311922 2.627417 5.630695 7.176583 4.345921 1.089389 2.873292 2.163722 3.427619 2.643016 3.857700 4.588269 4.031793 6.337284 4.594333 4.750337 4.806534 5.897734 6.019194 6.491783 6.741893 4.741395 4.687723 1.771486 0.000000 7.564384 4.872724 10.399345 3.276191 6.143652 4.831306 5.688817 7.869488 5.534307 2.727555 4.488132 2.155683 1.084970 3.392992 6.086725 2.140108 3.873481 7.443627 7.291952 6.389170 3.376543 8.520046 7.748447 8.699766 6.856789 5.353837 6.413934 2.643059 3.775522 0.000000 5.117683 4.874228 7.122196 3.991193 5.514136 2.769292 5.491766 6.824378 5.138356 2.726407 3.687433 2.150359 3.390102 1.082616 3.422547 3.873192 2.142796 6.344798 4.452654 3.620699 3.376540 5.421711 4.755798 5.534018 6.301561 5.785050 5.639781 3.597704 2.397717 4.291426 0.000000 9.120209 2.871504 10.785389 5.368809 7.220209 6.112508 6.381276 8.441443 7.059609 4.677852 6.071038 3.413028 2.155719 3.873497 7.062575 1.082898 3.406980 8.383190 8.422494 6.868727 2.154793 9.433678 8.058168 9.254281 7.247511 7.010775 8.049529 4.835294 5.543250 2.470913 4.956075 0.000000 7.223144 2.870835 7.674702 5.837932 6.699623 4.660294 6.213880 7.483352 6.760140 4.679323 5.510637 3.411186 3.871409 2.156415 4.956571 3.407432 1.082880 7.431134 6.132768 4.414020 2.153073 6.768250 5.246147 6.370838 6.731972 7.352691 7.453183 5.418387 4.714401 4.956346 2.474128 4.299434 0.000000 3.874488 9.674956 4.923445 5.530353 2.133539 4.163304 3.239087 2.154646 2.857574 6.740176 3.947482 7.111842 7.859615 7.099518 3.493548 8.521465 7.823325 1.078731 3.260233 3.902289 8.487692 3.459668 4.061087 3.840536 3.161593 3.574940 2.524775 7.643975 6.602385 8.140484 6.774546 9.245647 8.074803 0.000000 4.884787 5.453616 4.880687 4.734516 3.490553 2.617673 3.211251 3.913053 4.046667 4.741526 3.418763 4.176150 4.916240 3.471938 2.140915 5.060732 3.662202 3.894641 3.378949 1.082988 4.480734 3.872809 2.147114 3.381899 3.460461 4.880969 4.641801 5.819007 4.681641 5.708108 3.305302 5.922348 3.665366 4.547588 0.000000 2.843053 10.193573 2.869694 6.925656 5.077602 4.609583 6.035525 5.143060 5.250972 7.283971 5.292548 7.670711 8.856119 7.132848 3.418815 9.484899 7.887771 4.470580 2.151224 3.871573 9.029339 1.081738 3.407943 2.156576 6.007502 6.294050 4.696796 8.230031 6.606079 9.436367 6.311919 10.457227 7.756157 3.863988 4.954503 0.000000 5.623916 7.123343 2.877769 6.991527 4.749909 4.565888 4.658347 4.038939 5.653094 7.066723 5.424846 6.579600 7.357505 5.683809 3.412142 7.358096 5.670462 4.396767 3.860974 2.147966 6.555703 3.404646 1.082398 2.154786 4.195238 6.602981 5.934053 8.156642 6.806975 8.180441 5.284584 8.173734 5.274670 4.786859 2.478881 4.302035 0.000000 6.985203 7.260576 6.357629 6.170904 3.132765 5.183141 2.101758 2.155387 4.473225 7.090216 5.026693 6.638163 6.754245 6.540089 4.847543 6.776163 6.564111 3.144559 5.708884 4.172540 6.671455 5.961252 4.479358 5.388130 1.079327 4.775313 5.198116 8.010376 7.424446 7.127934 6.755236 7.166688 6.803597 4.174815 3.820656 6.841903 4.396109 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177303 0.1065165 0.0937042 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874452126 -2653.80874452117 0.000000000096 -2653.80874452 2 2.646223404630e+03 -1.171993398688e+04 3.690452177324e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.83D+02 4.76D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 7.22D+01 1.30D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.05D-01 5.89D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 4.46D-03 5.58D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.35D-05 2.37D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.66D-08 1.11D-05. 66 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.77D-11 4.39D-07. 5 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 7.38D-14 2.60D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.31D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 757 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.978 27.915 437.871 -40.265 24.988 288.407 467.938 28.633 517.731 -54.095 29.884 339.289 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT117901.500S Sun Jul 25 00:55:54 2021 -3.18201987e-01 -2.02434364e+00 -6.31344364e-01 4.20977609e+02 2.79148025e+01 4.37871367e+02 -4.02646519e+01 2.49881031e+01 2.88406888e+02 -6.5922 -0.0021 -0.0016 0.0014 7.2344 8.5305 16.2016 20.6442 35.4345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1072 19.0818 35.2884 38.3222 48.7329 50.8342 72.5919 83.9448 98.6812 103.2783 128.0378 151.5224 167.9497 178.2907 202.4376 255.3031 266.3271 268.8618 302.4225 330.7186 336.6840 357.8854 379.0273 394.6338 396.9796 417.9383 423.4418 458.1253 472.8564 492.8924 514.4752 564.2673 577.9515 636.7887 644.6553 650.5617 659.7190 676.1389 687.5690 704.9238 721.2036 735.1084 745.8306 812.1340 821.5310 833.3889 841.7880 846.8115 861.4830 879.7339 881.0012 888.9615 905.0599 945.7956 960.1257 967.0627 971.1513 984.6487 1024.4360 1027.7155 1058.2873 1075.5117 1092.9956 1109.0564 1135.3005 1144.3206 1167.5856 1187.2987 1196.7807 1207.2694 1222.0449 1231.2884 1245.7524 1280.6848 1281.9770 1285.6714 1295.6015 1320.3859 1335.4283 1342.6768 1375.3072 1401.8183 1410.6778 1432.2949 1454.9057 1469.2190 1478.1382 1490.8862 1517.4193 1532.0774 1583.7966 1612.5936 1615.7889 1628.9078 1691.1302 3070.6534 3077.8743 3127.5502 3131.7098 3171.6837 3192.1571 3193.8540 3198.8494 3205.5976 3208.3872 3210.3006 3248.8016 3259.2252 11.7228 10.0373 9.7726 8.6331 7.0758 5.7695 5.5404 8.3533 6.7044 8.0255 6.6349 6.5846 9.9523 6.1786 18.0942 7.1901 8.5212 4.1334 9.2113 9.0832 7.4802 2.8606 2.6463 4.8854 10.7318 3.2997 4.2608 4.3260 7.5546 5.4340 3.3124 4.5904 4.4266 5.2345 6.2731 4.0413 7.8070 5.4796 3.4580 4.7723 7.3892 3.5894 4.3157 2.6792 3.7768 1.2605 1.8945 2.4830 3.4097 1.4295 1.4741 1.8901 1.4140 5.0063 2.6626 1.4082 1.3575 1.3654 5.7706 4.2392 4.1808 4.0490 2.9703 2.6569 1.3731 1.9792 1.3494 1.1553 1.6926 1.1265 2.9172 2.0923 3.1668 1.5185 1.7118 1.8182 5.3792 2.6869 2.4377 1.6794 2.6457 1.5996 2.9417 2.4474 1.1417 1.2202 3.2089 2.4692 2.2846 3.7001 7.6383 6.6505 6.4233 5.6871 10.8035 1.0614 1.0598 1.1053 1.1052 1.0899 1.0892 1.0895 1.0947 1.0956 1.0956 1.0937 1.0965 1.1011 0.0018 0.0022 0.0072 0.0075 0.0099 0.0088 0.0172 0.0347 0.0385 0.0504 0.0641 0.0891 0.1654 0.1157 0.4369 0.2761 0.3561 0.1760 0.4964 0.5853 0.4996 0.2159 0.2240 0.4483 0.9965 0.3396 0.4501 0.5349 0.9952 0.7778 0.5166 0.8611 0.8712 1.2506 1.5360 1.0077 2.0020 1.4760 0.9632 1.3972 2.2644 1.1428 1.4144 1.0411 1.5019 0.5158 0.7909 1.0490 1.4910 0.6518 0.6741 0.8800 0.6824 2.6385 1.4462 0.7759 0.7544 0.7800 3.5681 2.6380 2.7588 2.7595 2.0907 1.9254 1.0428 1.5270 1.0838 0.9595 1.4283 0.9673 2.5668 1.8690 2.8956 1.4674 1.6575 1.7707 5.3200 2.7600 2.5613 1.7838 2.9484 1.8520 3.4491 2.9582 1.4239 1.5519 4.1308 3.2337 3.0993 5.1171 11.2888 10.1896 9.8805 8.8907 18.2041 5.8967 5.9155 6.3701 6.3865 6.4598 6.5390 6.5480 6.5996 6.6329 6.6450 6.6413 6.8187 6.8911 0.1232 0.0809 0.1539 0.7905 0.4184 0.3203 4.7109 1.2641 0.6915 0.4466 4.2759 2.0566 0.8342 0.3118 0.1726 1.3926 0.3460 0.9765 2.8193 2.3855 4.6677 3.0459 4.7546 10.2114 7.8517 3.2602 7.2134 15.3926 17.1728 9.0673 37.7578 20.7193 14.0626 27.0632 7.0929 17.7963 9.6798 12.7148 35.4807 70.1139 11.1460 17.4909 78.5329 16.3440 36.3321 3.0324 69.4163 37.4951 99.0310 42.6099 11.2247 1.6601 7.9487 19.3845 5.9452 0.6225 1.5875 0.1919 7.0945 53.5557 73.5690 328.7201 62.6432 54.7278 15.7967 54.5367 3.3639 1.8246 20.1979 0.5036 1.3377 30.7468 59.9482 5.1303 37.4620 31.6775 25.4151 3.2065 14.0355 2.7314 25.5952 5.8966 12.8442 5.2210 20.5251 26.4704 34.1454 235.8070 94.2943 98.3648 11.4139 1.4706 17.3645 19.0067 733.6193 8.6108 11.9746 2.7384 1.1693 6.9875 2.2698 0.3434 1.8354 2.1380 0.3149 1.9157 0.5605 5.4568 0.01 0.02 0.01 0.34 0.10 0.01 -0.21 0.12 -0.00 -0.00 -0.10 -0.01 -0.05 -0.03 0.00 -0.04 -0.08 -0.01 -0.07 -0.05 -0.01 -0.09 0.00 -0.00 -0.02 -0.05 0.01 -0.02 -0.09 0.01 -0.02 -0.08 -0.00 0.06 -0.05 0.00 0.13 0.04 0.09 0.06 -0.09 -0.09 -0.07 -0.04 -0.00 0.21 0.09 0.09 0.15 -0.05 -0.09 -0.06 0.00 0.00 -0.06 0.01 0.01 -0.14 -0.04 -0.01 0.22 0.04 -0.00 -0.10 0.06 0.01 -0.18 0.00 -0.01 -0.16 0.05 0.00 -0.10 -0.03 -0.01 -0.01 -0.05 0.01 -0.01 -0.03 0.02 -0.07 -0.07 0.06 -0.05 -0.15 -0.02 0.12 0.07 0.16 0.01 -0.16 -0.16 0.27 0.16 0.16 0.16 -0.08 -0.16 -0.05 0.02 0.01 -0.15 -0.09 -0.01 -0.08 0.10 0.01 -0.22 -0.00 -0.01 -0.12 -0.03 -0.02 0.10 -0.08 0.05 0.05 -0.05 0.23 0.07 -0.06 0.01 0.02 -0.00 -0.09 -0.13 0.11 -0.03 0.04 -0.03 -0.12 -0.20 0.11 -0.12 -0.24 0.18 -0.00 -0.04 0.07 -0.01 0.00 0.02 -0.07 0.01 0.01 -0.08 0.00 -0.00 -0.02 -0.00 -0.05 -0.03 0.02 0.03 0.06 0.04 -0.03 -0.09 0.01 -0.06 0.05 0.03 0.01 0.13 -0.15 0.15 0.04 0.07 -0.06 -0.01 0.02 -0.01 -0.15 0.03 -0.03 0.13 0.08 -0.06 0.02 0.03 -0.02 -0.12 0.06 -0.05 -0.03 -0.26 0.16 -0.10 -0.05 0.08 -0.01 -0.00 0.09 0.05 0.01 0.02 -0.09 -0.01 0.04 -0.08 -0.01 -0.07 -0.09 0.02 0.06 0.06 0.01 -0.10 0.04 0.04 0.03 0.19 -0.11 0.16 0.11 -0.00 0.01 -0.21 0.10 -0.08 0.08 0.01 -0.01 -0.15 -0.33 0.17 -0.16 -0.09 0.06 -0.22 0.02 -0.00 -0.06 0.09 -0.12 0.26 0.03 -0.01 0.07 0.02 0.11 -0.05 -0.03 0.00 -0.06 -0.00 0.07 -0.04 -0.03 0.15 -0.06 0.05 0.08 -0.04 -0.05 -0.09 0.09 0.01 0.03 -0.02 -0.03 -0.07 0.06 0.06 -0.01 0.17 -0.10 -0.11 -0.09 -0.03 0.00 -0.07 0.08 0.01 0.14 -0.09 -0.09 -0.12 0.00 0.15 -0.06 -0.04 0.01 -0.09 -0.00 -0.02 0.01 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 0.03 -0.05 0.09 0.03 -0.06 0.09 -0.03 0.10 -0.04 0.11 0.06 -0.02 0.07 0.12 -0.05 -0.06 -0.10 0.17 -0.10 -0.13 0.04 0.13 0.02 0.29 -0.17 -0.15 -0.17 0.15 0.05 0.23 -0.15 -0.12 -0.24 0.01 0.19 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.02 0.05 -0.08 0.16 -0.05 0.08 -0.04 0.04 -0.05 0.19 0.01 -0.00 0.04 -0.04 -0.01 0.16 -0.04 -0.02 -0.04 0.05 0.02 -0.10 -0.05 -0.00 -0.02 0.13 0.17 -0.15 0.21 -0.01 -0.24 -0.06 -0.00 -0.01 -0.04 -0.01 -0.04 -0.05 -0.01 -0.02 -0.04 -0.01 -0.03 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 -0.05 0.00 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 -0.01 0.10 -0.09 -0.15 -0.01 -0.01 0.08 -0.10 0.02 -0.08 -0.01 -0.01 0.01 -0.01 -0.02 0.13 -0.09 0.02 -0.04 -0.05 0.00 0.07 0.23 0.14 -0.24 -0.12 0.09 0.05 -0.11 -0.12 0.01 -0.04 -0.00 -0.04 -0.05 -0.00 -0.04 -0.02 -0.01 -0.00 -0.06 -0.01 -0.05 0.00 -0.01 0.03 -0.04 -0.00 -0.01 0.06 -0.22 -0.12 -0.13 0.04 -0.17 0.02 -0.03 0.22 -0.13 0.04 -0.09 0.31 0.24 -0.30 0.18 -0.04 0.07 -0.13 0.07 -0.08 -0.02 0.05 0.02 0.01 0.01 0.00 0.02 -0.07 -0.05 0.05 -0.04 -0.08 -0.02 -0.14 -0.04 -0.07 -0.05 0.02 0.08 -0.05 -0.11 -0.06 0.05 0.08 0.05 -0.04 -0.08 -0.02 0.06 0.12 0.07 0.09 0.23 -0.11 0.03 -0.01 0.05 -0.04 -0.07 0.05 0.10 0.19 -0.13 0.04 -0.05 -0.01 -0.01 -0.02 0.08 -0.03 0.00 -0.01 -0.03 -0.12 -0.06 0.07 0.03 0.06 -0.00 0.03 -0.03 -0.00 -0.09 0.01 0.01 -0.01 -0.08 -0.13 0.01 0.12 -0.11 -0.14 0.10 0.02 -0.13 -0.10 0.06 0.13 -0.12 0.04 0.04 0.14 0.11 0.34 -0.17 0.01 -0.08 0.12 0.12 0.26 -0.21 0.01 -0.17 0.02 0.05 -0.03 -0.04 -0.04 -0.17 0.10 0.01 0.09 -0.07 0.00 -0.12 -0.12 -0.17 0.03 0.09 0.00 -0.10 -0.01 0.05 -0.05 -0.07 0.03 0.08 -0.02 0.00 0.10 0.03 -0.00 -0.02 0.05 -0.11 -0.06 0.01 -0.01 -0.03 -0.01 0.05 -0.06 0.05 -0.02 -0.00 -0.04 -0.01 0.10 0.03 -0.06 -0.00 -0.02 0.01 0.07 -0.16 0.02 -0.09 0.13 0.02 0.21 0.03 -0.08 -0.06 -0.16 0.03 -0.13 0.14 0.03 0.18 0.02 0.03 -0.04 0.04 -0.02 -0.06 -0.02 -0.10 -0.03 -0.01 0.04 0.01 0.01 0.01 -0.02 -0.05 -0.06 0.01 -0.04 -0.01 0.01 -0.01 0.02 -0.05 0.08 -0.03 0.01 0.06 0.00 -0.01 -0.06 -0.01 0.13 -0.05 -0.05 0.09 -0.28 0.01 -0.20 0.23 0.01 0.33 -0.27 0.04 -0.26 0.26 0.03 0.28 0.02 0.05 -0.04 -0.03 -0.14 -0.03 0.02 0.05 -0.02 -0.09 -0.08 0.03 -0.02 0.02 -0.06 0.01 -0.02 0.07 0.08 0.00 0.05 0.03 -0.03 0.04 -0.01 0.05 0.04 0.03 0.03 -0.02 -0.04 0.05 -0.04 0.06 -0.17 0.22 0.01 0.05 -0.03 0.03 0.06 -0.07 -0.05 -0.05 0.01 -0.01 0.06 -0.03 -0.07 -0.05 -0.05 -0.10 -0.04 -0.08 -0.04 -0.05 -0.04 -0.03 0.05 -0.07 -0.07 -0.02 -0.07 -0.01 -0.04 -0.02 0.00 0.16 -0.16 -0.01 0.01 -0.01 -0.04 0.07 -0.14 -0.01 -0.02 -0.03 0.00 -0.01 0.02 -0.03 0.05 -0.12 -0.00 0.01 -0.03 0.04 -0.15 0.20 0.08 0.02 -0.08 0.03 0.10 -0.11 -0.02 -0.09 0.06 -0.05 -0.08 -0.01 -0.13 -0.03 -0.10 -0.03 -0.07 -0.02 -0.08 -0.01 -0.08 0.03 -0.04 0.00 -0.02 0.32 -0.35 -0.06 0.10 -0.19 0.02 -0.04 0.09 -0.04 0.07 -0.16 0.06 -0.28 0.37 0.11 0.02 -0.05 0.11 0.01 0.07 0.01 0.06 -0.01 -0.05 0.09 0.10 -0.01 0.05 -0.02 0.03 0.00 -0.09 -0.01 0.16 -0.14 0.07 -0.20 0.26 -0.02 0.06 -0.03 -0.11 -0.09 0.04 -0.02 0.06 -0.03 -0.16 -0.09 -0.06 -0.15 -0.05 -0.04 -0.16 -0.11 -0.11 0.05 -0.01 -0.06 -0.10 -0.02 -0.04 -0.11 -0.09 -0.10 0.04 -0.17 0.22 0.06 0.01 -0.03 0.04 -0.02 -0.03 -0.06 -0.04 -0.04 0.05 0.03 -0.01 0.03 -0.00 -0.01 0.03 0.02 -0.01 0.04 0.01 0.03 -0.02 0.05 -0.04 -0.02 0.07 -0.04 -0.08 -0.15 0.13 -0.14 -0.13 0.01 -0.17 -0.03 -0.02 -0.18 -0.15 -0.13 -0.07 0.02 -0.00 -0.09 -0.10 -0.12 0.05 -0.30 0.36 0.03 -0.03 -0.04 0.06 0.04 -0.01 0.01 -0.01 -0.00 0.05 0.06 -0.01 0.11 -0.04 -0.09 -0.04 -0.02 0.08 -0.09 0.04 0.01 -0.09 0.04 0.01 -0.06 0.05 0.09 0.08 -0.13 -0.05 0.03 0.04 0.22 0.07 0.06 -0.07 -0.13 0.03 0.15 0.06 0.07 -0.09 -0.03 -0.02 0.05 0.03 0.06 -0.10 0.08 0.03 -0.03 -0.06 0.08 -0.14 0.06 -0.12 -0.02 0.06 -0.00 0.01 -0.09 0.05 -0.10 -0.03 0.06 -0.07 0.06 -0.06 -0.05 0.03 -0.15 0.04 -0.02 0.02 -0.03 0.03 -0.02 -0.04 -0.01 -0.11 0.06 -0.01 -0.04 0.01 0.11 0.05 0.11 -0.21 0.12 0.19 -0.13 -0.07 0.23 0.08 0.09 -0.18 0.15 0.10 -0.01 0.15 0.02 -0.00 -0.10 0.11 -0.19 0.11 -0.03 0.07 -0.16 0.06 -0.13 -0.10 0.07 -0.19 0.02 -0.21 0.08 0.03 0.04 -0.06 -0.04 -0.14 0.11 0.19 0.04 0.18 -0.05 -0.04 -0.03 -0.07 -0.03 -0.06 -0.04 -0.05 0.08 0.04 -0.05 -0.08 -0.02 0.15 -0.00 -0.03 -0.03 -0.10 0.03 0.16 0.05 0.11 -0.14 0.27 -0.05 0.12 0.03 0.05 0.03 -0.04 -0.02 0.03 -0.03 0.10 0.04 0.03 0.10 0.02 0.04 0.12 0.05 0.09 -0.07 -0.00 -0.13 0.08 0.00 0.04 0.10 0.04 0.10 0.03 -0.04 0.14 -0.05 -0.02 -0.07 -0.11 0.02 -0.21 0.06 0.01 0.05 -0.04 -0.03 -0.04 -0.12 0.02 -0.19 -0.07 -0.01 -0.08 0.11 -0.01 0.21 -0.07 0.17 0.07 -0.04 0.08 0.08 0.01 0.07 -0.05 0.04 0.04 -0.04 0.11 0.00 0.01 0.13 0.07 0.10 0.06 -0.02 0.02 0.10 0.05 0.11 0.01 -0.09 0.15 -0.14 0.03 -0.27 -0.02 -0.04 0.04 -0.14 0.04 -0.24 0.17 -0.04 0.29 -0.05 -0.02 -0.02 -0.02 -0.05 0.09 -0.03 -0.03 0.07 -0.05 0.10 0.18 0.09 -0.09 0.01 -0.01 -0.01 0.09 0.00 -0.08 -0.11 -0.05 0.01 0.02 0.14 -0.08 -0.02 0.18 0.09 0.01 0.05 -0.03 0.08 0.11 0.08 -0.09 0.11 0.02 -0.10 0.03 0.10 -0.11 -0.03 -0.01 -0.01 0.05 -0.02 -0.08 -0.03 0.07 -0.10 0.05 -0.04 0.09 -0.03 -0.02 -0.02 -0.07 0.02 -0.12 -0.00 0.01 -0.06 -0.04 -0.01 -0.02 -0.08 0.03 -0.14 -0.06 0.00 -0.06 -0.08 -0.02 -0.10 0.22 -0.16 -0.05 0.14 0.01 -0.11 0.22 0.09 -0.12 0.33 0.08 0.14 0.16 0.00 -0.09 0.03 0.15 -0.11 0.07 -0.06 -0.06 -0.08 0.09 -0.09 0.11 -0.03 0.19 -0.09 0.03 -0.16 -0.02 -0.02 0.01 -0.11 0.06 -0.21 -0.17 0.01 -0.18 -0.05 -0.09 0.07 -0.01 0.02 0.04 -0.12 -0.01 -0.05 0.05 -0.00 -0.02 0.11 0.15 -0.16 -0.05 0.00 -0.09 0.05 0.03 -0.12 0.01 0.04 0.14 0.17 0.11 -0.15 0.04 0.03 -0.01 0.03 0.01 -0.07 0.02 0.04 -0.02 0.00 0.03 -0.05 -0.00 0.05 -0.03 -0.03 -0.03 -0.02 -0.02 0.02 -0.06 -0.03 0.04 -0.04 0.09 0.15 -0.00 -0.03 -0.06 0.01 -0.00 -0.10 0.15 -0.03 0.03 -0.04 -0.03 -0.07 0.05 0.02 -0.13 0.23 -0.03 -0.10 0.11 -0.01 -0.03 0.06 0.32 0.05 -0.12 0.18 0.21 -0.23 0.03 0.04 -0.00 0.04 0.03 -0.00 0.01 0.02 -0.06 -0.00 0.07 -0.03 -0.03 -0.00 -0.07 -0.04 0.04 -0.04 0.14 0.24 0.00 0.01 -0.13 0.20 -0.03 -0.04 0.01 0.06 -0.17 0.33 -0.07 -0.13 0.13 0.04 0.00 0.05 -0.05 -0.14 -0.09 0.01 0.02 -0.03 -0.18 0.20 0.15 -0.07 0.02 -0.11 -0.07 0.07 -0.11 -0.04 -0.00 -0.06 -0.02 -0.08 -0.04 -0.10 0.06 -0.14 -0.04 -0.06 -0.05 -0.13 0.11 -0.07 0.04 -0.03 -0.07 0.13 -0.05 0.03 0.14 -0.03 0.03 -0.02 0.03 -0.06 0.21 -0.05 0.13 0.21 -0.02 0.14 -0.06 -0.03 -0.11 -0.01 0.03 -0.03 0.03 -0.01 0.07 0.19 -0.06 0.12 -0.00 0.02 -0.01 0.06 -0.03 0.14 0.03 -0.00 0.05 -0.01 -0.06 -0.01 -0.07 0.03 -0.15 -0.12 0.08 -0.20 -0.05 -0.05 -0.01 0.02 -0.15 -0.01 0.14 -0.06 0.01 0.13 -0.03 0.02 0.23 -0.05 0.16 0.22 -0.01 0.18 -0.08 -0.02 -0.15 0.05 -0.02 0.11 -0.01 0.02 -0.03 0.09 -0.07 0.24 0.02 -0.09 0.05 -0.06 0.04 -0.14 -0.00 -0.01 -0.01 -0.04 0.05 -0.09 -0.01 0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.02 0.04 0.02 -0.00 0.01 0.02 -0.00 0.01 0.00 0.01 -0.02 0.08 -0.09 0.23 -0.03 0.03 -0.10 0.02 -0.01 0.01 0.15 -0.16 0.41 -0.02 0.02 -0.08 0.07 -0.07 0.19 0.01 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.02 -0.02 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.02 -0.00 0.01 0.02 -0.00 0.02 -0.00 0.01 -0.03 -0.09 0.09 -0.29 0.20 -0.20 0.56 -0.10 0.10 -0.30 0.01 -0.01 0.01 0.37 0.24 -0.07 -0.02 -0.00 0.04 0.11 -0.35 -0.18 -0.06 -0.11 0.02 0.01 0.07 -0.06 -0.17 -0.02 0.09 0.01 0.04 -0.03 0.02 0.00 0.04 0.03 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.06 0.05 0.05 0.03 -0.01 0.03 0.03 -0.03 0.02 0.04 -0.02 -0.18 0.01 0.07 0.00 0.02 -0.05 -0.00 0.03 -0.03 0.02 0.05 -0.01 -0.15 0.06 0.10 -0.18 0.03 0.07 -0.01 0.02 -0.03 -0.21 0.07 0.15 -0.19 0.07 0.10 -0.18 0.04 0.11 0.01 -0.00 0.03 0.14 -0.01 0.03 0.03 0.09 -0.09 -0.01 0.05 -0.05 0.07 -0.00 0.05 0.03 0.03 -0.03 0.03 0.05 -0.01 -0.00 0.00 -0.06 -0.01 0.04 -0.03 0.02 0.07 -0.02 -0.19 0.02 0.06 -0.21 0.08 0.17 -0.21 0.07 0.09 0.01 -0.03 0.07 0.04 -0.03 -0.03 0.04 0.05 -0.12 -0.06 -0.06 0.01 -0.05 0.11 -0.11 0.15 -0.07 0.12 -0.00 0.04 0.08 0.08 -0.06 0.03 0.00 0.13 0.04 0.12 -0.01 0.01 -0.00 0.07 -0.19 0.01 0.04 0.06 -0.16 -0.05 -0.13 -0.09 -0.09 -0.03 -0.12 -0.02 -0.01 0.01 -0.01 0.04 0.03 -0.07 0.18 -0.00 -0.04 0.17 0.12 0.05 0.14 -0.01 -0.04 0.01 -0.02 -0.01 0.02 0.04 -0.05 0.21 -0.03 -0.02 -0.02 -0.04 -0.00 -0.02 -0.06 -0.03 -0.03 -0.02 0.06 -0.03 0.18 -0.09 -0.04 0.10 0.06 -0.09 0.15 -0.03 -0.31 0.07 0.23 -0.11 -0.09 -0.11 -0.08 -0.16 0.00 -0.06 0.07 -0.09 0.23 0.01 -0.02 0.23 0.18 0.08 0.23 -0.02 -0.03 0.01 -0.03 -0.00 -0.02 -0.03 0.01 -0.04 -0.11 0.09 -0.13 0.01 -0.01 0.02 0.03 0.00 0.00 -0.07 -0.10 -0.05 0.18 0.13 0.00 -0.07 -0.18 0.26 -0.01 0.07 -0.22 -0.03 -0.03 0.17 0.01 0.01 -0.12 -0.03 0.05 -0.05 0.07 0.02 0.06 0.06 0.16 -0.10 0.06 0.01 0.07 0.03 -0.01 0.04 0.02 0.01 0.04 -0.06 0.08 -0.19 -0.05 -0.03 -0.04 -0.04 -0.01 -0.02 -0.06 -0.16 0.10 -0.04 0.03 -0.09 -0.08 0.02 -0.05 -0.06 -0.03 -0.04 -0.03 -0.01 0.05 -0.04 -0.04 0.15 -0.05 -0.06 0.13 0.02 0.09 -0.08 -0.11 -0.11 -0.29 0.02 0.13 -0.03 0.07 -0.00 0.14 -0.00 0.02 0.00 0.05 -0.01 0.05 0.04 0.02 0.06 -0.07 -0.04 -0.06 -0.06 -0.01 -0.03 -0.09 -0.28 0.13 -0.11 -0.02 -0.09 0.00 0.02 0.09 0.01 -0.07 0.25 0.07 0.23 -0.21 0.00 0.00 -0.00 0.11 0.05 -0.07 0.00 0.01 -0.00 -0.02 0.02 0.03 -0.06 0.05 -0.10 -0.00 0.00 0.01 -0.04 0.03 -0.05 -0.01 -0.06 -0.00 -0.05 0.00 -0.01 0.20 0.12 -0.02 -0.02 -0.01 0.00 0.06 0.01 0.10 0.03 -0.08 0.07 -0.02 0.02 0.10 -0.00 -0.00 0.00 -0.10 -0.12 0.03 -0.14 -0.05 0.05 -0.05 -0.00 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.14 -0.10 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.04 0.02 -0.07 0.06 0.04 -0.05 -0.04 0.03 0.32 0.14 -0.37 0.39 0.37 0.17 0.11 -0.11 0.07 0.00 0.08 0.13 -0.11 -0.18 0.01 -0.19 -0.02 0.06 -0.07 0.00 -0.13 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.08 0.09 0.17 -0.12 -0.11 0.01 -0.03 0.02 -0.10 0.08 0.07 0.02 -0.05 -0.04 -0.03 -0.02 0.04 -0.27 0.30 0.24 -0.02 0.02 0.03 0.00 -0.01 -0.03 -0.01 0.07 -0.10 -0.01 -0.00 0.04 -0.17 0.16 0.10 0.05 0.01 0.07 0.03 0.02 0.04 0.05 -0.00 0.04 -0.06 0.04 0.05 -0.02 0.01 -0.06 0.01 0.00 -0.04 -0.03 -0.03 0.00 -0.08 -0.12 -0.00 0.10 0.09 0.00 -0.02 -0.00 -0.08 -0.03 -0.14 -0.06 0.14 -0.01 -0.05 0.08 -0.11 -0.08 0.01 0.02 -0.01 0.18 -0.13 -0.19 -0.01 0.27 -0.30 -0.05 0.04 0.05 -0.04 -0.01 0.01 0.04 0.02 0.07 0.07 -0.02 0.07 -0.05 0.03 -0.09 0.01 -0.01 -0.05 -0.05 -0.06 -0.01 0.13 0.17 0.02 -0.06 -0.21 -0.09 0.24 0.01 -0.08 0.03 0.05 -0.03 0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.14 -0.15 0.04 0.18 0.18 -0.01 -0.11 0.08 -0.13 0.14 0.10 0.09 -0.07 0.05 -0.07 -0.01 -0.11 -0.03 -0.04 -0.01 0.02 -0.01 -0.00 0.04 0.11 0.03 -0.02 -0.05 -0.02 -0.01 -0.05 0.01 -0.01 -0.02 -0.03 -0.02 0.16 -0.00 0.22 0.02 0.04 0.01 0.04 -0.00 -0.01 -0.09 -0.01 -0.14 0.09 -0.07 0.13 0.05 -0.02 0.20 0.05 0.02 0.01 -0.01 -0.01 -0.02 -0.10 0.09 -0.12 -0.15 0.01 -0.16 0.01 -0.07 0.03 -0.16 0.11 0.07 -0.02 -0.12 0.17 0.02 -0.09 0.24 -0.13 -0.05 -0.07 -0.08 0.02 -0.01 -0.03 -0.07 -0.03 0.02 0.08 0.01 0.06 -0.02 -0.02 -0.14 -0.02 -0.24 0.04 -0.12 0.25 0.02 0.07 -0.02 -0.08 0.15 -0.27 0.08 -0.12 0.13 0.02 -0.01 -0.01 -0.11 0.17 0.00 0.01 0.04 -0.01 0.13 -0.10 0.12 -0.11 0.02 -0.03 -0.06 0.02 0.05 -0.07 0.05 0.01 0.00 -0.08 -0.04 0.01 -0.00 -0.00 0.17 -0.11 -0.01 0.04 -0.02 0.02 -0.05 -0.10 -0.19 -0.06 -0.04 -0.19 -0.12 -0.03 -0.12 -0.05 0.03 -0.06 0.09 -0.00 0.07 0.01 0.00 0.10 -0.09 -0.06 -0.07 -0.04 0.01 -0.05 -0.01 0.04 -0.07 0.09 0.08 0.21 -0.01 -0.02 -0.00 0.05 -0.02 0.05 0.05 -0.03 0.06 0.02 -0.01 0.01 0.05 -0.05 -0.02 0.06 0.06 0.04 0.30 -0.18 -0.15 0.32 -0.04 0.12 -0.15 -0.04 -0.25 -0.18 0.06 -0.19 0.13 -0.09 0.11 0.04 -0.01 0.10 -0.15 -0.10 -0.13 -0.01 0.08 -0.09 -0.02 -0.04 -0.02 0.08 -0.04 0.10 0.10 -0.01 0.05 0.02 -0.01 -0.01 -0.01 -0.02 0.01 -0.03 -0.01 -0.01 0.03 0.04 -0.02 0.08 0.01 -0.07 0.01 0.04 0.07 0.03 -0.06 -0.09 -0.03 0.00 0.04 -0.11 -0.06 0.15 0.00 0.01 0.01 0.02 0.02 0.05 -0.02 -0.01 0.02 -0.02 0.01 0.02 -0.01 -0.02 0.00 -0.03 0.05 -0.07 0.00 0.03 -0.01 0.03 -0.00 -0.01 0.06 0.04 -0.01 -0.03 0.02 -0.07 -0.03 0.07 -0.11 0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.04 -0.02 0.08 0.03 -0.05 0.10 -0.04 -0.06 -0.01 -0.42 0.27 0.32 -0.21 -0.46 0.33 0.03 -0.01 0.02 -0.02 0.04 -0.00 -0.04 0.02 0.03 -0.01 -0.06 0.00 -0.00 0.06 -0.01 0.04 -0.01 -0.02 0.10 0.09 0.01 -0.06 0.09 -0.18 -0.02 0.00 -0.05 0.08 -0.04 0.14 -0.11 -0.11 0.01 -0.01 -0.00 0.00 -0.02 -0.07 0.02 0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.01 0.01 -0.01 0.02 -0.02 0.03 0.02 0.01 -0.01 -0.01 0.05 -0.00 -0.03 0.10 0.11 -0.01 0.02 -0.03 0.00 -0.11 -0.04 0.08 -0.12 0.02 0.07 -0.05 -0.10 0.01 -0.00 -0.00 -0.01 0.01 0.11 -0.02 0.10 -0.01 -0.06 -0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.03 0.10 0.06 -0.05 -0.00 0.01 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.03 0.02 0.01 0.01 0.16 -0.10 -0.07 0.10 0.13 -0.07 0.30 0.05 -0.40 0.29 0.43 0.19 -0.19 0.07 0.13 -0.04 -0.23 0.02 -0.00 0.25 -0.03 0.18 -0.06 -0.10 -0.05 -0.03 -0.03 -0.02 0.00 -0.05 -0.00 0.02 -0.01 -0.01 -0.01 0.03 0.05 0.03 0.02 -0.00 0.04 0.01 -0.08 0.12 0.06 -0.02 -0.02 0.02 -0.02 -0.02 0.01 0.09 -0.04 0.01 -0.02 0.02 -0.14 0.06 -0.08 -0.03 -0.02 0.05 0.02 -0.13 0.06 -0.01 0.13 -0.09 -0.07 -0.11 0.12 -0.02 0.03 -0.14 0.02 0.06 -0.04 0.07 0.02 -0.14 0.04 0.02 -0.01 0.01 0.02 0.02 -0.08 0.06 -0.07 -0.01 0.08 0.02 0.05 0.02 -0.00 0.03 0.05 -0.05 0.12 -0.02 0.05 -0.08 0.04 -0.03 0.03 -0.01 0.01 -0.08 -0.02 0.02 -0.11 -0.04 -0.02 -0.03 -0.27 0.18 0.02 -0.24 -0.14 -0.03 0.23 -0.11 -0.32 0.27 0.10 0.07 0.05 0.03 0.21 0.03 -0.15 0.06 0.01 0.02 -0.09 0.19 -0.12 -0.02 0.13 0.06 0.10 0.09 -0.08 0.22 0.06 -0.06 0.11 -0.01 0.02 -0.12 -0.11 -0.02 -0.07 -0.01 0.32 0.12 0.01 -0.01 -0.01 -0.22 -0.10 0.03 -0.05 -0.04 0.01 -0.02 0.01 0.01 0.04 -0.03 0.01 -0.01 0.02 0.02 0.01 -0.00 -0.00 0.05 -0.02 -0.01 -0.02 0.01 0.00 0.03 -0.05 -0.02 -0.00 0.02 -0.00 -0.01 0.00 -0.01 0.00 0.02 -0.00 0.01 0.04 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.01 0.07 0.02 0.06 0.05 -0.09 -0.00 -0.01 0.01 0.16 -0.17 -0.15 0.24 -0.19 -0.10 0.18 -0.26 -0.09 0.01 0.01 0.01 0.12 -0.08 -0.03 0.09 0.08 -0.02 -0.04 0.03 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.03 0.01 0.03 0.00 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.03 -0.02 -0.01 0.10 0.23 -0.12 0.08 -0.30 -0.25 0.42 -0.16 -0.12 0.03 0.02 0.01 -0.01 -0.01 -0.00 -0.02 0.05 0.02 -0.01 -0.01 -0.01 -0.03 0.03 -0.02 -0.03 0.02 -0.00 0.04 0.00 0.07 -0.02 0.03 0.01 0.01 -0.01 -0.00 0.06 -0.03 -0.00 -0.03 -0.05 -0.05 0.04 -0.04 0.01 0.01 -0.04 -0.02 0.17 0.00 0.16 -0.08 -0.05 -0.11 0.03 0.00 0.01 -0.10 -0.04 -0.15 0.11 -0.01 0.14 -0.03 -0.00 -0.02 0.02 -0.00 0.00 -0.02 0.03 -0.07 -0.05 -0.01 -0.05 -0.01 0.03 -0.03 0.00 0.00 0.05 0.00 -0.01 0.06 0.02 0.01 0.01 0.16 -0.10 -0.03 0.11 0.09 -0.02 -0.04 -0.06 0.03 -0.07 -0.09 -0.09 0.34 0.04 0.38 -0.18 -0.05 -0.23 -0.21 -0.08 -0.27 0.29 0.01 0.32 -0.05 -0.01 -0.04 -0.06 0.04 -0.16 -0.03 0.08 -0.11 0.00 -0.00 0.06 0.04 0.01 0.03 -0.01 -0.03 -0.01 -0.04 0.09 0.05 -0.02 -0.03 -0.01 -0.06 0.05 -0.04 -0.03 0.02 0.00 0.07 0.01 0.09 -0.02 0.04 0.01 0.01 -0.01 -0.00 0.07 -0.03 -0.02 -0.02 -0.09 -0.09 0.03 -0.03 0.02 0.03 -0.09 -0.01 -0.01 -0.05 -0.05 0.17 -0.06 0.18 0.06 0.01 0.02 0.12 -0.00 0.07 -0.07 -0.08 -0.12 -0.03 0.00 -0.01 0.05 -0.00 0.01 -0.03 0.05 -0.10 -0.08 -0.00 -0.11 -0.01 0.05 -0.05 -0.00 0.02 0.07 -0.00 -0.00 0.09 0.02 0.01 0.02 0.20 -0.13 -0.05 0.12 0.13 -0.07 -0.04 -0.09 -0.04 -0.05 -0.11 -0.12 -0.08 -0.04 -0.07 0.33 -0.03 0.39 0.26 -0.01 0.24 -0.10 -0.12 -0.24 -0.05 -0.01 -0.04 -0.09 0.06 -0.24 -0.03 0.14 -0.17 -0.00 0.01 0.09 0.04 0.02 0.03 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 -0.03 -0.05 -0.00 -0.01 -0.09 0.03 0.03 -0.02 0.01 0.04 0.05 -0.05 0.02 -0.04 -0.01 -0.01 0.01 -0.00 -0.08 0.08 -0.06 0.02 0.01 0.05 -0.12 0.13 0.02 0.02 0.03 0.03 -0.02 0.01 -0.03 -0.03 0.03 -0.04 0.14 -0.03 0.10 -0.02 0.00 -0.00 -0.01 0.02 0.01 0.03 -0.00 0.02 0.18 -0.06 0.20 -0.02 0.03 -0.15 0.04 0.01 0.07 0.00 0.12 -0.14 -0.01 0.01 0.11 -0.02 0.03 0.05 -0.01 -0.01 -0.02 -0.05 0.05 -0.08 -0.14 0.08 -0.18 0.01 0.06 -0.05 0.08 0.04 0.11 -0.06 -0.00 -0.10 -0.09 0.03 -0.11 -0.06 -0.01 -0.06 -0.07 0.03 -0.02 0.04 0.02 0.03 -0.15 0.06 -0.47 -0.08 0.32 -0.46 -0.03 -0.00 0.13 -0.04 -0.01 -0.04 0.01 0.09 0.01 -0.01 0.01 0.01 0.12 0.12 0.01 0.11 0.15 -0.04 0.00 0.00 -0.00 -0.16 -0.07 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.02 0.01 -0.02 -0.01 -0.05 0.00 -0.02 -0.03 -0.00 -0.00 -0.02 0.02 0.01 -0.03 0.03 -0.14 -0.17 0.11 0.01 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.07 -0.15 0.32 -0.12 -0.12 -0.09 -0.01 -0.00 -0.04 -0.14 -0.06 -0.13 -0.01 -0.22 0.01 0.02 -0.06 -0.09 -0.00 -0.01 0.00 -0.05 0.03 0.04 -0.01 -0.06 0.07 0.05 -0.07 0.14 -0.08 -0.01 -0.11 0.00 -0.00 0.05 0.04 -0.04 0.07 0.04 0.02 0.03 0.04 -0.03 -0.01 0.00 0.01 -0.01 -0.16 0.04 -0.28 -0.30 -0.11 -0.45 -0.04 -0.25 0.07 -0.00 -0.01 0.01 -0.03 0.07 0.05 0.00 -0.00 0.00 0.03 -0.00 -0.02 0.07 0.03 -0.05 -0.00 0.01 -0.02 0.01 -0.02 0.12 -0.02 -0.01 -0.06 -0.01 -0.05 -0.01 -0.01 0.05 0.02 -0.01 -0.00 -0.00 -0.19 0.19 0.32 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.06 -0.12 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.05 0.05 0.05 -0.18 -0.01 -0.20 -0.04 -0.00 -0.00 -0.00 0.08 0.03 0.04 -0.10 -0.11 -0.05 -0.00 -0.00 0.08 -0.01 -0.05 -0.02 0.31 -0.16 0.00 -0.08 0.32 -0.36 -0.02 -0.03 0.14 -0.10 -0.04 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.10 -0.02 -0.30 -0.00 0.14 0.05 0.15 -0.24 -0.11 -0.07 -0.01 -0.05 -0.01 0.00 0.00 0.00 -0.04 0.05 0.01 0.00 0.00 -0.00 -0.05 0.06 -0.06 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 -0.00 0.02 0.01 0.06 0.01 -0.03 -0.01 0.17 -0.00 0.19 -0.00 -0.05 -0.03 -0.00 -0.07 -0.04 -0.01 -0.00 0.00 -0.03 -0.05 -0.08 -0.02 -0.07 -0.07 -0.00 0.01 0.00 -0.02 0.01 -0.02 -0.00 -0.00 0.00 0.18 0.00 0.18 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.04 -0.04 -0.01 0.03 0.01 -0.01 -0.09 0.08 0.15 -0.09 -0.04 -0.04 -0.23 -0.10 -0.31 -0.22 -0.12 -0.31 -0.28 -0.10 -0.38 -0.25 -0.12 -0.37 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.01 0.00 -0.02 0.00 0.01 0.01 0.03 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.02 0.01 -0.00 0.01 0.00 0.00 0.14 -0.17 -0.13 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.03 0.07 -0.01 0.01 0.00 -0.00 -0.07 0.04 0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.21 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.15 0.05 -0.07 -0.03 0.11 0.10 -0.00 0.00 -0.00 -0.10 -0.04 -0.08 0.02 0.08 -0.11 0.11 -0.14 0.23 -0.01 -0.02 -0.02 0.13 -0.05 -0.03 -0.07 0.19 -0.20 0.02 -0.01 0.02 -0.01 -0.00 -0.02 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.00 -0.02 -0.07 0.28 -0.09 -0.21 -0.04 -0.31 -0.01 0.26 -0.54 -0.02 -0.02 -0.03 -0.01 0.03 0.03 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.15 0.18 0.07 0.02 0.00 0.05 0.01 0.04 0.01 -0.03 -0.03 -0.08 0.01 -0.01 0.02 0.06 -0.08 -0.20 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.09 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.05 0.02 0.01 -0.14 0.05 -0.16 0.03 -0.01 0.00 -0.01 0.01 0.06 -0.07 -0.10 -0.03 -0.12 0.05 -0.06 0.23 0.01 0.04 0.02 -0.28 0.14 -0.05 -0.00 -0.25 0.19 0.02 0.00 -0.04 0.05 0.01 0.05 0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.00 0.02 0.01 0.01 0.02 0.03 -0.00 0.10 -0.04 -0.18 -0.16 -0.03 0.17 -0.24 -0.32 0.09 -0.47 0.00 0.05 0.01 -0.00 -0.00 -0.00 -0.04 0.07 0.03 -0.00 -0.00 0.00 -0.03 0.00 -0.07 0.00 0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.01 0.00 -0.02 -0.00 -0.02 0.04 0.16 0.29 -0.02 -0.01 -0.00 -0.03 0.10 -0.04 -0.05 0.04 -0.08 0.16 -0.09 -0.23 -0.00 -0.00 0.00 -0.06 -0.06 0.16 0.13 -0.19 0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.16 -0.09 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 -0.01 -0.02 0.00 -0.03 0.05 0.17 0.22 0.02 0.13 0.27 0.19 -0.04 -0.06 0.27 -0.14 -0.10 0.13 -0.05 0.38 0.23 -0.10 0.31 0.01 -0.00 0.03 0.01 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.02 -0.07 -0.01 0.01 0.01 -0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.02 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.05 -0.13 -0.14 0.01 0.01 -0.01 0.10 -0.02 -0.06 0.04 0.38 -0.03 0.16 -0.08 -0.05 0.00 0.01 0.01 -0.24 0.21 0.11 -0.10 -0.25 0.06 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.00 0.01 -0.07 0.07 0.14 0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.10 -0.14 -0.24 0.15 -0.05 -0.06 -0.03 0.39 -0.06 0.09 0.11 -0.13 -0.31 0.05 0.02 -0.23 -0.25 -0.04 -0.01 0.03 -0.03 -0.04 -0.01 0.01 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.20 0.22 -0.04 0.01 -0.05 -0.01 0.15 -0.15 0.03 -0.07 0.15 -0.02 -0.10 0.00 0.01 -0.00 0.02 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.03 0.17 -0.17 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 0.01 0.02 0.03 -0.06 -0.18 -0.12 -0.01 -0.08 -0.01 0.01 0.00 0.01 0.01 -0.00 0.03 0.00 -0.01 0.00 -0.00 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.08 0.55 -0.61 0.03 0.00 -0.01 -0.03 0.03 -0.04 -0.02 0.03 -0.05 -0.01 0.05 -0.01 -0.02 0.02 0.02 0.00 -0.01 -0.00 -0.09 -0.06 0.01 0.04 0.05 -0.01 -0.01 0.04 -0.04 -0.17 -0.13 -0.08 -0.00 -0.02 0.02 -0.00 0.01 -0.02 0.03 -0.03 0.06 0.02 0.00 -0.04 -0.06 -0.08 0.06 0.01 -0.01 -0.01 0.00 0.04 0.00 0.01 -0.01 0.00 -0.03 -0.18 -0.08 -0.03 0.03 0.01 -0.01 -0.03 0.00 0.00 -0.02 0.02 -0.05 -0.09 0.03 0.43 -0.07 -0.14 -0.00 0.01 0.01 -0.22 0.13 0.10 0.19 0.23 -0.01 0.10 0.19 0.07 -0.00 -0.01 -0.00 0.13 -0.05 0.10 0.03 0.04 0.00 0.03 -0.04 0.07 -0.03 -0.02 -0.08 -0.02 0.04 0.00 0.01 0.00 -0.00 -0.04 0.01 -0.01 -0.02 -0.04 -0.01 0.01 -0.08 0.08 0.46 -0.00 -0.14 -0.25 0.16 0.02 -0.07 0.19 -0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 0.03 -0.06 -0.02 -0.00 -0.00 0.00 -0.07 0.06 -0.12 -0.00 -0.01 -0.03 0.03 -0.03 0.02 0.02 0.02 0.01 0.00 0.05 -0.00 -0.05 -0.06 -0.06 0.25 -0.19 0.28 -0.05 -0.04 -0.01 0.07 -0.10 0.00 -0.00 0.04 -0.10 -0.17 0.01 0.05 0.01 -0.01 0.03 0.10 0.09 -0.02 -0.06 0.07 0.11 0.00 0.01 0.04 -0.01 0.01 -0.03 -0.01 0.02 -0.02 -0.11 0.12 -0.02 0.00 -0.01 0.02 0.01 -0.00 0.02 -0.01 0.01 -0.03 0.01 0.02 0.03 0.02 -0.10 -0.06 -0.06 -0.00 -0.13 0.20 -0.19 0.39 0.10 -0.34 0.12 -0.07 0.13 0.04 -0.13 0.15 0.11 0.23 0.03 0.13 0.14 0.04 0.20 0.03 0.00 0.10 -0.01 0.03 -0.03 0.02 -0.03 0.08 0.03 -0.02 0.06 0.00 -0.01 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.06 0.06 -0.01 0.00 -0.02 -0.02 0.15 -0.17 -0.03 0.16 -0.18 -0.01 -0.05 -0.00 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.05 0.09 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.04 -0.14 0.21 -0.02 -0.10 -0.06 -0.00 -0.02 -0.03 -0.01 0.01 -0.03 -0.00 0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.05 -0.18 0.28 0.00 -0.00 0.03 -0.00 0.02 -0.04 -0.00 0.01 -0.02 0.10 -0.48 0.65 0.00 0.02 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.06 0.01 0.04 -0.00 -0.05 -0.03 0.10 -0.01 0.05 0.04 0.03 0.02 0.01 0.06 0.04 -0.14 -0.08 -0.16 -0.04 0.03 -0.04 -0.08 -0.06 -0.08 -0.03 0.02 -0.01 0.00 -0.01 0.03 0.03 0.01 -0.00 0.10 -0.10 0.22 -0.02 -0.02 -0.00 0.00 0.00 -0.03 0.00 0.04 0.04 -0.12 -0.00 -0.20 0.02 0.02 -0.13 0.03 -0.02 0.01 -0.08 -0.07 0.10 0.05 -0.02 0.13 -0.07 0.04 -0.14 0.02 0.06 0.04 -0.08 -0.12 -0.17 -0.18 -0.05 -0.26 -0.01 0.01 -0.09 0.01 0.06 0.01 0.03 -0.02 0.02 0.04 -0.01 0.00 -0.05 -0.00 -0.03 -0.04 0.01 -0.04 0.05 0.10 0.08 -0.09 0.08 -0.42 0.03 -0.21 0.44 0.04 -0.04 0.19 -0.02 0.04 0.04 0.00 -0.09 -0.03 -0.00 0.01 0.00 -0.05 -0.06 -0.01 0.09 0.05 0.01 -0.02 -0.01 -0.12 -0.17 -0.12 -0.01 0.05 0.02 0.08 0.02 0.06 0.06 -0.10 -0.23 -0.08 0.00 0.03 -0.04 -0.17 -0.14 0.03 -0.04 0.01 -0.03 0.01 -0.00 0.03 0.03 0.01 0.01 -0.14 0.02 0.03 -0.03 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.04 0.05 0.10 0.27 0.08 -0.12 0.06 0.06 0.04 -0.01 0.03 0.27 0.17 -0.04 0.04 -0.07 -0.05 0.13 0.10 0.01 0.02 0.10 0.03 0.11 -0.29 -0.00 -0.13 -0.09 -0.29 0.03 -0.03 0.06 -0.03 0.02 -0.06 0.05 -0.01 0.06 0.07 -0.01 0.05 -0.06 0.01 -0.04 -0.03 -0.00 -0.05 0.05 0.08 0.13 -0.02 0.23 0.17 0.26 0.17 -0.08 0.09 -0.07 -0.03 -0.02 0.13 -0.03 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.02 0.00 0.04 0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.04 0.03 -0.15 -0.00 -0.01 -0.00 0.18 0.01 0.20 -0.07 0.00 -0.08 -0.09 -0.04 -0.07 -0.00 -0.01 0.04 0.10 0.04 0.11 0.09 -0.01 0.13 0.00 -0.00 -0.00 -0.00 0.04 -0.02 -0.01 0.00 -0.00 -0.16 -0.00 -0.17 0.03 0.02 0.01 0.01 -0.02 0.01 0.01 0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 0.01 -0.15 0.10 -0.07 -0.08 0.03 -0.18 -0.38 -0.03 -0.42 -0.37 -0.07 -0.40 0.10 0.03 0.11 0.12 -0.03 0.12 -0.00 -0.00 -0.01 -0.03 0.05 -0.08 0.04 -0.00 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.03 0.01 -0.02 0.02 0.03 0.11 -0.15 -0.00 -0.07 -0.04 -0.02 -0.06 -0.01 -0.05 -0.05 0.10 0.19 0.13 0.03 -0.00 0.04 0.06 -0.02 -0.02 -0.03 -0.01 -0.03 0.01 0.00 0.01 0.01 -0.00 0.02 0.01 -0.08 0.22 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.03 -0.03 -0.04 -0.02 0.15 -0.10 -0.03 -0.00 -0.02 0.02 0.01 0.03 0.11 0.06 0.04 0.05 -0.08 0.07 0.03 0.09 -0.09 -0.02 -0.09 -0.03 0.01 0.23 0.11 0.14 0.12 0.28 0.03 -0.02 0.08 -0.01 -0.04 -0.00 0.06 0.02 0.08 0.06 0.01 0.09 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.04 -0.07 -0.13 -0.18 0.26 -0.51 0.17 -0.03 0.23 -0.05 -0.01 -0.15 0.01 -0.11 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.02 0.08 0.07 -0.02 0.11 0.01 -0.01 -0.04 -0.00 -0.01 -0.01 -0.10 0.19 -0.06 0.01 0.00 -0.01 0.03 -0.10 -0.07 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.04 -0.02 0.03 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.04 -0.01 0.00 -0.03 0.06 0.04 -0.02 -0.01 -0.10 0.00 -0.00 -0.00 -0.03 0.06 0.04 0.00 -0.05 -0.12 0.08 0.04 0.05 -0.01 -0.03 -0.01 -0.07 0.14 -0.11 -0.10 0.18 -0.06 0.00 -0.01 0.04 -0.02 -0.03 -0.04 -0.02 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 0.02 0.01 0.02 0.01 0.05 -0.10 0.24 -0.15 0.58 -0.08 0.01 -0.04 0.12 -0.28 0.48 -0.03 -0.05 -0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.12 0.22 0.02 -0.00 0.00 -0.00 0.02 -0.02 0.00 0.09 0.05 -0.14 -0.10 -0.12 0.06 0.00 -0.00 0.00 0.13 0.02 -0.19 -0.11 -0.19 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.12 0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.18 0.27 0.03 -0.15 0.25 0.02 0.27 0.14 0.19 0.06 -0.00 0.28 0.39 -0.18 0.11 0.23 -0.27 0.15 0.00 0.00 0.00 0.01 -0.01 0.04 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.05 -0.05 -0.01 -0.05 0.01 -0.00 0.00 0.04 0.01 0.05 -0.06 -0.01 -0.06 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.04 -0.03 -0.02 -0.05 -0.27 -0.04 -0.31 0.31 0.04 0.39 -0.30 -0.05 -0.36 0.37 0.06 0.44 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.07 -0.01 -0.09 -0.02 -0.03 -0.00 0.07 0.01 0.08 -0.10 -0.02 -0.03 -0.03 0.00 -0.05 0.02 -0.01 0.02 -0.10 -0.00 -0.02 -0.01 0.02 -0.06 0.00 -0.00 -0.00 0.02 -0.03 -0.03 -0.01 0.03 -0.01 0.06 -0.01 0.04 0.04 -0.03 -0.02 -0.02 0.06 0.01 -0.04 -0.04 0.01 -0.00 -0.00 -0.00 0.03 -0.01 0.02 0.00 0.02 0.00 -0.08 0.04 0.17 -0.10 -0.17 -0.26 0.23 0.03 0.37 0.18 0.01 0.20 0.30 0.15 0.47 0.23 0.08 0.27 0.00 -0.00 -0.01 0.02 -0.06 0.11 0.05 0.03 -0.03 0.08 0.02 0.14 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.12 -0.02 -0.07 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 0.06 -0.01 0.02 0.04 -0.05 -0.03 -0.00 -0.04 -0.01 -0.04 0.04 0.01 0.01 0.02 -0.00 0.03 0.07 -0.04 0.10 0.04 0.00 0.01 0.02 -0.01 0.04 0.00 0.00 -0.00 0.04 -0.05 -0.07 -0.03 0.07 -0.07 -0.03 0.00 -0.02 0.08 -0.07 -0.03 -0.06 0.14 -0.02 -0.07 -0.08 0.03 -0.00 -0.01 -0.00 0.09 -0.04 0.09 0.05 0.02 0.05 0.05 -0.02 -0.01 0.03 0.05 0.08 -0.08 -0.01 -0.12 -0.13 -0.01 -0.14 -0.11 -0.05 -0.17 -0.17 -0.06 -0.21 -0.00 -0.02 0.01 0.12 -0.19 0.44 0.09 0.07 -0.10 0.25 -0.05 0.57 0.00 -0.00 -0.01 0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.06 0.04 0.07 -0.11 -0.02 0.02 0.04 -0.00 -0.01 0.01 0.14 -0.15 0.02 -0.05 -0.06 0.01 0.03 0.19 0.05 0.04 0.00 0.04 -0.01 -0.00 -0.02 -0.01 0.01 -0.03 0.04 -0.02 0.13 -0.02 -0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.02 -0.03 -0.07 0.07 0.01 -0.03 -0.03 -0.08 0.02 -0.01 0.02 -0.08 0.05 0.07 0.00 -0.11 -0.11 0.08 0.06 0.02 0.01 0.04 0.01 -0.10 0.02 0.05 0.13 -0.31 0.15 -0.00 -0.02 -0.26 0.10 0.08 0.16 0.06 0.00 0.05 0.08 0.03 0.07 0.09 0.01 0.12 0.10 0.06 0.16 -0.01 -0.14 0.17 0.13 -0.09 0.30 -0.16 -0.02 -0.05 0.06 -0.31 0.39 0.05 0.04 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 0.02 -0.03 0.02 -0.02 0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.05 0.06 -0.15 -0.01 0.01 -0.02 0.02 -0.02 0.06 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.15 -0.01 0.01 -0.02 0.30 -0.31 0.85 0.04 -0.04 0.11 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.04 0.00 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.03 0.04 -0.02 0.02 -0.00 0.01 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.11 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.03 0.00 -0.01 -0.03 -0.02 0.04 -0.02 -0.01 0.01 0.05 -0.02 -0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.13 -0.57 0.73 -0.00 0.00 -0.01 -0.06 0.07 -0.18 -0.01 0.02 -0.05 0.02 -0.12 0.14 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.04 0.02 0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 -0.00 -0.00 0.03 -0.02 -0.06 0.15 0.12 -0.06 0.03 0.06 0.04 -0.04 0.00 -0.07 -0.01 -0.01 0.04 -0.01 -0.03 0.04 0.01 0.00 0.02 0.00 0.02 0.02 0.02 -0.04 0.03 -0.02 -0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.01 0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 0.02 0.01 -0.15 0.10 -0.04 0.00 -0.20 0.05 -0.08 0.12 0.59 -0.26 -0.29 -0.45 -0.07 -0.00 0.01 -0.06 -0.06 -0.02 -0.13 0.04 -0.14 -0.11 -0.10 -0.21 -0.02 0.04 -0.04 0.01 -0.01 0.02 -0.02 -0.02 0.03 0.01 -0.05 0.05 0.02 0.02 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 0.00 -0.02 0.03 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.11 -0.14 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.12 -0.16 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.12 -0.58 0.76 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.14 0.06 0.02 0.03 0.09 -0.04 -0.06 -0.13 -0.08 0.27 0.17 0.09 -0.06 -0.08 0.15 0.04 0.03 -0.01 -0.05 0.00 -0.09 -0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.03 0.03 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 -0.08 0.12 0.11 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.05 0.02 0.03 0.00 -0.06 -0.03 0.02 0.02 0.00 0.10 -0.19 -0.17 0.29 -0.36 0.07 0.06 0.36 -0.03 -0.04 0.07 0.13 -0.04 -0.09 -0.10 0.02 0.00 0.05 0.04 -0.01 0.06 -0.05 0.01 -0.06 -0.05 -0.03 -0.09 -0.28 -0.09 -0.07 -0.01 -0.00 -0.02 -0.07 -0.01 0.01 -0.02 -0.09 0.03 -0.11 -0.30 -0.19 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 0.02 -0.02 0.02 0.10 -0.04 0.10 0.02 0.00 -0.12 -0.08 -0.04 -0.07 -0.06 0.19 0.03 0.02 -0.01 -0.03 -0.02 -0.12 0.00 0.00 -0.00 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 0.03 0.04 0.00 0.02 0.01 0.02 0.02 -0.00 0.03 0.08 -0.04 -0.04 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.05 0.01 0.02 -0.00 -0.06 -0.03 0.02 0.01 0.00 -0.06 0.07 0.05 0.43 -0.42 0.12 0.02 0.45 -0.14 -0.05 0.07 0.08 -0.03 -0.07 -0.07 0.10 0.02 0.15 0.14 0.01 0.18 -0.12 -0.00 -0.14 -0.13 -0.04 -0.18 0.18 0.09 0.02 -0.02 0.00 -0.05 -0.06 -0.01 0.01 -0.01 -0.10 0.04 -0.03 0.06 0.09 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.02 0.01 0.00 0.02 0.01 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.02 0.03 0.00 0.04 -0.05 -0.01 -0.07 -0.05 -0.01 -0.07 -0.01 -0.01 0.00 0.05 0.01 0.06 0.05 0.02 0.06 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.09 0.10 -0.02 -0.00 -0.10 0.03 -0.02 0.00 -0.09 0.01 0.04 0.03 0.31 0.06 0.37 0.34 0.05 0.40 -0.27 -0.05 -0.32 -0.29 -0.03 -0.33 -0.03 -0.01 -0.00 0.03 -0.03 0.10 0.02 -0.00 0.01 -0.03 0.05 -0.10 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 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.04 -0.11 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 -0.05 0.10 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.03 0.02 0.01 0.02 0.01 -0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.05 -0.01 -0.06 -0.04 -0.00 -0.05 0.04 0.01 0.05 0.03 0.00 0.03 0.01 0.01 -0.00 0.22 -0.21 0.62 0.03 -0.03 0.10 -0.21 0.21 -0.61 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 -0.06 -0.01 -0.07 0.06 0.01 0.07 0.00 -0.00 0.00 0.06 0.01 0.07 -0.05 -0.01 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.34 0.06 0.42 -0.32 -0.03 -0.39 -0.30 -0.04 -0.36 0.28 0.04 0.32 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.11 -0.04 -0.02 -0.04 -0.02 -0.01 0.44 -0.09 -0.14 -0.07 0.05 0.05 -0.01 0.07 -0.00 -0.01 -0.01 0.00 0.12 0.04 0.07 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.31 -0.04 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.01 -0.01 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.06 0.09 0.06 -0.06 0.03 -0.08 0.10 0.15 0.15 0.01 -0.02 -0.03 -0.01 0.03 0.01 0.02 0.01 -0.01 0.01 -0.01 0.03 -0.00 -0.03 0.01 0.00 0.01 -0.02 -0.46 -0.21 -0.07 0.02 -0.03 0.03 0.02 -0.01 -0.01 -0.02 0.02 -0.00 -0.51 -0.13 -0.03 0.00 0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.04 -0.01 0.14 0.22 -0.15 -0.21 -0.08 0.19 0.00 0.00 0.00 -0.12 -0.07 0.12 0.10 0.12 -0.10 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.17 -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 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.03 0.01 -0.05 0.06 -0.02 0.34 0.10 -0.28 -0.20 -0.34 0.21 -0.11 -0.35 0.12 0.29 -0.01 -0.25 0.03 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.01 -0.03 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.02 0.01 -0.04 -0.01 0.01 -0.02 -0.03 0.01 0.02 0.02 0.00 -0.00 -0.11 -0.03 0.02 -0.00 -0.00 0.00 0.21 0.07 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.02 0.01 -0.12 0.26 0.13 0.16 -0.11 -0.10 0.00 -0.00 -0.00 0.11 -0.09 -0.07 -0.08 0.11 0.07 -0.09 -0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.29 -0.22 -0.11 0.21 -0.20 -0.02 0.02 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 0.00 0.12 0.10 0.05 0.10 -0.33 -0.11 -0.02 -0.42 -0.14 -0.34 0.05 0.12 0.01 0.00 -0.01 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.03 -0.00 -0.05 -0.13 -0.04 -0.04 -0.03 0.01 0.02 0.03 0.00 -0.00 -0.17 -0.01 -0.01 -0.02 -0.01 0.00 0.33 0.05 0.15 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.04 -0.01 0.03 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.07 0.02 0.01 0.07 -0.16 -0.09 -0.10 0.05 0.04 0.00 -0.01 -0.00 -0.04 0.05 0.03 0.05 -0.05 -0.03 0.04 0.05 0.00 -0.01 -0.01 -0.01 -0.08 -0.37 -0.36 -0.17 0.25 -0.28 0.02 -0.03 -0.05 -0.05 0.08 -0.01 -0.02 0.01 0.01 0.02 0.03 0.00 0.01 0.02 -0.01 -0.05 0.02 0.03 0.18 0.15 0.08 -0.03 0.17 0.12 0.07 0.30 0.10 0.21 -0.01 -0.07 0.01 0.00 -0.01 -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 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 -0.02 -0.01 0.02 -0.09 -0.00 0.07 -0.06 -0.04 0.00 -0.00 0.00 -0.10 -0.05 0.09 0.07 0.10 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.29 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 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.23 -0.25 -0.15 0.09 -0.39 -0.04 -0.08 -0.50 0.14 0.38 -0.08 -0.30 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 -0.02 -0.13 -0.02 0.03 0.00 -0.00 -0.00 0.04 -0.08 -0.04 -0.04 0.12 0.06 0.25 0.17 -0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.31 -0.47 -0.04 -0.17 -0.63 -0.17 -0.22 0.11 0.10 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 -0.02 -0.01 0.01 0.01 0.00 0.01 0.03 0.04 -0.04 0.01 -0.08 0.00 -0.06 0.04 0.04 -0.00 -0.00 0.00 -0.05 0.04 0.04 0.01 -0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.12 0.12 -0.09 0.14 -0.15 0.12 0.29 -0.28 -0.21 -0.09 0.41 0.03 -0.10 0.48 0.01 0.32 -0.30 -0.24 0.00 -0.00 -0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.14 -0.02 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.06 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 0.18 -0.07 -0.08 0.01 0.02 0.02 0.03 0.05 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.27 0.51 0.36 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.66 0.11 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -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 0.01 0.09 0.03 -0.05 -0.04 0.00 -0.00 -0.00 0.00 -0.06 0.04 0.04 0.06 0.03 -0.01 -0.02 -0.05 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.02 -0.02 0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.24 -0.54 -0.10 -0.10 -0.03 0.02 0.72 0.19 -0.18 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.02 -0.04 0.04 0.03 -0.01 -0.03 0.01 0.05 -0.02 0.02 0.02 0.00 -0.01 0.02 0.00 0.02 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.06 -0.05 -0.02 -0.06 0.40 -0.43 0.17 -0.39 0.50 -0.22 0.13 -0.08 -0.09 0.00 0.31 -0.02 -0.01 0.05 0.01 0.08 -0.05 -0.06 -0.04 -0.03 -0.02 0.01 0.00 -0.00 -0.02 -0.04 -0.01 -0.06 -0.02 0.01 0.03 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.13 0.06 0.04 0.03 -0.01 0.01 0.06 0.00 -0.01 0.02 -0.05 -0.04 0.01 -0.04 -0.04 -0.00 0.00 -0.00 -0.06 0.03 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.04 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.11 0.03 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.03 -0.02 -0.01 -0.25 -0.14 -0.33 0.37 0.10 0.54 0.09 -0.10 0.05 -0.08 0.10 -0.05 0.01 -0.00 -0.01 -0.00 0.08 -0.00 0.00 -0.02 0.00 0.03 -0.02 -0.02 0.31 0.26 0.16 0.01 0.04 0.01 0.02 0.04 0.00 0.06 0.03 -0.01 -0.25 -0.11 -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 0.01 0.00 0.00 0.00 -0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 -0.01 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.01 0.03 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 0.01 -0.01 -0.00 -0.02 -0.05 0.05 -0.00 0.04 -0.04 0.04 -0.38 0.26 0.28 -0.04 0.51 -0.02 0.04 -0.47 0.03 0.32 -0.22 -0.24 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.01 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 0.05 -0.11 -0.07 0.00 -0.01 0.01 -0.15 0.29 0.12 -0.03 0.05 0.01 -0.03 0.06 0.02 0.01 0.01 -0.00 0.08 -0.03 -0.07 0.01 -0.12 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -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 0.28 -0.37 0.05 0.16 -0.28 -0.01 0.23 -0.10 -0.16 -0.00 -0.32 0.05 0.13 -0.38 -0.05 0.22 -0.27 -0.14 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.15 0.11 0.00 -0.00 -0.00 0.02 -0.07 -0.06 -0.12 0.03 0.05 -0.03 -0.09 -0.06 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 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.11 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 -0.01 -0.01 -0.10 -0.10 -0.12 0.04 -0.03 0.02 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 -0.33 -0.54 -0.36 0.00 0.02 0.01 0.01 0.02 0.00 0.01 0.01 -0.00 0.55 0.20 0.06 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.04 0.03 0.04 -0.12 -0.07 -0.02 0.02 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.06 -0.02 0.02 -0.01 -0.02 -0.09 0.09 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.21 0.21 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.03 0.01 -0.00 0.13 0.09 -0.01 0.04 0.04 0.00 0.00 0.00 -0.00 -0.12 -0.04 0.03 -0.01 -0.09 -0.03 -0.05 0.01 0.02 0.00 -0.01 -0.01 -0.03 0.07 0.01 0.04 -0.05 0.09 -0.01 -0.01 0.04 0.14 -0.09 0.11 -0.05 0.03 0.04 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.08 0.06 0.03 0.04 0.04 -0.01 -0.38 -0.64 -0.10 -0.35 -0.18 0.05 -0.08 -0.05 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.01 0.01 -0.01 -0.03 -0.02 0.03 0.01 0.00 -0.00 0.02 0.02 0.04 -0.05 0.02 0.00 0.02 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.04 -0.13 -0.06 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.04 0.04 -0.00 -0.02 0.03 0.02 -0.01 -0.00 0.00 -0.01 0.03 0.02 -0.04 0.01 0.02 -0.02 -0.01 0.00 -0.02 0.03 0.03 -0.01 -0.04 -0.05 0.04 0.05 0.07 -0.18 0.23 -0.19 -0.20 0.14 -0.15 0.03 -0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.00 -0.02 -0.01 -0.00 0.16 0.53 0.13 -0.23 -0.50 -0.10 0.22 0.08 -0.05 0.16 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 -0.01 -0.01 -0.07 -0.06 0.00 0.00 -0.00 -0.03 -0.08 -0.06 0.07 0.02 0.00 -0.01 0.04 0.03 -0.07 0.08 -0.04 -0.01 0.00 0.00 0.05 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.09 0.07 -0.04 -0.06 -0.11 0.14 0.13 0.22 0.31 -0.38 0.31 0.33 -0.23 0.24 -0.04 0.03 0.05 0.01 -0.01 0.02 -0.02 0.06 0.01 -0.01 0.02 0.01 -0.00 0.01 0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.02 0.01 -0.00 0.40 0.29 0.16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.02 -0.05 -0.03 -0.01 -0.03 0.00 -0.02 -0.07 -0.05 0.06 0.00 -0.01 0.00 0.03 0.00 0.06 -0.07 0.03 -0.02 -0.01 0.01 -0.04 0.01 0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.03 0.12 0.05 0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.04 -0.02 -0.01 -0.00 0.01 -0.01 -0.05 -0.01 0.05 -0.01 -0.02 -0.01 0.03 0.01 -0.05 0.07 0.06 -0.01 -0.01 -0.05 0.12 0.07 0.21 -0.29 0.35 -0.29 -0.29 0.21 -0.21 0.03 -0.02 -0.04 -0.01 0.00 -0.02 0.01 -0.05 -0.01 0.01 -0.02 -0.01 0.03 0.04 0.03 -0.10 -0.33 -0.09 0.10 0.23 0.05 -0.16 -0.06 0.03 0.32 0.23 0.13 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.05 -0.02 -0.01 -0.00 -0.02 -0.02 0.02 0.00 -0.00 -0.01 0.02 -0.02 0.02 -0.02 0.01 -0.00 -0.05 0.04 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.25 -0.07 -0.12 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.24 0.00 0.09 0.07 0.23 0.06 -0.01 -0.00 0.00 0.02 0.18 0.06 -0.18 -0.05 0.04 0.18 -0.22 -0.14 -0.01 0.02 0.02 0.02 0.02 0.02 0.03 0.01 0.07 -0.11 0.13 -0.09 -0.07 0.06 -0.05 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.02 0.01 -0.15 -0.34 -0.07 0.11 0.45 0.11 -0.37 -0.10 0.10 0.09 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 -0.02 0.01 -0.00 -0.00 -0.00 0.05 0.06 -0.05 -0.11 0.06 0.08 0.00 -0.15 0.02 0.00 0.00 -0.00 -0.01 -0.10 0.02 -0.08 0.02 0.07 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.14 -0.16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.07 -0.07 -0.04 -0.12 0.15 -0.07 0.35 -0.25 -0.24 -0.06 0.45 -0.01 0.01 -0.41 0.05 -0.31 0.16 0.23 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.11 -0.12 -0.01 -0.02 0.01 -0.05 0.07 0.07 -0.09 0.13 0.11 -0.02 0.06 0.04 0.00 -0.00 0.00 -0.04 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.09 -0.08 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.04 -0.04 -0.10 -0.27 -0.39 0.33 0.23 0.56 -0.03 0.03 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.01 0.01 0.01 -0.10 -0.28 -0.20 -0.02 -0.05 -0.01 -0.01 0.00 0.00 -0.05 -0.02 0.01 -0.13 -0.13 -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 -0.01 -0.03 0.03 -0.00 0.00 -0.00 0.09 0.09 -0.09 -0.03 0.03 0.02 0.01 -0.04 0.00 0.00 0.00 -0.00 0.02 -0.12 0.00 -0.08 0.06 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 0.01 -0.00 0.00 0.01 0.00 0.02 0.14 -0.12 -0.09 -0.23 0.26 -0.12 -0.25 0.18 0.18 0.03 -0.38 0.01 -0.03 0.48 -0.04 0.36 -0.24 -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 -0.11 -0.00 0.05 0.00 0.02 -0.01 -0.08 -0.10 -0.06 -0.02 0.10 0.08 -0.03 -0.02 -0.06 -0.00 0.00 0.00 0.04 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.15 -0.13 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.14 0.10 0.06 0.36 0.30 0.56 0.03 0.02 0.01 0.00 -0.00 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.41 0.22 0.11 0.02 0.05 0.01 0.01 -0.00 -0.01 0.07 0.02 -0.02 -0.29 -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 0.05 -0.02 0.00 0.00 0.01 -0.02 0.02 0.05 0.03 0.01 -0.03 -0.02 -0.11 -0.02 -0.11 -0.00 0.00 -0.00 0.03 0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 0.04 -0.04 -0.03 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.00 0.04 0.01 -0.01 -0.03 -0.02 0.00 -0.01 0.03 0.02 -0.06 -0.05 -0.03 0.58 0.06 0.46 0.24 0.03 0.52 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.12 -0.07 -0.03 0.03 0.02 -0.00 0.01 -0.06 -0.03 0.16 0.03 -0.04 0.11 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.04 0.01 0.04 0.00 -0.00 -0.00 -0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.11 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.14 -0.15 -0.00 0.13 0.04 -0.03 0.00 0.00 -0.00 0.16 0.09 -0.02 -0.13 -0.13 -0.00 -0.07 0.12 0.07 0.01 0.01 0.01 -0.22 -0.04 -0.21 -0.08 -0.03 -0.16 -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 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 0.06 -0.19 -0.09 -0.04 -0.44 -0.15 0.62 0.04 -0.19 -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 0.03 0.00 -0.05 0.00 -0.00 0.00 -0.11 -0.07 0.09 -0.05 0.14 0.02 0.09 -0.11 -0.06 -0.00 0.00 0.00 0.09 -0.10 -0.06 -0.04 0.14 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.07 0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.23 0.15 0.24 0.24 -0.01 0.13 0.34 -0.11 -0.27 0.05 0.44 -0.10 0.06 0.33 -0.10 0.28 -0.06 -0.23 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.05 0.00 -0.00 0.00 0.01 0.02 -0.02 0.01 -0.02 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.34 0.08 0.57 0.26 0.61 0.27 -0.05 0.01 0.04 -0.00 -0.11 0.02 -0.01 -0.04 0.01 -0.03 -0.01 0.03 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.02 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 -0.04 -0.06 -0.02 -0.00 -0.01 0.00 0.03 0.04 0.02 -0.00 0.02 0.01 0.02 -0.06 -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 0.04 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.39 0.48 0.32 0.22 0.61 -0.23 -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 -0.02 -0.07 -0.06 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.12 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 0.25 0.15 0.07 -0.00 -0.02 0.01 -0.09 -0.07 -0.04 0.03 -0.04 -0.04 -0.08 -0.11 -0.03 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.19 -0.06 -0.02 0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 -0.00 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.06 0.06 0.03 -0.37 0.02 -0.11 0.35 0.60 0.15 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.24 0.18 -0.03 -0.07 -0.02 -0.03 -0.07 -0.01 -0.05 -0.02 0.01 -0.24 -0.06 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.03 0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.04 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 -0.07 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 0.10 -0.06 -0.06 0.04 0.14 0.04 0.00 0.00 -0.00 0.04 0.16 0.05 0.10 -0.02 -0.04 -0.08 -0.10 -0.01 -0.00 -0.00 -0.00 0.11 0.00 0.07 -0.02 -0.06 0.01 -0.02 -0.00 0.05 0.02 0.04 0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.23 -0.52 -0.10 -0.23 -0.48 -0.10 -0.42 -0.16 0.08 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 -0.01 0.03 0.01 0.00 0.00 -0.00 0.06 -0.11 -0.04 -0.08 -0.01 0.07 0.03 0.09 -0.04 -0.00 -0.00 0.00 0.01 0.17 -0.03 -0.13 0.05 0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.11 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.03 0.01 0.29 -0.28 -0.20 0.09 -0.42 -0.02 0.08 -0.49 0.01 0.34 -0.28 -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 -0.02 -0.09 -0.06 -0.00 -0.00 0.00 -0.12 -0.07 -0.04 -0.08 -0.14 -0.10 -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 0.11 0.23 0.16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.23 0.14 0.07 -0.02 0.11 0.11 0.09 0.17 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 -0.39 -0.36 -0.22 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.58 -0.18 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.21 -0.24 -0.16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.22 0.06 0.10 -0.07 0.21 0.10 0.00 0.00 -0.00 0.09 -0.20 -0.10 0.29 -0.08 -0.13 -0.27 0.27 0.19 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -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 -0.27 -0.25 0.01 0.24 0.11 -0.04 -0.35 -0.27 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 -0.02 -0.03 0.02 -0.00 0.00 -0.00 0.23 0.19 -0.22 -0.19 -0.02 0.16 -0.09 -0.21 0.10 0.01 0.01 -0.00 0.10 0.19 -0.11 0.19 0.03 -0.16 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.23 -0.18 0.22 0.01 0.01 0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.11 0.00 -0.09 0.23 0.00 0.16 -0.27 -0.09 -0.14 0.28 0.08 0.15 -0.24 -0.09 -0.14 0.28 0.07 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.02 -0.01 -0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.02 0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.16 -0.15 0.01 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.24 0.14 -0.04 0.20 0.30 0.04 -0.01 -0.01 0.01 -0.15 -0.27 -0.04 -0.28 -0.17 0.03 0.09 0.13 0.02 -0.00 -0.00 -0.00 0.03 -0.00 0.02 0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.06 -0.44 -0.13 0.09 0.35 0.10 0.37 -0.02 -0.13 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 0.00 0.01 -0.00 0.11 -0.21 -0.06 -0.21 0.22 0.14 -0.08 0.31 0.02 -0.00 -0.00 -0.00 0.09 -0.25 -0.04 0.15 -0.19 -0.10 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 0.10 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 -0.02 -0.01 -0.01 0.01 0.35 -0.16 -0.27 -0.01 -0.44 0.07 0.05 0.26 -0.08 -0.21 0.05 0.17 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 -0.16 -0.46 0.32 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.04 0.04 0.00 0.01 -0.01 0.05 0.51 -0.45 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.09 0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.02 0.03 0.01 0.03 0.04 0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.30 -0.06 0.21 -0.03 -0.08 0.01 0.04 -0.05 0.10 0.05 0.00 0.03 -0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.03 -0.02 0.01 0.05 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 -0.02 -0.05 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.03 -0.02 0.01 0.01 0.56 0.60 0.19 -0.34 -0.08 0.40 -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 0.01 -0.06 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.33 0.53 -0.47 -0.51 0.24 0.26 -0.03 -0.03 -0.01 0.02 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 -0.07 -0.01 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.25 0.42 -0.37 0.64 -0.32 -0.32 -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 -0.01 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 0.07 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.34 -0.37 -0.13 -0.53 -0.11 0.66 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.07 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 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 0.30 0.83 -0.37 -0.00 -0.00 0.00 -0.20 -0.01 0.17 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.00 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 0.02 -0.00 -0.00 0.00 -0.00 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 -0.01 0.00 0.01 -0.01 -0.02 0.01 -0.54 -0.02 0.45 -0.03 -0.00 0.02 0.21 0.60 -0.27 0.00 -0.00 -0.00 -0.08 0.02 0.03 -0.00 0.00 0.00 0.01 -0.04 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.07 0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.00 0.04 -0.00 -0.00 0.00 0.03 0.07 -0.03 -0.00 0.00 0.00 0.75 -0.22 -0.34 0.03 -0.01 -0.01 -0.07 0.46 0.19 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.00 0.05 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 0.23 -0.10 0.04 0.00 -0.03 0.73 0.02 -0.61 0.03 0.09 -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 -0.05 0.00 0.04 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.06 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.04 0.02 0.54 0.02 -0.45 -0.08 -0.00 0.06 0.21 0.61 -0.27 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.07 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.02 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.43 0.12 0.19 -0.18 0.05 0.08 -0.11 0.77 0.32 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.02 0.03 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 -0.11 0.03 0.05 0.85 -0.26 -0.39 -0.02 0.15 0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 0.03 -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 -0.12 0.05 0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.37 0.69 0.59 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.03 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 0.01 -0.01 -0.01 -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 0.80 -0.38 -0.43 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.10 0.09 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 31.97207 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 409.99265 0.99994 0.00709 0.00774 -0.00706 0.99997 -0.00372 -0.00776 0.00367 0.99996 asymmetric 1 0.01045 0.00511 0.00450 0.21773 0.10652 0.09370 712548.1 23.17 27.45 50.77 55.14 70.12 73.14 104.44 120.78 141.98 148.59 184.22 218.01 241.64 256.52 291.26 367.32 383.19 386.83 435.12 475.83 484.41 514.92 545.34 567.79 571.17 601.32 609.24 659.14 680.33 709.16 740.22 811.85 831.54 916.20 927.52 936.01 949.19 972.81 989.26 1014.23 1037.65 1057.66 1073.08 1168.48 1182.00 1199.06 1211.15 1218.37 1239.48 1265.74 1267.56 1279.02 1302.18 1360.79 1381.41 1391.39 1397.27 1416.69 1473.93 1478.65 1522.64 1547.42 1572.58 1595.68 1633.44 1646.42 1679.90 1708.26 1721.90 1736.99 1758.25 1771.55 1792.36 1842.62 1844.48 1849.79 1864.08 1899.74 1921.38 1931.81 1978.76 2016.90 2029.65 2060.75 2093.28 2113.88 2126.71 2145.05 2183.23 2204.32 2278.73 2320.16 2324.76 2343.64 2433.16 4417.99 4428.37 4499.85 4505.83 4563.35 4592.80 4595.24 4602.43 4612.14 4616.15 4618.91 4674.30 4689.30 0.271395 0.293831 0.294775 0.215461 -2653.537349 -2653.514914 -2653.513969 -2653.593284 184.382 83.599 166.931 0.000 0.000 0.000 0.889 2.981 43.924 0.889 2.981 36.246 182.604 77.637 86.761 1 0.593 1.986 7.064 2 0.593 1.986 6.728 3 0.594 1.982 5.507 4 0.594 1.982 5.344 5 0.595 1.978 4.868 6 0.595 1.977 4.785 7 0.599 1.967 4.082 8 0.601 1.960 3.796 9 0.604 1.950 3.480 10 0.605 1.947 3.391 11 0.611 1.925 2.975 12 0.619 1.901 2.653 13 0.625 1.882 2.458 14 0.629 1.869 2.346 15 0.639 1.836 2.111 16 0.666 1.754 1.694 17 0.672 1.735 1.620 18 0.673 1.730 1.604 19 0.694 1.669 1.403 20 0.713 1.614 1.257 21 0.717 1.602 1.228 22 0.733 1.559 1.131 23 0.749 1.515 1.043 24 0.762 1.482 0.983 25 0.763 1.477 0.974 26 0.781 1.431 0.899 27 0.786 1.419 0.880 28 0.816 1.343 0.772 29 0.830 1.310 0.730 30 0.849 1.266 0.676 31 0.870 1.218 0.623 32 0.920 1.109 0.515 33 0.934 1.079 0.489 0.785280e-99 -99.104975 -228.197639 0.534640e+26 25.728061 59.241050 0.880081e+10 9.944523 22.898110 0.100000e+01 0.000000 0.000000 0.326301e+09 8.513618 19.603330 0.186175e+08 7.269921 16.739611 8 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087445 7.632E-10 4.164E-6 0.2713952 0.2938309 -2653.5149136 -2653.5139694 -2653.5932838 -5.6135144,5.703351,-0.0898367,-0.88871,-0.3927644,4.2625007 C01 [X(C17H13Cl3N4S1)] -0.7872297 1.2418449 1.5607389 -0.1164031 0.0581595 0.0747763 0.056434 -0.2786099 -0.360063 0.1067804 -0.3345769 -0.7853985 -0.1740215 -0.0812819 -0.2050248 -0.1176419 -0.341516 -0.3959207 -0.2731408 -0.3953574 -0.9131957 -0.7218953 0.551469 0.0768486 0.5066014 -0.5334562 -0.082878 0.0743654 -0.0891201 -0.1497738 -0.9126061 0.3677826 -0.1021968 0.2931401 -0.3488316 -0.1343891 0.0848025 -0.1408338 -0.2013811 -0.4280868 -0.0305635 0.2423337 0.1019343 -0.2434982 -0.1319138 0.4941708 -0.1310697 -0.471127 -1.5807799 0.7392137 -0.0135738 1.2642326 -1.8000777 -0.0020093 0.0611358 -0.0396196 -0.3631545 -0.7094982 0.1035307 0.0841888 0.1363855 -0.3145512 0.0335566 -0.2298833 0.0321921 -0.1203758 -0.6895638 0.0556559 0.0339563 0.1192192 -0.3925486 -0.0671809 0.1868924 -0.0045024 -0.8553077 0.2404715 -0.1058795 -0.2368761 -0.0032504 0.2753429 0.0922282 -0.3513603 -0.0247329 0.5435308 0.4652358 0.2510208 0.1669759 0.3048722 0.1956749 0.1063597 0.0565586 0.1135632 0.2310568 1.5984972 -0.6307694 -0.1047617 -1.2676444 1.5049453 -0.0735425 -0.1737895 0.004287 0.0167696 -0.1351272 -0.0031696 0.1033897 -0.0249023 0.0008294 0.1397683 0.2060135 0.0896969 0.0519837 -0.0933389 -0.0117898 0.0491084 -0.1024556 0.0691873 -0.003226 0.0347334 0.0297065 -0.0211567 -0.1007025 -0.0732232 0.0674728 -0.0392748 -0.0240773 0.0252418 0.0337487 -0.0457826 0.0152307 1.1012273 -0.8209617 0.0442777 -0.8189449 0.8540256 -0.197537 -0.1020455 -0.0380409 -0.1263635 -0.1306733 -0.0546153 0.0039526 -0.076985 -0.1988957 -0.1650024 -0.0116999 -0.1802508 -0.234805 -0.1466739 -0.0439 -0.0581862 -0.0604669 -0.0432255 -0.0611205 -0.1054666 -0.0285175 -0.3408655 0.6178416 -0.0815839 -0.3725499 -0.2738537 0.1379246 0.1540328 -0.2937228 0.1162782 0.4210385 -0.0863892 0.0547527 -0.012137 0.0479301 0.0250983 0.5095259 -0.231838 0.5948963 1.0865375 -0.2334939 0.0693507 -0.095917 0.1110686 -0.2061346 0.1281642 0.2141786 -0.0827661 0.0343415 0.0820431 0.0687713 0.3195422 0.1078898 0.4369395 0.5696171 0.3601735 0.5456701 1.1986862 -0.1954054 0.0879444 0.02673 0.115273 -0.2141751 -0.0622249 0.0636384 -0.0641817 -0.1912317 -0.1336875 0.0408615 0.0833629 0.0705335 -0.1951741 -0.0284765 0.0328154 0.0114418 0.0204918 0.8574365 -0.7517428 -0.1025576 -0.7369765 0.5693629 0.1136357 -0.1190209 0.138599 0.0388328 0.4624098 -0.1734648 0.1790187 -0.127603 0.0681812 0.0163224 0.1795024 0.015837 0.4674086 0.0461519 0.0663104 0.0912383 0.0991532 -0.024761 -0.0281419 0.0625855 0.065842 0.0524886 -0.0086171 -0.0258172 -0.0099936 0.0337624 0.1401436 0.0380522 0.0454653 0.010052 0.0371012 -0.0654955 0.0257473 0.0182236 -0.0297846 0.0310131 -0.093783 -0.0264756 -0.0601244 0.0360525 0.0360531 -0.0459565 -0.0613145 -0.0919242 -0.0228596 0.0687163 -0.0722825 0.0184808 0.0150697 0.1578966 0.0364183 -0.0096607 0.0592544 -0.0602583 -0.0486813 -0.0039236 -0.0559721 0.0910009 0.1255093 0.060114 -0.0808359 0.0654642 0.0735992 0.0343097 -0.0740334 0.047524 0.0144215 0.1371805 0.0455959 -0.0692724 0.0433814 0.0992816 0.0384924 -0.0900056 0.0452463 0.0309473 0.1668338 0.0494167 -0.0049565 0.0421091 -0.0153271 -0.0358057 -0.0213155 -0.0499862 0.1111722 0.144343 0.0274331 -0.0188467 0.0403163 0.1975351 -0.0040637 -0.0005168 -0.0155157 0.069079 0.0805658 0.0544591 -0.0587694 0.0545796 0.1438486 -0.0003183 -0.0666927 -0.0054726 0.0423347 0.1001087 0.0490485 -0.0501663 0.0341036 0.1526595 0.0007436 -0.0475387 -0.0069386 0.082617 0.1268065 0.055551 0.0198014 0.0425196 0.1124589 -0.0652064 0.0157098 -0.0730973 0.0411419 0.1158469 0.0161123 -0.0176008 0.02155 0.1699262 -0.0272821 -0.0185184 -0.0128538 0.0248017 384.8437709|-77.866881|370.8958822|31.3941074|50.6491493|391.5162117 0.000002616 0.000000904 -0.000000472 -0.000003618 -0.000000547 0.000003253 0.000000694 -0.000001517 -0.000003284 0.000003988 0.000003490 -0.000001767 -0.000002842 -0.000004111 0.000004115 0.000005582 -0.000000281 0.000006583 0.000005691 0.000021196 -0.000007327 0.000005005 0.000007301 -0.000003632 -0.000000251 -0.000004186 -0.000001925 0.000000404 -0.000003492 0.000000988 -0.000001329 -0.000001550 0.000004993 -0.000000304 0.000000120 0.000001820 0.000000321 0.000000226 0.000002362 -0.000000402 0.000003181 0.000002522 -0.000004708 0.000001038 -0.000006797 -0.000001387 -0.000000053 0.000003096 -0.000001718 0.000000111 0.000002291 0.000000907 0.000000154 -0.000009526 0.000001991 -0.000003046 -0.000002003 0.000001677 -0.000002285 -0.000000227 -0.000001157 0.000001682 0.000007380 0.000000180 0.000000931 -0.000002661 -0.000001649 -0.000000060 0.000000498 -0.000002567 0.000001847 -0.000001677 -0.000009410 -0.000023080 0.000002597 0.000001269 -0.000001740 -0.000003955 0.000000678 0.000001312 -0.000002677 0.000003155 0.000002606 0.000002410 0.000003202 0.000000433 0.000001769 -0.000000134 0.000000542 0.000002319 0.000000725 0.000000419 0.000002345 -0.000002304 0.000000152 0.000003628 -0.000001884 0.000000250 0.000003012 0.000000639 0.000000050 -0.000003991 -0.000001344 -0.000000039 -0.000000003 0.000001742 -0.000000138 -0.000002349 -0.000001672 -0.000001136 -0.000001222 -0.000001785 -0.000000683 -0.000002483 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 685 A 660 A 660 1069 685 105 105 2729.5084632469 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508621735 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552230 0.000000 5.425261 9.868029 0.000000 4.677137 7.002044 8.511088 0.000000 4.269099 7.943584 5.982981 3.880115 0.000000 3.059372 6.629143 5.957867 2.652733 3.014130 0.000000 5.409459 7.043933 6.442234 4.157731 1.358450 3.485803 0.000000 5.505489 8.617525 5.080158 5.999239 2.186546 4.641026 2.258489 0.000000 3.630618 8.130986 6.735931 2.742527 1.452341 2.504733 2.446946 3.604365 0.000000 5.143384 6.058647 8.736177 1.847532 5.167223 2.893714 5.290526 7.094479 4.224975 0.000000 3.411950 7.076901 6.784071 1.768966 2.476587 1.268321 3.037120 4.501836 1.529156 2.810806 0.000000 5.975133 4.552937 8.643058 2.812203 5.377929 3.219456 5.152037 7.032878 4.797417 1.505718 3.397504 0.000000 7.198867 4.023748 9.648924 3.406340 5.921934 4.328790 5.432564 7.510073 5.447776 2.523120 4.258505 1.399434 0.000000 5.869641 4.025387 7.806914 3.812804 5.567729 3.158149 5.321917 6.917151 5.229468 2.524038 3.806824 1.397459 2.406658 0.000000 2.744977 7.118888 4.558474 3.991653 2.952927 1.400897 3.531667 3.984475 2.968815 4.250671 2.357178 4.395827 5.483075 3.985845 0.000000 8.155054 2.732684 9.890147 4.666695 6.570284 5.163811 5.848483 7.852476 6.363319 3.808696 5.249325 2.430567 1.391699 2.790609 6.110516 0.000000 7.001593 2.731572 8.088648 4.975888 6.253682 4.224702 5.748410 7.286030 6.179176 3.810212 4.889760 2.429487 2.788534 1.393846 4.802832 2.427391 0.000000 4.364507 8.813338 5.146834 5.131181 1.346778 3.844729 2.213207 1.323335 2.528900 6.335318 3.581291 6.530184 7.149953 6.532863 3.292100 7.714009 7.144376 0.000000 1.763130 8.456565 4.012790 4.831383 3.556701 2.461356 4.463435 4.361572 3.481800 5.179942 3.205646 5.575336 6.744964 5.179489 1.402588 7.454138 6.063886 3.499234 0.000000 4.033708 6.464049 4.021221 4.887834 3.313186 2.419078 3.439698 3.677607 3.830445 5.006497 3.334275 4.729921 5.649239 4.050397 1.402388 5.961988 4.464189 3.467320 2.400637 0.000000 8.048519 1.768616 9.149332 5.305650 6.705234 5.099352 5.982545 7.732037 6.670520 4.290052 5.497197 2.784338 2.395340 2.396558 5.797443 1.391840 1.389725 7.695121 7.136129 5.418496 0.000000 2.715345 9.141060 2.722823 6.184484 4.314045 3.734592 5.149375 4.447682 4.576986 6.500942 4.504146 6.758168 7.902717 6.186032 2.441959 8.471924 6.886093 3.836068 1.391400 2.789860 7.997899 0.000000 4.541547 7.315870 2.733745 6.221755 4.098403 3.699658 4.267858 3.754563 4.837900 6.358619 4.588409 6.069325 6.977117 5.266177 2.433100 7.176773 5.514326 3.790157 2.778590 1.387605 6.493543 2.424904 0.000000 4.005163 8.619170 1.764050 6.757622 4.524233 4.193859 5.041475 4.139249 5.134755 6.987047 5.045986 6.949692 7.983921 6.205959 2.794521 8.332732 6.635099 3.949167 2.389169 2.395534 7.702132 1.388476 1.391800 0.000000 5.989693 7.526037 5.904068 5.445662 2.091538 4.394103 1.321200 1.362621 3.486845 6.483621 4.172184 6.232959 6.513876 6.195667 4.045912 6.747243 6.441348 2.103042 4.816704 3.609873 6.699190 5.156959 4.023570 4.781476 0.000000 4.532787 8.422371 7.773515 2.672393 2.078379 3.358033 2.750208 4.157052 1.090912 4.418683 2.171051 5.047613 5.475271 5.719466 4.014115 6.441345 6.655194 3.197637 4.559285 4.809801 6.957292 5.655902 5.849511 6.199883 3.876840 0.000000 2.941467 9.051647 6.537688 3.360779 2.066945 2.900331 3.322379 3.911108 1.091725 4.773102 2.147350 5.536355 6.326771 5.902174 3.125917 7.304568 6.940188 2.637889 3.172838 4.184623 7.558998 4.215514 5.017362 5.012775 4.144930 1.766842 0.000000 5.918863 6.536087 9.795936 2.351289 6.055436 3.938230 6.177022 8.057545 5.003575 1.092088 3.708667 2.157836 2.764864 3.314882 5.305408 4.107797 4.499982 7.263770 6.155863 6.097968 4.795950 7.498982 7.447841 8.046982 7.417354 5.022610 5.508307 0.000000 4.438242 6.546746 8.213723 2.412425 5.311922 2.627417 5.630695 7.176583 4.345921 1.089389 2.873292 2.163722 3.427619 2.643016 3.857700 4.588269 4.031793 6.337284 4.594333 4.750337 4.806534 5.897734 6.019194 6.491783 6.741893 4.741395 4.687723 1.771486 0.000000 7.564384 4.872724 10.399345 3.276191 6.143652 4.831306 5.688817 7.869488 5.534307 2.727555 4.488132 2.155683 1.084970 3.392992 6.086725 2.140108 3.873481 7.443627 7.291952 6.389170 3.376543 8.520046 7.748447 8.699766 6.856789 5.353837 6.413934 2.643059 3.775522 0.000000 5.117683 4.874228 7.122196 3.991193 5.514136 2.769292 5.491766 6.824378 5.138356 2.726407 3.687433 2.150359 3.390102 1.082616 3.422547 3.873192 2.142796 6.344798 4.452654 3.620699 3.376540 5.421711 4.755798 5.534018 6.301561 5.785050 5.639781 3.597704 2.397717 4.291426 0.000000 9.120209 2.871504 10.785389 5.368809 7.220209 6.112508 6.381276 8.441443 7.059609 4.677852 6.071038 3.413028 2.155719 3.873497 7.062575 1.082898 3.406980 8.383190 8.422494 6.868727 2.154793 9.433678 8.058168 9.254281 7.247511 7.010775 8.049529 4.835294 5.543250 2.470913 4.956075 0.000000 7.223144 2.870835 7.674702 5.837932 6.699623 4.660294 6.213880 7.483352 6.760140 4.679323 5.510637 3.411186 3.871409 2.156415 4.956571 3.407432 1.082880 7.431134 6.132768 4.414020 2.153073 6.768250 5.246147 6.370838 6.731972 7.352691 7.453183 5.418387 4.714401 4.956346 2.474128 4.299434 0.000000 3.874488 9.674956 4.923445 5.530353 2.133539 4.163304 3.239087 2.154646 2.857574 6.740176 3.947482 7.111842 7.859615 7.099518 3.493548 8.521465 7.823325 1.078731 3.260233 3.902289 8.487692 3.459668 4.061087 3.840536 3.161593 3.574940 2.524775 7.643975 6.602385 8.140484 6.774546 9.245647 8.074803 0.000000 4.884787 5.453616 4.880687 4.734516 3.490553 2.617673 3.211251 3.913053 4.046667 4.741526 3.418763 4.176150 4.916240 3.471938 2.140915 5.060732 3.662202 3.894641 3.378949 1.082988 4.480734 3.872809 2.147114 3.381899 3.460461 4.880969 4.641801 5.819007 4.681641 5.708108 3.305302 5.922348 3.665366 4.547588 0.000000 2.843053 10.193573 2.869694 6.925656 5.077602 4.609583 6.035525 5.143060 5.250972 7.283971 5.292548 7.670711 8.856119 7.132848 3.418815 9.484899 7.887771 4.470580 2.151224 3.871573 9.029339 1.081738 3.407943 2.156576 6.007502 6.294050 4.696796 8.230031 6.606079 9.436367 6.311919 10.457227 7.756157 3.863988 4.954503 0.000000 5.623916 7.123343 2.877769 6.991527 4.749909 4.565888 4.658347 4.038939 5.653094 7.066723 5.424846 6.579600 7.357505 5.683809 3.412142 7.358096 5.670462 4.396767 3.860974 2.147966 6.555703 3.404646 1.082398 2.154786 4.195238 6.602981 5.934053 8.156642 6.806975 8.180441 5.284584 8.173734 5.274670 4.786859 2.478881 4.302035 0.000000 6.985203 7.260576 6.357629 6.170904 3.132765 5.183141 2.101758 2.155387 4.473225 7.090216 5.026693 6.638163 6.754245 6.540089 4.847543 6.776163 6.564111 3.144559 5.708884 4.172540 6.671455 5.961252 4.479358 5.388130 1.079327 4.775313 5.198116 8.010376 7.424446 7.127934 6.755236 7.166688 6.803597 4.174815 3.820656 6.841903 4.396109 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177303 0.1065165 0.0937042 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874452152 -2653.80874452122 0.000000000296 -2653.80874452 2 2.646223404529e+03 -1.171993398643e+04 3.690452176979e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT1749S Sun Jul 25 00:57:50 2021 GINC-BELVIS1 PAULAPLA 25-Jul-2021 0 Wavefunction imibenconazole_trans CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087445 RMSD=3.906e-10 Dipole=-0.7872298,1.2418449,1.5607389 Quadrupole=-5.6135144,5.7033511,-0.0898367,-0.88871,-0.3927642,4.2625006 PG=C01[X(C17H13Cl3N4S1)] 0 1.5038571037 0.0522495565 3.5914466152 0 -4.306043869 -1.427360907 -3.8450111471 0 4.3379860417 -3.3841584856 0.4943075994 0 -1.7006572869 2.5610707608 1.2865578724 0 1.8475501259 2.0132813373 -0.1849854863 0 -0.2810464973 0.326216292 1.1218685306 0 1.3710052061 1.9909832048 -1.4569106881 0 3.5064707209 1.2585368775 -1.3930108292 0 1.0151301253 2.4597887168 0.9181929991 0 -3.0033777481 1.258566772 1.4271851182 0 -0.2328504989 1.5932532372 1.0913347694 0 -3.3291205742 0.587880077 0.1190351689 0 -3.9870687606 1.291536538 -0.8960450461 0 -2.9862337071 -0.7485036352 -0.1032207873 0 0.8398865714 -0.5030615648 0.9865141287 0 -4.2920371456 0.6842945151 -2.1105731248 0 -3.2863321817 -1.3753600614 -1.3114425817 0 3.1200566014 1.5725856186 -0.166930417 0 1.7283173505 -0.7577221028 2.0415460176 0 1.0374643724 -1.199206621 -0.2147504417 0 -3.931809601 -0.6462829732 -2.3029770617 0 2.7963443135 -1.6391112679 1.9056605066 0 2.1033875626 -2.0726041411 -0.3773321255 0 2.9755120293 -2.2803878995 0.6872482896 0 2.401856785 1.5304686807 -2.1430883114 0 0.7425654994 3.5030558699 0.7526917822 0 1.6121632265 2.4059651051 1.8306167418 0 -3.8634427383 1.806786481 1.8175703818 0 -2.6755605207 0.5439112303 2.1812225564 0 -4.2625850213 2.3296222507 -0.7423297652 0 -2.4720077916 -1.305933502 0.669372759 0 -4.8008786415 1.2356129898 -2.8914677848 0 -3.0151060968 -2.4106002437 -1.4768023153 0 3.6976858197 1.4912622215 0.7404785953 0 0.3480998299 -1.0230814478 -1.031218064 0 3.4715677116 -1.8116460715 2.7329831072 0 2.2545149294 -2.5807922131 -1.3209902182 0 2.3570533783 1.3865673164 -3.2118404944 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 685 A 660 A 660 1069 685 105 105 2729.5084632469 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508621735 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552230 0.000000 5.425261 9.868029 0.000000 4.677137 7.002044 8.511088 0.000000 4.269099 7.943584 5.982981 3.880115 0.000000 3.059372 6.629143 5.957867 2.652733 3.014130 0.000000 5.409459 7.043933 6.442234 4.157731 1.358450 3.485803 0.000000 5.505489 8.617525 5.080158 5.999239 2.186546 4.641026 2.258489 0.000000 3.630618 8.130986 6.735931 2.742527 1.452341 2.504733 2.446946 3.604365 0.000000 5.143384 6.058647 8.736177 1.847532 5.167223 2.893714 5.290526 7.094479 4.224975 0.000000 3.411950 7.076901 6.784071 1.768966 2.476587 1.268321 3.037120 4.501836 1.529156 2.810806 0.000000 5.975133 4.552937 8.643058 2.812203 5.377929 3.219456 5.152037 7.032878 4.797417 1.505718 3.397504 0.000000 7.198867 4.023748 9.648924 3.406340 5.921934 4.328790 5.432564 7.510073 5.447776 2.523120 4.258505 1.399434 0.000000 5.869641 4.025387 7.806914 3.812804 5.567729 3.158149 5.321917 6.917151 5.229468 2.524038 3.806824 1.397459 2.406658 0.000000 2.744977 7.118888 4.558474 3.991653 2.952927 1.400897 3.531667 3.984475 2.968815 4.250671 2.357178 4.395827 5.483075 3.985845 0.000000 8.155054 2.732684 9.890147 4.666695 6.570284 5.163811 5.848483 7.852476 6.363319 3.808696 5.249325 2.430567 1.391699 2.790609 6.110516 0.000000 7.001593 2.731572 8.088648 4.975888 6.253682 4.224702 5.748410 7.286030 6.179176 3.810212 4.889760 2.429487 2.788534 1.393846 4.802832 2.427391 0.000000 4.364507 8.813338 5.146834 5.131181 1.346778 3.844729 2.213207 1.323335 2.528900 6.335318 3.581291 6.530184 7.149953 6.532863 3.292100 7.714009 7.144376 0.000000 1.763130 8.456565 4.012790 4.831383 3.556701 2.461356 4.463435 4.361572 3.481800 5.179942 3.205646 5.575336 6.744964 5.179489 1.402588 7.454138 6.063886 3.499234 0.000000 4.033708 6.464049 4.021221 4.887834 3.313186 2.419078 3.439698 3.677607 3.830445 5.006497 3.334275 4.729921 5.649239 4.050397 1.402388 5.961988 4.464189 3.467320 2.400637 0.000000 8.048519 1.768616 9.149332 5.305650 6.705234 5.099352 5.982545 7.732037 6.670520 4.290052 5.497197 2.784338 2.395340 2.396558 5.797443 1.391840 1.389725 7.695121 7.136129 5.418496 0.000000 2.715345 9.141060 2.722823 6.184484 4.314045 3.734592 5.149375 4.447682 4.576986 6.500942 4.504146 6.758168 7.902717 6.186032 2.441959 8.471924 6.886093 3.836068 1.391400 2.789860 7.997899 0.000000 4.541547 7.315870 2.733745 6.221755 4.098403 3.699658 4.267858 3.754563 4.837900 6.358619 4.588409 6.069325 6.977117 5.266177 2.433100 7.176773 5.514326 3.790157 2.778590 1.387605 6.493543 2.424904 0.000000 4.005163 8.619170 1.764050 6.757622 4.524233 4.193859 5.041475 4.139249 5.134755 6.987047 5.045986 6.949692 7.983921 6.205959 2.794521 8.332732 6.635099 3.949167 2.389169 2.395534 7.702132 1.388476 1.391800 0.000000 5.989693 7.526037 5.904068 5.445662 2.091538 4.394103 1.321200 1.362621 3.486845 6.483621 4.172184 6.232959 6.513876 6.195667 4.045912 6.747243 6.441348 2.103042 4.816704 3.609873 6.699190 5.156959 4.023570 4.781476 0.000000 4.532787 8.422371 7.773515 2.672393 2.078379 3.358033 2.750208 4.157052 1.090912 4.418683 2.171051 5.047613 5.475271 5.719466 4.014115 6.441345 6.655194 3.197637 4.559285 4.809801 6.957292 5.655902 5.849511 6.199883 3.876840 0.000000 2.941467 9.051647 6.537688 3.360779 2.066945 2.900331 3.322379 3.911108 1.091725 4.773102 2.147350 5.536355 6.326771 5.902174 3.125917 7.304568 6.940188 2.637889 3.172838 4.184623 7.558998 4.215514 5.017362 5.012775 4.144930 1.766842 0.000000 5.918863 6.536087 9.795936 2.351289 6.055436 3.938230 6.177022 8.057545 5.003575 1.092088 3.708667 2.157836 2.764864 3.314882 5.305408 4.107797 4.499982 7.263770 6.155863 6.097968 4.795950 7.498982 7.447841 8.046982 7.417354 5.022610 5.508307 0.000000 4.438242 6.546746 8.213723 2.412425 5.311922 2.627417 5.630695 7.176583 4.345921 1.089389 2.873292 2.163722 3.427619 2.643016 3.857700 4.588269 4.031793 6.337284 4.594333 4.750337 4.806534 5.897734 6.019194 6.491783 6.741893 4.741395 4.687723 1.771486 0.000000 7.564384 4.872724 10.399345 3.276191 6.143652 4.831306 5.688817 7.869488 5.534307 2.727555 4.488132 2.155683 1.084970 3.392992 6.086725 2.140108 3.873481 7.443627 7.291952 6.389170 3.376543 8.520046 7.748447 8.699766 6.856789 5.353837 6.413934 2.643059 3.775522 0.000000 5.117683 4.874228 7.122196 3.991193 5.514136 2.769292 5.491766 6.824378 5.138356 2.726407 3.687433 2.150359 3.390102 1.082616 3.422547 3.873192 2.142796 6.344798 4.452654 3.620699 3.376540 5.421711 4.755798 5.534018 6.301561 5.785050 5.639781 3.597704 2.397717 4.291426 0.000000 9.120209 2.871504 10.785389 5.368809 7.220209 6.112508 6.381276 8.441443 7.059609 4.677852 6.071038 3.413028 2.155719 3.873497 7.062575 1.082898 3.406980 8.383190 8.422494 6.868727 2.154793 9.433678 8.058168 9.254281 7.247511 7.010775 8.049529 4.835294 5.543250 2.470913 4.956075 0.000000 7.223144 2.870835 7.674702 5.837932 6.699623 4.660294 6.213880 7.483352 6.760140 4.679323 5.510637 3.411186 3.871409 2.156415 4.956571 3.407432 1.082880 7.431134 6.132768 4.414020 2.153073 6.768250 5.246147 6.370838 6.731972 7.352691 7.453183 5.418387 4.714401 4.956346 2.474128 4.299434 0.000000 3.874488 9.674956 4.923445 5.530353 2.133539 4.163304 3.239087 2.154646 2.857574 6.740176 3.947482 7.111842 7.859615 7.099518 3.493548 8.521465 7.823325 1.078731 3.260233 3.902289 8.487692 3.459668 4.061087 3.840536 3.161593 3.574940 2.524775 7.643975 6.602385 8.140484 6.774546 9.245647 8.074803 0.000000 4.884787 5.453616 4.880687 4.734516 3.490553 2.617673 3.211251 3.913053 4.046667 4.741526 3.418763 4.176150 4.916240 3.471938 2.140915 5.060732 3.662202 3.894641 3.378949 1.082988 4.480734 3.872809 2.147114 3.381899 3.460461 4.880969 4.641801 5.819007 4.681641 5.708108 3.305302 5.922348 3.665366 4.547588 0.000000 2.843053 10.193573 2.869694 6.925656 5.077602 4.609583 6.035525 5.143060 5.250972 7.283971 5.292548 7.670711 8.856119 7.132848 3.418815 9.484899 7.887771 4.470580 2.151224 3.871573 9.029339 1.081738 3.407943 2.156576 6.007502 6.294050 4.696796 8.230031 6.606079 9.436367 6.311919 10.457227 7.756157 3.863988 4.954503 0.000000 5.623916 7.123343 2.877769 6.991527 4.749909 4.565888 4.658347 4.038939 5.653094 7.066723 5.424846 6.579600 7.357505 5.683809 3.412142 7.358096 5.670462 4.396767 3.860974 2.147966 6.555703 3.404646 1.082398 2.154786 4.195238 6.602981 5.934053 8.156642 6.806975 8.180441 5.284584 8.173734 5.274670 4.786859 2.478881 4.302035 0.000000 6.985203 7.260576 6.357629 6.170904 3.132765 5.183141 2.101758 2.155387 4.473225 7.090216 5.026693 6.638163 6.754245 6.540089 4.847543 6.776163 6.564111 3.144559 5.708884 4.172540 6.671455 5.961252 4.479358 5.388130 1.079327 4.775313 5.198116 8.010376 7.424446 7.127934 6.755236 7.166688 6.803597 4.174815 3.820656 6.841903 4.396109 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177303 0.1065165 0.0937042 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= 660 RedAO= T EigKep= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 672 672 672 672 672 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874452152 -2653.80874452 1 2.646223404460e+03 -1.171993398683e+04 3.690452177441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 4.1436 299.22 0.0766 0.000 105 106 0.66503 105 108 -0.11739 -2653.65646944 2 Singlet-A 4.5978 269.66 0.0410 0.000 102 106 0.18014 102 110 0.10683 105 107 0.57459 105 108 0.29681 3 Singlet-A 4.8086 257.84 0.1144 0.000 104 106 -0.28337 105 106 0.14429 105 107 -0.29087 105 108 0.50030 105 109 0.12935 105 110 0.11590 4 Singlet-A 4.8824 253.94 0.0877 0.000 104 106 0.56412 105 107 -0.17285 105 108 0.29688 105 110 -0.14342 5 Singlet-A 4.9805 248.94 0.0162 0.000 101 107 -0.11271 101 108 0.11359 103 106 0.36366 103 107 -0.21686 103 108 0.18226 104 106 -0.14096 104 107 -0.13797 104 109 -0.23292 104 110 0.17563 105 109 0.22306 105 110 -0.25868 6 Singlet-A 5.0415 245.93 0.1103 0.000 103 106 -0.28535 103 108 0.12620 104 106 0.21860 105 108 -0.10146 105 109 0.50185 105 110 0.16545 105 112 -0.14623 7 Singlet-A 5.1215 242.08 0.0077 0.000 103 106 0.16991 104 107 -0.19254 104 108 0.18467 104 109 0.10792 105 110 0.33104 105 111 -0.26215 105 112 0.38866 8 Singlet-A 5.1390 241.26 0.0139 0.000 103 106 -0.24470 104 107 0.15035 104 108 -0.21339 104 109 -0.10778 105 110 -0.20087 105 112 0.51131 9 Singlet-A 5.1670 239.95 0.0180 0.000 103 106 0.28979 103 107 0.34705 103 108 -0.24986 104 107 0.23053 104 109 0.14042 105 109 0.31485 105 110 -0.14115 105 111 -0.13091 10 Singlet-A 5.2197 237.53 0.0316 0.000 101 107 -0.14708 103 106 0.15928 104 107 0.29916 104 108 -0.15477 104 109 -0.24550 104 110 0.18407 105 109 -0.17686 105 110 0.32481 105 111 -0.23532 PT49574.900S Sun Jul 25 01:51:09 2021 GINC-BELVIS1 PAULAPLA 25-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087445 RMSD=7.899e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.5038571037 0.0522495565 3.5914466152 0 -4.306043869 -1.427360907 -3.8450111471 0 4.3379860417 -3.3841584856 0.4943075994 0 -1.7006572869 2.5610707608 1.2865578724 0 1.8475501259 2.0132813373 -0.1849854863 0 -0.2810464973 0.326216292 1.1218685306 0 1.3710052061 1.9909832048 -1.4569106881 0 3.5064707209 1.2585368775 -1.3930108292 0 1.0151301253 2.4597887168 0.9181929991 0 -3.0033777481 1.258566772 1.4271851182 0 -0.2328504989 1.5932532372 1.0913347694 0 -3.3291205742 0.587880077 0.1190351689 0 -3.9870687606 1.291536538 -0.8960450461 0 -2.9862337071 -0.7485036352 -0.1032207873 0 0.8398865714 -0.5030615648 0.9865141287 0 -4.2920371456 0.6842945151 -2.1105731248 0 -3.2863321817 -1.3753600614 -1.3114425817 0 3.1200566014 1.5725856186 -0.166930417 0 1.7283173505 -0.7577221028 2.0415460176 0 1.0374643724 -1.199206621 -0.2147504417 0 -3.931809601 -0.6462829732 -2.3029770617 0 2.7963443135 -1.6391112679 1.9056605066 0 2.1033875626 -2.0726041411 -0.3773321255 0 2.9755120293 -2.2803878995 0.6872482896 0 2.401856785 1.5304686807 -2.1430883114 0 0.7425654994 3.5030558699 0.7526917822 0 1.6121632265 2.4059651051 1.8306167418 0 -3.8634427383 1.806786481 1.8175703818 0 -2.6755605207 0.5439112303 2.1812225564 0 -4.2625850213 2.3296222507 -0.7423297652 0 -2.4720077916 -1.305933502 0.669372759 0 -4.8008786415 1.2356129898 -2.8914677848 0 -3.0151060968 -2.4106002437 -1.4768023153 0 3.6976858197 1.4912622215 0.7404785953 0 0.3480998299 -1.0230814478 -1.031218064 0 3.4715677116 -1.8116460715 2.7329831072 0 2.2545149294 -2.5807922131 -1.3209902182 0 2.3570533783 1.3865673164 -3.2118404944 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1274 A 1124 A 1124 1658 1274 105 105 2729.5084632469 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0508621735 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.552230 0.000000 5.425261 9.868029 0.000000 4.677137 7.002044 8.511088 0.000000 4.269099 7.943584 5.982981 3.880115 0.000000 3.059372 6.629143 5.957867 2.652733 3.014130 0.000000 5.409459 7.043933 6.442234 4.157731 1.358450 3.485803 0.000000 5.505489 8.617525 5.080158 5.999239 2.186546 4.641026 2.258489 0.000000 3.630618 8.130986 6.735931 2.742527 1.452341 2.504733 2.446946 3.604365 0.000000 5.143384 6.058647 8.736177 1.847532 5.167223 2.893714 5.290526 7.094479 4.224975 0.000000 3.411950 7.076901 6.784071 1.768966 2.476587 1.268321 3.037120 4.501836 1.529156 2.810806 0.000000 5.975133 4.552937 8.643058 2.812203 5.377929 3.219456 5.152037 7.032878 4.797417 1.505718 3.397504 0.000000 7.198867 4.023748 9.648924 3.406340 5.921934 4.328790 5.432564 7.510073 5.447776 2.523120 4.258505 1.399434 0.000000 5.869641 4.025387 7.806914 3.812804 5.567729 3.158149 5.321917 6.917151 5.229468 2.524038 3.806824 1.397459 2.406658 0.000000 2.744977 7.118888 4.558474 3.991653 2.952927 1.400897 3.531667 3.984475 2.968815 4.250671 2.357178 4.395827 5.483075 3.985845 0.000000 8.155054 2.732684 9.890147 4.666695 6.570284 5.163811 5.848483 7.852476 6.363319 3.808696 5.249325 2.430567 1.391699 2.790609 6.110516 0.000000 7.001593 2.731572 8.088648 4.975888 6.253682 4.224702 5.748410 7.286030 6.179176 3.810212 4.889760 2.429487 2.788534 1.393846 4.802832 2.427391 0.000000 4.364507 8.813338 5.146834 5.131181 1.346778 3.844729 2.213207 1.323335 2.528900 6.335318 3.581291 6.530184 7.149953 6.532863 3.292100 7.714009 7.144376 0.000000 1.763130 8.456565 4.012790 4.831383 3.556701 2.461356 4.463435 4.361572 3.481800 5.179942 3.205646 5.575336 6.744964 5.179489 1.402588 7.454138 6.063886 3.499234 0.000000 4.033708 6.464049 4.021221 4.887834 3.313186 2.419078 3.439698 3.677607 3.830445 5.006497 3.334275 4.729921 5.649239 4.050397 1.402388 5.961988 4.464189 3.467320 2.400637 0.000000 8.048519 1.768616 9.149332 5.305650 6.705234 5.099352 5.982545 7.732037 6.670520 4.290052 5.497197 2.784338 2.395340 2.396558 5.797443 1.391840 1.389725 7.695121 7.136129 5.418496 0.000000 2.715345 9.141060 2.722823 6.184484 4.314045 3.734592 5.149375 4.447682 4.576986 6.500942 4.504146 6.758168 7.902717 6.186032 2.441959 8.471924 6.886093 3.836068 1.391400 2.789860 7.997899 0.000000 4.541547 7.315870 2.733745 6.221755 4.098403 3.699658 4.267858 3.754563 4.837900 6.358619 4.588409 6.069325 6.977117 5.266177 2.433100 7.176773 5.514326 3.790157 2.778590 1.387605 6.493543 2.424904 0.000000 4.005163 8.619170 1.764050 6.757622 4.524233 4.193859 5.041475 4.139249 5.134755 6.987047 5.045986 6.949692 7.983921 6.205959 2.794521 8.332732 6.635099 3.949167 2.389169 2.395534 7.702132 1.388476 1.391800 0.000000 5.989693 7.526037 5.904068 5.445662 2.091538 4.394103 1.321200 1.362621 3.486845 6.483621 4.172184 6.232959 6.513876 6.195667 4.045912 6.747243 6.441348 2.103042 4.816704 3.609873 6.699190 5.156959 4.023570 4.781476 0.000000 4.532787 8.422371 7.773515 2.672393 2.078379 3.358033 2.750208 4.157052 1.090912 4.418683 2.171051 5.047613 5.475271 5.719466 4.014115 6.441345 6.655194 3.197637 4.559285 4.809801 6.957292 5.655902 5.849511 6.199883 3.876840 0.000000 2.941467 9.051647 6.537688 3.360779 2.066945 2.900331 3.322379 3.911108 1.091725 4.773102 2.147350 5.536355 6.326771 5.902174 3.125917 7.304568 6.940188 2.637889 3.172838 4.184623 7.558998 4.215514 5.017362 5.012775 4.144930 1.766842 0.000000 5.918863 6.536087 9.795936 2.351289 6.055436 3.938230 6.177022 8.057545 5.003575 1.092088 3.708667 2.157836 2.764864 3.314882 5.305408 4.107797 4.499982 7.263770 6.155863 6.097968 4.795950 7.498982 7.447841 8.046982 7.417354 5.022610 5.508307 0.000000 4.438242 6.546746 8.213723 2.412425 5.311922 2.627417 5.630695 7.176583 4.345921 1.089389 2.873292 2.163722 3.427619 2.643016 3.857700 4.588269 4.031793 6.337284 4.594333 4.750337 4.806534 5.897734 6.019194 6.491783 6.741893 4.741395 4.687723 1.771486 0.000000 7.564384 4.872724 10.399345 3.276191 6.143652 4.831306 5.688817 7.869488 5.534307 2.727555 4.488132 2.155683 1.084970 3.392992 6.086725 2.140108 3.873481 7.443627 7.291952 6.389170 3.376543 8.520046 7.748447 8.699766 6.856789 5.353837 6.413934 2.643059 3.775522 0.000000 5.117683 4.874228 7.122196 3.991193 5.514136 2.769292 5.491766 6.824378 5.138356 2.726407 3.687433 2.150359 3.390102 1.082616 3.422547 3.873192 2.142796 6.344798 4.452654 3.620699 3.376540 5.421711 4.755798 5.534018 6.301561 5.785050 5.639781 3.597704 2.397717 4.291426 0.000000 9.120209 2.871504 10.785389 5.368809 7.220209 6.112508 6.381276 8.441443 7.059609 4.677852 6.071038 3.413028 2.155719 3.873497 7.062575 1.082898 3.406980 8.383190 8.422494 6.868727 2.154793 9.433678 8.058168 9.254281 7.247511 7.010775 8.049529 4.835294 5.543250 2.470913 4.956075 0.000000 7.223144 2.870835 7.674702 5.837932 6.699623 4.660294 6.213880 7.483352 6.760140 4.679323 5.510637 3.411186 3.871409 2.156415 4.956571 3.407432 1.082880 7.431134 6.132768 4.414020 2.153073 6.768250 5.246147 6.370838 6.731972 7.352691 7.453183 5.418387 4.714401 4.956346 2.474128 4.299434 0.000000 3.874488 9.674956 4.923445 5.530353 2.133539 4.163304 3.239087 2.154646 2.857574 6.740176 3.947482 7.111842 7.859615 7.099518 3.493548 8.521465 7.823325 1.078731 3.260233 3.902289 8.487692 3.459668 4.061087 3.840536 3.161593 3.574940 2.524775 7.643975 6.602385 8.140484 6.774546 9.245647 8.074803 0.000000 4.884787 5.453616 4.880687 4.734516 3.490553 2.617673 3.211251 3.913053 4.046667 4.741526 3.418763 4.176150 4.916240 3.471938 2.140915 5.060732 3.662202 3.894641 3.378949 1.082988 4.480734 3.872809 2.147114 3.381899 3.460461 4.880969 4.641801 5.819007 4.681641 5.708108 3.305302 5.922348 3.665366 4.547588 0.000000 2.843053 10.193573 2.869694 6.925656 5.077602 4.609583 6.035525 5.143060 5.250972 7.283971 5.292548 7.670711 8.856119 7.132848 3.418815 9.484899 7.887771 4.470580 2.151224 3.871573 9.029339 1.081738 3.407943 2.156576 6.007502 6.294050 4.696796 8.230031 6.606079 9.436367 6.311919 10.457227 7.756157 3.863988 4.954503 0.000000 5.623916 7.123343 2.877769 6.991527 4.749909 4.565888 4.658347 4.038939 5.653094 7.066723 5.424846 6.579600 7.357505 5.683809 3.412142 7.358096 5.670462 4.396767 3.860974 2.147966 6.555703 3.404646 1.082398 2.154786 4.195238 6.602981 5.934053 8.156642 6.806975 8.180441 5.284584 8.173734 5.274670 4.786859 2.478881 4.302035 0.000000 6.985203 7.260576 6.357629 6.170904 3.132765 5.183141 2.101758 2.155387 4.473225 7.090216 5.026693 6.638163 6.754245 6.540089 4.847543 6.776163 6.564111 3.144559 5.708884 4.172540 6.671455 5.961252 4.479358 5.388130 1.079327 4.775313 5.198116 8.010376 7.424446 7.127934 6.755236 7.166688 6.803597 4.174815 3.820656 6.841903 4.396109 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177303 0.1065165 0.0937042 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= 1124 RedAO= T EigKep= 1.08D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.41D-07 NBFU= 1119 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= 1253 1252 1252 1253 1253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81263820589 -2653.89116840459 -0.078530198697 -2653.89097879142 0.000189613166 -2653.89174903141 -0.000770239982 -2653.89178471560 -0.000035684189 -2653.89178989556 -0.000005179962 -2653.89179095034 -0.000001054786 -2653.89179097627 -0.000000025922 -2653.89179098808 -0.000000011811 -2653.89179098787 0.000000000208 -2653.89179098823 -0.000000000364 -2653.89179098827 -0.000000000038 -2653.89179099 12 2.645858704997e+03 -1.172013897748e+04 3.690938821090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT49099.300S Sun Jul 25 02:45:25 2021 GINC-BELVIS1 PAULAPLA 25-Jul-2021 0 Single Point imibenconazole_trans CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.891791 RMSD=5.279e-09 Dipole=-0.8284003,1.2491955,1.5557257 Quadrupole=-5.504679,5.6923318,-0.1876528,-0.7903028,-0.639323,4.1037148 PG=C01 [X(C17H13Cl3N4S1)] 0 1.5038571037 0.0522495565 3.5914466152 0 -4.306043869 -1.427360907 -3.8450111471 0 4.3379860417 -3.3841584856 0.4943075994 0 -1.7006572869 2.5610707608 1.2865578724 0 1.8475501259 2.0132813373 -0.1849854863 0 -0.2810464973 0.326216292 1.1218685306 0 1.3710052061 1.9909832048 -1.4569106881 0 3.5064707209 1.2585368775 -1.3930108292 0 1.0151301253 2.4597887168 0.9181929991 0 -3.0033777481 1.258566772 1.4271851182 0 -0.2328504989 1.5932532372 1.0913347694 0 -3.3291205742 0.587880077 0.1190351689 0 -3.9870687606 1.291536538 -0.8960450461 0 -2.9862337071 -0.7485036352 -0.1032207873 0 0.8398865714 -0.5030615648 0.9865141287 0 -4.2920371456 0.6842945151 -2.1105731248 0 -3.2863321817 -1.3753600614 -1.3114425817 0 3.1200566014 1.5725856186 -0.166930417 0 1.7283173505 -0.7577221028 2.0415460176 0 1.0374643724 -1.199206621 -0.2147504417 0 -3.931809601 -0.6462829732 -2.3029770617 0 2.7963443135 -1.6391112679 1.9056605066 0 2.1033875626 -2.0726041411 -0.3773321255 0 2.9755120293 -2.2803878995 0.6872482896 0 2.401856785 1.5304686807 -2.1430883114 0 0.7425654994 3.5030558699 0.7526917822 0 1.6121632265 2.4059651051 1.8306167418 0 -3.8634427383 1.806786481 1.8175703818 0 -2.6755605207 0.5439112303 2.1812225564 0 -4.2625850213 2.3296222507 -0.7423297652 0 -2.4720077916 -1.305933502 0.669372759 0 -4.8008786415 1.2356129898 -2.8914677848 0 -3.0151060968 -2.4106002437 -1.4768023153 0 3.6976858197 1.4912622215 0.7404785953 0 0.3480998299 -1.0230814478 -1.031218064 0 3.4715677116 -1.8116460715 2.7329831072 0 2.2545149294 -2.5807922131 -1.3209902182 0 2.3570533783 1.3865673164 -3.2118404944