Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization triflumizole_E CONF7 water EM64L-G16RevC.01 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950847/Gau-12350.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950847/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF7/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7291 1.3343 1.3431 1.3372 1.3996 1.422 1.3961 1.3808 1.3672 1.2653 1.3925 1.297 1.3755 1.5125 1.0946 1.0936 1.5194 1.0968 1.0924 1.3994 1.3922 1.5205 1.0933 1.0935 1.3882 1.4973 1.3829 1.0818 1.3832 1.0807 1.3545 1.0755 1.0901 1.0902 1.0918 1.0773 1.3846 1.0811 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.3757 127.923 125.4217 106.576 122.0437 105.6139 117.2117 115.7049 127.0798 113.4563 111.5981 107.4283 109.1423 108.4137 106.5069 114.6188 110.07 105.6975 110.3242 108.9451 106.7947 121.1878 119.9312 118.719 113.8483 106.1676 111.4367 109.5333 110.1465 105.2637 120.4299 119.5379 120.0322 121.0536 119.5578 119.3854 119.5971 120.8377 119.5652 105.3492 123.6345 130.9893 110.8715 112.3484 111.0055 107.4296 107.4948 107.4706 111.7771 122.1346 126.0814 106.657 106.882 112.3403 106.71 111.8361 112.039 119.3704 119.7852 120.8444 119.4053 119.77 120.8232 110.6734 121.8691 127.4575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -77.6529 46.1422 162.538 89.0019 -36.0403 -151.0151 160.4346 -18.9291 -23.246 157.3904 177.8236 -3.8807 0.9524 179.2481 -177.5418 1.5608 -0.5704 178.5322 175.554 -5.1647 98.5951 -86.0905 -0.0607 -179.1205 0.6976 -179.3633 -50.989 -176.113 68.2575 129.7204 4.5964 -111.0331 59.2743 179.8569 -66.0448 -175.8172 -55.2346 58.8637 -58.8865 61.6961 175.7944 176.23 -3.7505 0.8601 -179.1204 -176.3691 2.969 -0.9394 178.3986 177.0622 -62.7154 57.6533 58.3857 178.6081 -61.0233 -56.9359 63.2865 -176.3449 -0.2619 179.6723 179.7185 -0.3473 -178.9183 -59.0158 60.7452 1.1011 121.0036 -119.2354 0.4136 -179.6643 -178.9256 0.9966 -179.8518 -0.2814 0.2132 179.7835 -1.0315 179.0336 -179.1516 0.9135 179.7772 0.2085 -0.1441 -179.7129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 627 A 604 A 965 627 2184.6500893061 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.23D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.59D-07 NBFU= 602 Berny optimization. local minimum Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00552 0.00750 0.00879 0.01181 0.01493 0.01671 0.01783 0.01901 0.02120 0.02169 0.02236 0.02247 0.02265 0.02277 0.02299 0.02302 0.02307 0.02398 0.02484 0.02495 0.02835 0.03216 0.03961 0.04338 0.04855 0.05030 0.05422 0.05626 0.05692 0.05904 0.07126 0.07833 0.08607 0.10543 0.11307 0.11709 0.11974 0.12510 0.14492 0.15099 0.15408 0.15916 0.15994 0.16000 0.16002 0.16011 0.16032 0.16113 0.16160 0.19195 0.21863 0.22395 0.22953 0.23397 0.23851 0.24378 0.24735 0.24774 0.24979 0.25000 0.25008 0.25053 0.25348 0.25801 0.27261 0.29222 0.30215 0.30322 0.30417 0.32071 0.32779 0.33496 0.34087 0.34274 0.34326 0.34415 0.34486 0.34543 0.34652 0.34843 0.35322 0.35862 0.35924 0.36160 0.36310 0.36322 0.36586 0.38030 0.43093 0.43517 0.44065 0.44647 0.45581 0.46442 0.46984 0.47419 0.48044 0.48540 0.49941 0.50544 0.52256 0.55226 0.56807 0.57315 0.58341 0.65930 0.81019 -2.87433794e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33254 2.55269 2.57368 2.56776 2.67875 2.73541 2.66465 2.63145 2.60267 2.40501 2.65776 2.47529 2.62774 2.87142 2.06482 2.06530 2.88268 2.07033 2.06533 2.65704 2.64396 2.88984 2.07163 2.06631 2.63594 2.83912 2.62469 2.04564 2.62138 2.04289 2.57193 2.03267 2.06590 2.06441 2.06932 2.03542 2.62874 2.04562 2.03748 2.01033 2.22555 2.19461 1.86070 2.11835 1.84263 2.05144 2.01718 2.21446 1.98775 1.93998 1.86612 1.89947 1.88279 1.88401 1.98848 1.90258 1.82620 1.93545 1.91632 1.88964 2.11935 2.08996 2.07112 1.97876 1.85948 1.92595 1.92051 1.92331 1.85048 2.10692 2.09149 2.08460 2.11114 2.07659 2.09542 2.07924 2.10016 2.10378 1.84210 2.13794 2.30287 1.93661 1.94399 1.93432 1.88155 1.88417 1.88077 1.94894 2.12518 2.20885 1.85584 1.85653 1.96863 1.85032 1.95899 1.96474 2.08130 2.09712 2.10477 2.08083 2.08577 2.11659 1.93012 2.12409 2.22897 -1.33963 0.81342 2.86564 1.51931 -0.65262 -2.67081 2.72563 -0.40214 -0.49915 2.65627 3.09303 -0.07129 0.02188 3.14074 -3.08881 0.03174 -0.01605 3.10450 3.03921 -0.11797 1.73125 -1.49111 0.00326 -3.11607 0.01133 -3.13359 -0.88309 -3.05801 1.18532 2.27383 0.09891 -1.94095 1.02795 -3.14025 -1.13900 -3.10105 -0.98606 1.01519 -1.01355 1.10144 3.10269 3.07408 -0.08812 0.01240 3.13338 -3.07574 0.07425 -0.01268 3.13731 3.13062 -1.05629 1.03746 1.05031 -3.13660 -1.04285 -0.98419 1.11209 -3.07734 -0.00705 3.13023 -3.12811 0.00916 -3.09115 -0.99514 1.09095 0.03010 2.12611 -2.07099 0.00760 -3.13138 3.14070 0.00172 -3.14067 0.00176 0.00525 -3.13550 -0.02081 3.12436 -3.13663 0.00854 3.14042 -0.00201 -0.00380 3.13696 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00006 0.00002 -0.00001 -0.00001 -0.00003 -0.00007 -0.00000 -0.00002 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00000 -0.00003 0.00000 0.00006 0.00003 -0.00000 -0.00002 -0.00004 -0.00004 -0.00006 0.00008 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00014 -0.00018 -0.00015 -0.00020 -0.00019 -0.00012 -0.00011 0.00003 0.00002 -0.00004 -0.00005 -0.00007 -0.00007 0.00000 -0.00000 -0.00001 -0.00002 0.00005 0.00007 0.00004 0.00004 -0.00006 -0.00004 -0.00006 -0.00009 -0.00007 -0.00005 -0.00008 -0.00006 -0.00016 -0.00014 -0.00013 -0.00009 -0.00007 -0.00006 -0.00017 -0.00015 -0.00014 0.00002 -0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00006 -0.00004 -0.00004 -0.00007 -0.00004 -0.00000 -0.00001 0.00002 0.00001 0.00005 0.00006 0.00005 0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00006 0.00004 0.00008 0.00006 0.00002 0.00001 0.00001 -0.00000 0.00006 0.00004 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00006 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00000 -0.00005 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00008 -0.00001 -0.00000 0.00002 0.00004 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00009 -0.00010 0.00001 -0.00004 -0.00006 0.00004 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00000 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00002 0.00002 0.00009 0.00006 0.00009 0.00013 0.00017 0.00012 -0.00007 0.00001 0.00002 0.00010 -0.00005 0.00003 -0.00012 -0.00005 -0.00000 -0.00005 0.00007 0.00003 0.00002 -0.00008 0.00026 0.00019 0.00001 0.00006 -0.00009 -0.00001 0.00001 0.00006 -0.00002 0.00010 0.00015 0.00007 0.00001 -0.00004 -0.00003 -0.00003 -0.00008 -0.00007 0.00004 -0.00001 -0.00000 -0.00007 -0.00004 0.00001 0.00003 0.00003 0.00011 -0.00003 0.00005 -0.00006 -0.00003 -0.00007 0.00003 0.00007 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00000 -0.00005 -0.00007 -0.00003 -0.00002 -0.00004 -0.00000 0.00004 0.00002 -0.00004 -0.00006 0.00003 0.00001 0.00001 -0.00001 0.00013 0.00004 0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00007 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00005 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00000 -0.00002 0.00002 0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00005 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00008 0.00008 0.00011 -0.00001 -0.00001 -0.00003 -0.00027 -0.00018 -0.00010 -0.00001 -0.00002 0.00004 -0.00016 -0.00010 -0.00007 -0.00012 0.00008 0.00002 0.00002 -0.00009 0.00031 0.00027 0.00004 0.00010 -0.00015 -0.00005 -0.00005 -0.00004 -0.00010 0.00005 0.00007 0.00001 -0.00015 -0.00017 -0.00016 -0.00012 -0.00014 -0.00013 -0.00014 -0.00016 -0.00015 -0.00005 -0.00004 -0.00000 -0.00000 0.00003 0.00009 -0.00001 0.00005 -0.00007 -0.00006 -0.00008 -0.00001 0.00000 -0.00001 -0.00006 -0.00005 -0.00007 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00005 0.00002 0.00001 0.00000 -0.00000 0.00019 0.00008 0.00013 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 3.33254 2.55275 2.57370 2.56778 2.67876 2.73538 2.66466 2.63146 2.60265 2.40501 2.65772 2.47530 2.62774 2.87144 2.06482 2.06528 2.88270 2.07033 2.06533 2.65709 2.64393 2.88985 2.07162 2.06631 2.63593 2.83908 2.62471 2.04565 2.62141 2.04289 2.57193 2.03267 2.06590 2.06441 2.06931 2.03543 2.62871 2.04562 2.03748 2.01036 2.22555 2.19461 1.86071 2.11838 1.84264 2.05144 2.01717 2.21448 1.98771 1.93997 1.86610 1.89949 1.88280 1.88404 1.98850 1.90261 1.82619 1.93543 1.91630 1.88965 2.11938 2.08994 2.07110 1.97872 1.85943 1.92598 1.92054 1.92332 1.85050 2.10693 2.09148 2.08460 2.11114 2.07659 2.09542 2.07923 2.10017 2.10378 1.84210 2.13793 2.30288 1.93662 1.94397 1.93431 1.88156 1.88419 1.88077 1.94893 2.12517 2.20886 1.85582 1.85651 1.96862 1.85032 1.95902 1.96476 2.08131 2.09711 2.10477 2.08082 2.08577 2.11659 1.93012 2.12408 2.22898 -1.33955 0.81351 2.86575 1.51930 -0.65263 -2.67084 2.72536 -0.40231 -0.49925 2.65626 3.09302 -0.07125 0.02171 3.14064 -3.08888 0.03162 -0.01597 3.10453 3.03923 -0.11806 1.73155 -1.49084 0.00330 -3.11597 0.01118 -3.13363 -0.88314 -3.05804 1.18522 2.27388 0.09898 -1.94094 1.02779 -3.14042 -1.13916 -3.10117 -0.98620 1.01506 -1.01369 1.10128 3.10254 3.07403 -0.08817 0.01239 3.13338 -3.07571 0.07434 -0.01269 3.13736 3.13054 -1.05635 1.03738 1.05030 -3.13660 -1.04286 -0.98425 1.11204 -3.07741 -0.00705 3.13024 -3.12812 0.00917 -3.09115 -0.99515 1.09097 0.03010 2.12610 -2.07096 0.00761 -3.13138 3.14066 0.00167 -3.14065 0.00177 0.00525 -3.13550 -0.02061 3.12445 -3.13650 0.00856 3.14040 -0.00203 -0.00381 3.13695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001012 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.382503e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7635 1.3508 1.3619 1.3588 1.4175 1.4475 1.4101 1.3925 1.3773 1.2727 1.4064 1.3099 1.3905 1.5195 1.0927 1.0929 1.5254 1.0956 1.0929 1.406 1.3991 1.5292 1.0963 1.0934 1.3949 1.5024 1.3889 1.0825 1.3872 1.0811 1.361 1.0756 1.0932 1.0924 1.095 1.0771 1.3911 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.1835 127.5147 125.7417 106.6104 121.3725 105.5752 117.5391 115.576 126.8795 113.8897 111.1525 106.9209 108.8316 107.876 107.9458 113.9314 109.0099 104.6334 110.8934 109.7973 108.2682 121.43 119.746 118.6662 113.3745 106.5403 110.3489 110.0371 110.1975 106.0247 120.7177 119.8333 119.4385 120.9593 118.9801 120.0589 119.1317 120.33 120.5378 105.5446 122.4947 131.9445 110.9598 111.3824 110.8286 107.8049 107.9552 107.76 111.666 121.7639 126.5576 106.3321 106.3714 112.794 106.0156 112.242 112.5712 119.2495 120.1559 120.5944 119.2226 119.5059 121.2715 110.5876 121.7013 127.7107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -76.7553 46.6058 164.189 87.05 -37.3923 -153.0261 156.1671 -23.0407 -28.5991 152.193 177.2176 -4.0846 1.2533 179.9511 -176.9758 1.8188 -0.9196 177.875 174.1342 -6.7591 99.1932 -85.4342 0.1866 -178.5375 0.6493 -179.5413 -50.5972 -175.2109 67.9137 130.2809 5.6673 -111.2082 58.8969 -179.9229 -65.2599 -177.677 -56.4968 58.1661 -58.0722 63.108 177.771 176.1316 -5.0492 0.7104 179.5296 -176.2269 4.2545 -0.7267 179.7547 179.3711 -60.5209 59.442 60.1781 -179.7139 -59.751 -56.3897 63.7183 -176.3189 -0.4038 179.3488 -179.2277 0.5249 -177.1101 -57.0174 62.5068 1.7244 121.8171 -118.6588 0.4352 -179.4151 179.9486 0.0983 -179.9472 0.1009 0.3008 -179.6512 -1.1922 179.0128 -179.7154 0.4896 179.933 -0.1152 -0.2175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0458062544 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.153257 0.000000 6.052343 2.147517 0.000000 6.032741 2.145872 2.150568 0.000000 7.491855 6.460277 4.600634 5.896252 0.000000 8.044917 5.771328 3.919509 4.343716 2.890355 0.000000 5.899921 4.183860 2.923776 2.894748 3.513874 2.272815 0.000000 9.927914 7.503945 5.791531 5.719683 4.706416 2.206129 4.063226 0.000000 6.698536 4.797118 3.049080 3.686462 2.435553 1.396096 1.265318 3.541937 0.000000 6.625628 5.069026 3.216990 4.562405 1.399600 2.463457 2.489294 4.619311 1.512531 0.000000 7.167986 7.112654 5.498490 6.539188 1.421991 3.665650 3.865937 5.288243 3.103415 2.384693 0.000000 4.509277 3.642800 2.948352 2.962148 4.004801 3.583311 1.392532 5.443030 2.325916 2.918196 4.119309 0.000000 7.639210 7.667834 6.117341 6.712722 2.476003 3.490161 3.831446 4.619443 3.263316 3.239400 1.519366 4.309677 0.000000 3.984516 2.353958 2.354147 2.352151 4.919877 4.513497 2.432233 6.398312 3.277695 3.649890 5.220504 1.399408 5.622336 0.000000 3.982099 4.755300 4.257709 4.258364 4.256528 4.380065 2.410830 6.127632 3.168451 3.525821 3.892562 1.392220 3.959442 2.401870 0.000000 2.692926 2.699553 3.433289 3.419440 5.844351 5.828604 3.697348 7.732625 4.529914 4.672759 5.954062 2.419353 6.439243 1.388193 2.771652 0.000000 9.169749 6.596829 4.559803 5.318279 3.009619 1.380765 3.568403 2.245436 2.495016 2.941059 4.052172 4.802967 4.050698 5.613482 5.604344 6.922463 0.000000 9.117463 8.657716 6.913416 7.504768 3.033442 3.597370 4.700566 4.074548 3.931501 4.010302 2.547226 5.483098 1.520469 6.782417 5.335686 7.742058 3.742215 0.000000 8.642753 6.463960 4.850670 4.702382 4.050509 1.367152 2.803649 1.296997 2.455745 3.740753 4.543217 4.171923 3.918076 5.175037 4.856326 6.484767 2.202884 3.805959 0.000000 5.188199 1.334311 1.343139 1.337196 5.347357 4.483756 2.862026 6.246021 3.503766 3.957877 5.985569 2.503252 6.429434 1.497306 3.774290 2.499915 5.400634 7.375448 5.164902 0.000000 2.698993 4.940354 4.938755 4.931358 5.294077 5.722526 3.681774 7.506169 4.448870 4.573950 4.827225 2.415943 5.047009 2.778384 1.382852 2.406905 6.911439 6.506155 6.229712 4.275669 0.000000 1.729127 4.082762 4.595736 4.583370 5.995073 6.325972 4.171035 8.204815 4.993046 5.051889 5.776272 2.780153 6.187075 2.395235 2.389060 1.383228 7.475221 7.612939 6.922297 3.768516 1.384618 0.000000 10.219596 7.567419 5.629652 6.033952 4.179928 2.175122 4.408027 1.375487 3.541164 4.230816 5.027133 5.750981 4.682811 6.618178 6.509973 7.962302 1.354460 4.025413 2.129438 6.359127 7.868588 8.500883 0.000000 5.633522 4.644815 3.121167 4.502964 2.069968 3.373826 2.635740 5.556538 2.138130 1.094568 2.586845 2.493813 3.592444 3.070882 2.935555 3.860835 4.013855 4.659869 4.551038 3.655938 3.752551 4.140328 5.284497 0.000000 7.163428 4.906012 2.879864 4.571563 2.017865 2.785851 3.117141 4.859016 2.128091 1.093623 3.279706 3.587256 4.213148 3.994931 4.411935 5.041630 2.888363 4.771663 4.145236 3.928328 5.376283 5.636154 4.239203 1.753376 0.000000 6.157116 6.642568 5.277892 6.296348 2.072567 4.183625 3.762428 5.992837 3.281275 2.510956 1.096822 3.634079 2.160817 4.648858 3.193676 5.179022 4.783567 3.488619 5.075670 5.605043 3.921261 4.859897 5.837725 2.227263 3.463423 0.000000 7.881312 8.034001 6.388702 7.571752 2.013936 4.551585 4.947241 6.017952 4.117832 3.225182 1.092392 5.165554 2.139977 6.206296 4.865815 6.857172 4.695089 2.776780 5.426181 6.958821 5.667624 6.611053 5.617180 3.407358 3.940391 1.757481 0.000000 7.599752 8.312443 6.928429 7.439544 3.365520 4.526983 4.568269 5.555839 4.192530 4.123212 2.104509 4.816059 1.093335 6.134931 4.154340 6.773308 5.140189 2.149153 4.841947 7.115451 5.043597 6.298997 5.716921 4.263772 5.138533 2.406208 2.426325 0.000000 7.130345 6.991531 5.564794 5.870875 2.818795 2.973973 2.980337 4.130903 2.678351 3.111603 2.172209 3.532206 1.093458 4.905837 3.246746 5.787242 3.861451 2.157018 3.226094 5.718861 4.462942 5.595616 4.448839 3.434928 4.132120 2.510184 3.061138 1.737958 0.000000 4.832124 5.726418 4.985323 4.981431 4.022393 4.202876 2.634732 5.752778 3.192531 3.613274 3.395095 2.143516 3.141221 3.384085 1.081848 3.853362 5.409526 4.523603 4.537182 4.643868 2.133267 3.367736 6.201658 3.232119 4.633008 2.826978 4.346898 3.213802 2.408837 0.000000 2.822846 2.356825 3.686864 3.667478 6.683373 6.636539 4.580258 8.533253 5.373454 5.455219 6.897984 3.403517 7.465567 2.152467 3.852275 1.080720 7.661629 8.744390 7.318792 2.716656 3.380587 2.134588 8.715627 4.645928 5.659053 6.122958 7.767655 7.824309 6.830663 4.933936 0.000000 9.247163 6.610794 4.480276 5.644763 2.718384 2.169867 4.038962 3.299109 2.842785 2.736443 3.987782 5.099712 4.353374 5.777609 5.913041 7.022863 1.075509 4.112294 3.235073 5.513608 7.131353 7.608262 2.214110 3.808283 2.379841 4.712971 4.484426 5.435228 4.355823 5.805053 7.698372 0.000000 9.570427 9.223915 7.570811 7.895065 4.043986 4.061833 5.110183 4.063044 4.525319 4.874579 3.487410 5.937093 2.163600 7.291962 5.717265 8.253602 4.313018 1.090100 3.897398 7.912154 6.895724 8.072291 4.305200 5.501343 5.669055 4.306946 3.758059 2.484311 2.484686 4.806401 9.283857 4.869671 0.000000 9.387921 8.303791 6.429808 7.077159 2.798904 2.883721 4.446237 3.243410 3.515019 3.673554 2.856945 5.425559 2.181960 6.641642 5.555852 7.732319 2.763129 1.090203 3.154961 7.018474 6.816833 7.797793 2.991011 4.523468 4.252322 3.865946 3.191285 3.073825 2.546267 4.885676 8.680653 3.168796 1.757501 0.000000 9.724572 9.441877 7.646878 8.425500 3.360829 4.485357 5.632918 4.956491 4.776752 4.569713 2.799210 6.326480 2.166521 7.586437 6.110738 8.481686 4.406633 1.091752 4.809641 8.196094 7.185969 8.296140 4.707866 5.179602 5.250477 3.783610 2.583644 2.503883 3.068837 5.305455 9.470055 4.573760 1.759485 1.759295 0.000000 8.196301 6.356978 5.033137 4.484823 4.609082 2.143983 2.623736 2.118659 2.758728 4.191046 4.864748 3.873343 4.075825 4.920281 4.440150 6.157027 3.231959 4.189896 1.077342 5.062755 5.777108 6.508565 3.180784 4.807348 4.743143 5.232007 5.823000 4.841789 3.175256 4.096605 7.020699 4.220538 4.110832 3.779838 5.263484 0.000000 2.855498 5.994925 5.991169 5.982188 5.800564 6.455573 4.545826 8.149574 5.238756 5.293521 5.088638 3.391258 5.214836 3.859513 2.136940 3.389399 7.628785 6.707596 6.898187 5.356787 1.081149 2.149669 8.546809 4.477632 6.171676 4.134465 5.810474 4.980152 4.734465 2.450813 4.275155 7.859406 7.031406 7.174659 7.309216 6.406085 0.000000 11.260317 8.460695 6.487462 6.962995 4.917314 3.228878 5.473136 2.149200 4.565284 5.102819 5.797766 6.807162 5.481449 7.637184 7.566986 8.984512 2.184460 4.611494 3.153647 7.299149 8.920757 9.546397 1.077795 6.184054 4.992114 6.684718 6.249655 6.492274 5.373187 7.239656 9.709290 2.715778 4.854922 3.547736 5.126963 4.167363 9.587700 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3745147 0.1557132 0.1245096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.188282 0.000000 6.108871 2.171237 0.000000 6.089641 2.169280 2.173098 0.000000 7.515811 6.468852 4.597241 5.958770 0.000000 8.111669 5.850627 3.963468 4.443693 2.916704 0.000000 5.956308 4.229851 2.940861 2.953746 3.547771 2.295092 0.000000 10.024542 7.675999 5.906375 5.917035 4.706486 2.223676 4.121186 0.000000 6.749044 4.837591 3.062412 3.749697 2.462283 1.410071 1.272675 3.575066 0.000000 6.658105 5.064752 3.196828 4.596118 1.417533 2.479335 2.499932 4.638835 1.519492 0.000000 7.173882 7.129642 5.510418 6.612805 1.447515 3.693663 3.903209 5.272370 3.135047 2.418873 0.000000 4.551919 3.674143 2.964283 3.010990 4.021912 3.612598 1.406425 5.506926 2.336963 2.920270 4.133961 0.000000 7.636535 7.677240 6.110103 6.769154 2.492729 3.478417 3.833362 4.558335 3.257501 3.245262 1.525447 4.297225 0.000000 4.021459 2.377905 2.379304 2.381319 4.935254 4.560815 2.453031 6.498546 3.299824 3.652522 5.234322 1.406046 5.614028 0.000000 4.022105 4.789502 4.277263 4.316086 4.263800 4.395955 2.426563 6.156580 3.175105 3.528535 3.887226 1.399123 3.930302 2.412861 0.000000 2.724476 2.711724 3.462412 3.442888 5.856192 5.878898 3.726049 7.831773 4.557202 4.679540 5.960133 2.434404 6.428852 1.394880 2.789917 0.000000 9.235622 6.630474 4.558372 5.371670 3.068703 1.392502 3.588341 2.262061 2.513722 2.967138 4.130763 4.830682 4.107702 5.643922 5.635156 6.959229 0.000000 9.121164 8.660643 6.889742 7.549222 3.032643 3.545564 4.683590 3.945037 3.901666 3.997472 2.552755 5.463597 1.529236 6.768679 5.307469 7.730650 3.766305 0.000000 8.728994 6.635914 4.970568 4.905318 4.040473 1.377274 2.857410 1.309870 2.480729 3.752168 4.509172 4.227946 3.824676 5.271615 4.869910 6.577713 2.220908 3.654771 0.000000 5.221963 1.350824 1.361934 1.358800 5.362196 4.550354 2.890792 6.393433 3.533711 3.953883 6.006776 2.517131 6.434083 1.502397 3.792621 2.502574 5.429563 7.371844 5.313374 0.000000 2.731562 4.968640 4.963327 4.982658 5.296074 5.745997 3.703557 7.543772 4.462173 4.578502 4.811685 2.426111 5.015688 2.788483 1.388926 2.421297 6.946644 6.480039 6.253666 4.290791 0.000000 1.763502 4.098585 4.620567 4.615564 5.997441 6.360044 4.193027 8.269870 5.010600 5.055129 5.765992 2.788420 6.162194 2.398725 2.398391 1.387176 7.508831 7.591112 6.977322 3.773447 1.391069 0.000000 10.302787 7.662944 5.680389 6.150839 4.209514 2.192529 4.448941 1.390541 3.569728 4.253954 5.066746 5.798912 4.700616 6.682257 6.545865 8.029333 1.361006 3.996908 2.151157 6.442336 7.910147 8.552191 0.000000 5.659157 4.619938 3.091687 4.516971 2.078731 3.385819 2.637964 5.574592 2.138829 1.092656 2.610411 2.483351 3.589820 3.057680 2.931708 3.854788 4.035799 4.645903 4.560198 3.631453 3.751442 4.135495 5.305794 0.000000 7.215545 4.904781 2.859406 4.593357 2.026245 2.788301 3.121250 4.873628 2.126692 1.092910 3.312814 3.595659 4.214647 4.009046 4.423593 5.064071 2.878727 4.746952 4.160438 3.927956 5.395011 5.656689 4.238953 1.767552 0.000000 6.157076 6.638409 5.273691 6.351671 2.080554 4.207430 3.795310 5.987441 3.305178 2.530511 1.095571 3.643421 2.172393 4.650242 3.191586 5.173539 4.845311 3.500590 5.053436 5.607146 3.906342 4.843977 5.873180 2.241697 3.485122 0.000000 7.897312 8.046683 6.395890 7.641482 2.022160 4.564493 4.982646 5.971582 4.142597 3.255114 1.092924 5.185519 2.156574 6.224765 4.872100 6.870741 4.758007 2.786173 5.369464 6.978177 5.665862 6.612674 5.631899 3.438831 3.969817 1.773536 0.000000 7.593973 8.324287 6.928379 7.495276 3.393375 4.515027 4.571405 5.479651 4.191820 4.142406 2.116824 4.805754 1.096262 6.128301 4.125279 6.764281 5.198012 2.165445 4.736907 7.121780 5.010563 6.274519 5.729622 4.277949 5.155864 2.435091 2.461347 0.000000 7.117833 6.977483 5.525126 5.902976 2.807233 2.940549 2.951125 4.088806 2.635356 3.075225 2.163946 3.491515 1.093447 4.869423 3.199944 5.753761 3.890169 2.165370 3.138841 5.695600 4.420699 5.554104 4.463485 3.388426 4.090073 2.503023 3.065108 1.749064 0.000000 4.877901 5.757995 4.989633 5.041783 4.010369 4.190389 2.636914 5.740009 3.176903 3.597504 3.370354 2.144061 3.094567 3.391961 1.082508 3.872415 5.423833 4.479988 4.503179 4.658449 2.146425 3.382557 6.211760 3.214177 4.621465 2.816292 4.335729 3.170105 2.353950 0.000000 2.862721 2.348487 3.707174 3.667046 6.686707 6.683798 4.602684 8.639641 5.395049 5.453407 6.899207 3.414345 7.452350 2.153443 3.870956 1.081051 7.687588 8.728667 7.420360 2.705382 3.400385 2.148686 8.778765 4.632555 5.672861 6.111575 7.775436 7.814263 6.793684 4.953455 0.000000 9.278722 6.558000 4.399004 5.615622 2.808706 2.169195 4.025553 3.319182 2.837826 2.753423 4.106895 5.092161 4.453729 5.755748 5.926427 7.010541 1.075642 4.201016 3.247853 5.466348 7.146646 7.607941 2.228539 3.818508 2.342750 4.797127 4.603079 5.542624 4.402509 5.814650 7.666808 0.000000 9.569965 9.202664 7.516312 7.902602 4.036242 3.958563 5.054399 3.855652 4.458208 4.840372 3.498564 5.891965 2.174802 7.252773 5.674919 8.224219 4.286803 1.093228 3.672145 7.878939 6.862929 8.040195 4.220988 5.471404 5.617510 4.328499 3.784872 2.515625 2.493083 4.755897 9.249893 4.911651 0.000000 9.372620 8.284796 6.377626 7.109438 2.748996 2.822074 4.417368 3.149100 3.463524 3.616726 2.829900 5.390166 2.179485 6.608857 5.515065 7.700028 2.770694 1.092440 3.033369 6.995691 6.775784 7.756569 2.972196 4.465489 4.177699 3.838986 3.156485 3.081437 2.544934 4.833400 8.641167 3.226370 1.766052 0.000000 9.734024 9.463118 7.649152 8.488921 3.383422 4.458658 5.636346 4.830165 4.773362 4.588084 2.814354 6.323967 2.174519 7.591548 6.091800 8.485835 4.457357 1.095035 4.674058 8.213264 7.165833 8.284798 4.690374 5.196023 5.262953 3.806021 2.603053 2.511895 3.077180 5.265645 9.471386 4.707706 1.769839 1.767008 0.000000 8.287179 6.582757 5.191678 4.754094 4.569968 2.149157 2.690412 2.134620 2.777573 4.189144 4.780492 3.938969 3.913826 5.043395 4.439891 6.272002 3.247794 3.978256 1.077099 5.257438 5.790702 6.569594 3.203816 4.803385 4.757966 5.166787 5.716639 4.657460 3.023672 4.031856 7.153020 4.228048 3.815730 3.623344 5.061900 0.000000 2.874519 6.021825 6.015366 6.038437 5.801710 6.477296 4.571929 8.174053 5.254093 5.301169 5.067976 3.405447 5.184494 3.870974 2.147440 3.401510 7.669132 6.685794 6.907163 5.373257 1.082496 2.153990 8.586391 4.481673 6.192175 4.119125 5.804911 4.946098 4.703258 2.474941 4.293654 7.888336 7.011748 7.139438 7.286881 6.394300 0.000000 11.341475 8.543977 6.526871 7.066042 4.954411 3.247359 5.511773 2.161433 4.594156 5.128636 5.849938 6.853157 5.519294 7.695833 7.604853 9.046694 2.193171 4.612583 3.174749 7.372322 8.963499 9.595889 1.078189 6.207713 4.991293 6.729348 6.277919 6.525746 5.405479 7.254965 9.765615 2.739997 4.804979 3.564332 5.137955 4.190861 9.630266 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3717819 0.1534792 0.1230851 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= 623 622 622 622 623 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2173.3176841277 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 -0.0463378629 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2161.3287784554 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 -0.0455114210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2166.2972125054 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 -0.0450675931 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2170.5284801724 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 -0.0458358076 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2174.5300625738 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 -0.0466084381 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2172.5478068576 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 -0.0462522364 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2171.3735883141 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 -0.0462145133 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2171.3933767331 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 -0.0462449047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2171.5735448720 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 -0.0462532397 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2171.2997509358 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 -0.0462124822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2171.3130267221 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 -0.0462127740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2171.3014166230 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 -0.0462148696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.32D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.98D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 622 622 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69799095590 -1579.89717605813 -0.199185102231 -1580.17125956444 -0.274083506311 -1580.19358662039 -0.022327055945 -1580.20461858394 -0.011031963552 -1580.20507394341 -0.000455359471 -1580.20514339162 -0.000069448209 -1580.20514897103 -0.000005579415 -1580.20514930469 -0.000000333654 -1580.20514936976 -0.000000065077 -1580.20514937390 -0.000000004138 -1580.20514937445 -0.000000000550 -1580.20514937449 -0.000000000043 -1580.20514937450 -0.000000000004 -1580.20514937457 -0.000000000068 -1580.20514937 15 1.575504431125e+03 -8.084931044344e+03 2.744607866928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. 7.51819653e-01 2.13847274e+00 1.13129944e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014684934 0.005288441 -0.000775906 -0.012522529 -0.008803732 -0.005070218 0.011048098 -0.001644635 -0.011958989 0.006933946 -0.010521717 0.012407413 0.008955650 0.000083406 -0.008757715 -0.001780390 0.000359377 -0.001452730 -0.001010359 -0.004055662 0.007484228 0.011772782 -0.003841334 0.009920016 -0.001236114 0.001374756 -0.004933649 -0.010035583 -0.008313403 -0.002533918 -0.004049569 0.012833673 0.003082618 -0.001131944 0.001466466 -0.000243313 -0.001684422 0.000409772 0.004374853 -0.001388001 0.000838785 0.000931002 0.002516243 0.004816246 0.003020555 -0.004623466 -0.003179036 -0.002049898 0.002900203 -0.001217159 -0.010431979 0.003794931 -0.000462105 0.000185893 -0.010219486 0.003524761 0.012220724 -0.005170187 0.014096105 0.001872010 0.000657936 0.004689896 0.001597681 0.007442709 -0.003113562 0.000289031 0.010807391 -0.003086256 -0.007519578 0.000640124 0.000651437 0.001346167 0.001439599 -0.000864983 0.000822540 -0.000381840 -0.001924152 -0.000056543 0.001484053 -0.000221290 -0.001346818 -0.000546572 0.002179538 0.000455386 -0.000744938 -0.001716214 -0.001144034 0.001601911 -0.000313990 -0.000793791 0.000561378 -0.001395247 -0.000419095 -0.001438799 0.000861923 0.000324081 0.000720848 0.000208700 0.002278546 -0.000682143 -0.002029187 -0.000736926 0.000689582 0.001630746 -0.001681268 -0.000364838 0.000469234 -0.000684006 -0.000791730 0.000963225 0.000172208 0.000520458 -0.000042826 -0.000194579 0.014684934 0.005150595 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20910672329 -1580.20910824485 -0.000001521557 -1580.20910824026 0.000000004588 -1580.20910826632 -0.000000026065 -1580.20910826639 -0.000000000068 -1580.20910826665 -0.000000000263 -1580.20910826671 -0.000000000055 -1580.20910826667 0.000000000033 -1580.20910827 8 1.574852916922e+03 -8.057705345562e+03 2.731378912861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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) PT110205.800S Sun Dec 12 21:48:50 2021 8.05103677e-01 2.15266219e+00 1.09900114e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2091083 3.628E-9 9.763E-6 -12.8270406,7.8071913,5.0198494,3.13661,-8.136584,6.7569906 C01 [X(C15H15Cl1F3N3O1)] -0.882124 2.1700648 -1.001312 -0.000002797 -0.000000232 0.000006811 -0.000023309 -0.000012272 -0.000020151 0.000000431 0.000000722 -0.000012565 0.000001053 -0.000006583 -0.000009235 0.000006523 0.000016004 0.000009785 0.000010633 0.000011720 0.000004679 -0.000017202 0.000002032 0.000000040 -0.000005994 -0.000011821 -0.000012087 0.000009465 0.000015033 0.000002262 -0.000014995 -0.000013044 -0.000012452 0.000001518 0.000001505 -0.000003777 0.000018277 0.000003824 0.000004571 -0.000003258 -0.000000857 0.000016867 -0.000016842 -0.000021771 -0.000012020 0.000012330 -0.000021533 0.000004453 -0.000001199 -0.000010880 -0.000005374 0.000002984 -0.000010793 -0.000006198 0.000006803 -0.000002124 0.000004086 -0.000002342 -0.000010325 -0.000015033 0.000018900 0.000038195 0.000009360 -0.000021739 -0.000005787 -0.000000656 0.000015379 0.000015548 0.000011742 0.000001266 0.000010345 -0.000009066 0.000001407 0.000007109 0.000000084 -0.000000026 0.000011242 0.000000578 0.000000432 0.000004314 0.000012232 -0.000000191 0.000006308 0.000010997 -0.000001129 -0.000003598 0.000005039 0.000001396 -0.000000866 0.000005849 0.000004923 -0.000002536 0.000003944 0.000000155 0.000004033 -0.000001494 -0.000002130 0.000003495 -0.000006966 0.000000826 -0.000004605 0.000005467 -0.000001117 -0.000002847 0.000001862 -0.000003461 -0.000001397 0.000008901 0.000000210 -0.000005562 -0.000004283 0.000001475 -0.000003893 0.000009868 0.000001345 0.000001897 -0.000008118 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization triflumizole_E CONF7 water EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7635 1.3508 1.3619 1.3588 1.4175 1.4475 1.4101 1.3925 1.3773 1.2727 1.4064 1.3099 1.3905 1.5195 1.0927 1.0929 1.5254 1.0956 1.0929 1.406 1.3991 1.5292 1.0963 1.0934 1.3949 1.5024 1.3889 1.0825 1.3872 1.0811 1.361 1.0756 1.0932 1.0924 1.095 1.0771 1.3911 1.0825 1.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.1835 127.5147 125.7417 106.6104 121.3725 105.5752 117.5391 115.576 126.8795 113.8897 111.1525 106.9209 108.8316 107.876 107.9458 113.9314 109.0099 104.6334 110.8934 109.7973 108.2682 121.43 119.746 118.6662 113.3745 106.5403 110.3489 110.0371 110.1975 106.0247 120.7177 119.8333 119.4385 120.9593 118.9801 120.0589 119.1317 120.33 120.5378 105.5446 122.4947 131.9445 110.9598 111.3824 110.8286 107.8049 107.9552 107.76 111.666 121.7639 126.5576 106.3321 106.3714 112.794 106.0156 112.242 112.5712 119.2495 120.1559 120.5944 119.2226 119.5059 121.2715 110.5876 121.7013 127.7107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -76.7553 46.6058 164.189 87.05 -37.3923 -153.0261 156.1671 -23.0407 -28.5991 152.193 177.2176 -4.0846 1.2533 179.9511 -176.9758 1.8188 -0.9196 177.875 174.1342 -6.7591 99.1932 -85.4342 0.1866 -178.5375 0.6493 -179.5413 -50.5972 -175.2109 67.9137 130.2809 5.6673 -111.2082 58.8969 -179.9229 -65.2599 -177.677 -56.4968 58.1661 -58.0722 63.108 177.771 176.1316 -5.0492 0.7104 179.5296 -176.2269 4.2545 -0.7267 179.7547 179.3711 -60.5209 59.442 60.1781 -179.7139 -59.751 -56.3897 63.7183 -176.3189 -0.4038 179.3488 -179.2277 0.5249 -177.1101 -57.0174 62.5068 1.7244 121.8171 -118.6588 0.4352 -179.4151 179.9486 0.0983 -179.9472 0.1009 0.3008 -179.6512 -1.1922 179.0128 -179.7154 0.4896 179.933 -0.1152 -0.2175 179.7344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00220 0.00362 0.00439 0.00624 0.00707 0.00847 0.01068 0.01200 0.01495 0.01689 0.01783 0.01846 0.01988 0.02042 0.02337 0.02561 0.02651 0.02731 0.02798 0.03143 0.03321 0.03507 0.03909 0.04444 0.04475 0.04627 0.04957 0.05203 0.05828 0.05974 0.06146 0.06705 0.07165 0.07796 0.09751 0.10037 0.10537 0.10706 0.10855 0.11268 0.11346 0.11698 0.11968 0.12043 0.12108 0.12467 0.13488 0.14332 0.15200 0.15471 0.15740 0.17034 0.18249 0.18731 0.19205 0.19617 0.20852 0.21238 0.22315 0.23035 0.23401 0.23545 0.23701 0.24040 0.24452 0.25039 0.26719 0.27225 0.27326 0.29063 0.30249 0.31091 0.31158 0.31863 0.32344 0.32529 0.32716 0.32873 0.33121 0.33456 0.33536 0.33898 0.34332 0.34552 0.35117 0.36096 0.36213 0.36385 0.36471 0.37181 0.37629 0.37857 0.39277 0.39415 0.39748 0.40193 0.42238 0.43623 0.45341 0.46497 0.46598 0.47075 0.48576 0.50386 0.51173 0.57722 0.58471 0.87220 Angle between quadratic step and forces= 71.38 degrees. 1 2 0.00029769 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33254 2.55269 2.57368 2.56776 2.67875 2.73541 2.66465 2.63145 2.60267 2.40501 2.65776 2.47529 2.62774 2.87142 2.06482 2.06530 2.88268 2.07033 2.06533 2.65704 2.64396 2.88984 2.07163 2.06631 2.63594 2.83912 2.62469 2.04564 2.62138 2.04289 2.57193 2.03267 2.06590 2.06441 2.06932 2.03542 2.62874 2.04562 2.03748 2.01033 2.22555 2.19461 1.86070 2.11835 1.84263 2.05144 2.01718 2.21446 1.98775 1.93998 1.86612 1.89947 1.88279 1.88401 1.98848 1.90258 1.82620 1.93545 1.91632 1.88964 2.11935 2.08996 2.07112 1.97876 1.85948 1.92595 1.92051 1.92331 1.85048 2.10692 2.09149 2.08460 2.11114 2.07659 2.09542 2.07924 2.10016 2.10378 1.84210 2.13794 2.30287 1.93661 1.94399 1.93432 1.88155 1.88417 1.88077 1.94894 2.12518 2.20885 1.85584 1.85653 1.96863 1.85032 1.95899 1.96474 2.08130 2.09712 2.10477 2.08083 2.08577 2.11659 1.93012 2.12409 2.22897 -1.33963 0.81342 2.86564 1.51931 -0.65262 -2.67081 2.72563 -0.40214 -0.49915 2.65627 3.09303 -0.07129 0.02188 3.14074 -3.08881 0.03174 -0.01605 3.10450 3.03921 -0.11797 1.73125 -1.49111 0.00326 -3.11607 0.01133 -3.13359 -0.88309 -3.05801 1.18532 2.27383 0.09891 -1.94095 1.02795 -3.14025 -1.13900 -3.10105 -0.98606 1.01519 -1.01355 1.10144 3.10269 3.07408 -0.08812 0.01240 3.13338 -3.07574 0.07425 -0.01268 3.13731 3.13062 -1.05629 1.03746 1.05031 -3.13660 -1.04285 -0.98419 1.11209 -3.07734 -0.00705 3.13023 -3.12811 0.00916 -3.09115 -0.99514 1.09095 0.03010 2.12611 -2.07099 0.00760 -3.13138 3.14070 0.00172 -3.14067 0.00176 0.00525 -3.13550 -0.02081 3.12436 -3.13663 0.00854 3.14042 -0.00201 -0.00380 3.13696 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00010 -0.00000 0.00000 0.00004 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00006 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 -0.00007 0.00004 0.00001 0.00004 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00005 -0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00008 -0.00000 -0.00000 0.00004 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00007 0.00005 0.00002 0.00001 0.00002 -0.00000 -0.00003 0.00004 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00014 0.00014 0.00017 0.00019 0.00020 0.00017 -0.00032 -0.00023 -0.00009 0.00001 0.00009 0.00011 -0.00011 -0.00009 -0.00013 -0.00020 0.00007 -0.00001 -0.00010 -0.00020 0.00049 0.00044 0.00001 0.00008 -0.00008 -0.00003 -0.00006 -0.00003 -0.00010 0.00005 0.00007 0.00000 -0.00022 -0.00026 -0.00025 -0.00019 -0.00023 -0.00022 -0.00023 -0.00026 -0.00025 -0.00007 -0.00010 -0.00003 -0.00006 0.00006 0.00010 0.00002 0.00006 -0.00015 -0.00014 -0.00016 -0.00006 -0.00004 -0.00007 -0.00011 -0.00009 -0.00011 -0.00000 0.00000 0.00003 0.00004 0.00012 0.00010 0.00013 0.00008 0.00006 0.00010 0.00001 -0.00001 -0.00003 -0.00005 0.00003 0.00003 0.00003 0.00003 0.00012 0.00007 0.00009 0.00004 -0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00010 -0.00000 0.00000 0.00004 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00006 -0.00003 0.00001 -0.00001 -0.00000 -0.00002 -0.00007 0.00004 0.00001 0.00004 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00005 -0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00008 -0.00000 -0.00000 0.00004 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00007 0.00005 0.00002 0.00001 0.00002 -0.00000 -0.00003 0.00004 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00014 0.00014 0.00017 0.00019 0.00020 0.00017 -0.00032 -0.00023 -0.00009 0.00001 0.00009 0.00011 -0.00011 -0.00009 -0.00013 -0.00020 0.00007 -0.00001 -0.00010 -0.00020 0.00049 0.00044 0.00001 0.00008 -0.00008 -0.00003 -0.00006 -0.00003 -0.00010 0.00005 0.00007 0.00000 -0.00022 -0.00026 -0.00025 -0.00019 -0.00023 -0.00022 -0.00023 -0.00026 -0.00025 -0.00007 -0.00010 -0.00003 -0.00006 0.00006 0.00010 0.00002 0.00006 -0.00015 -0.00014 -0.00016 -0.00006 -0.00004 -0.00007 -0.00011 -0.00009 -0.00011 -0.00000 0.00000 0.00003 0.00004 0.00012 0.00010 0.00013 0.00008 0.00006 0.00010 0.00001 -0.00001 -0.00003 -0.00005 0.00003 0.00003 0.00003 0.00003 0.00012 0.00007 0.00009 0.00004 -0.00003 -0.00004 -0.00002 -0.00002 3.33256 2.55279 2.57368 2.56776 2.67879 2.73538 2.66466 2.63146 2.60263 2.40501 2.65772 2.47529 2.62773 2.87142 2.06481 2.06528 2.88270 2.07033 2.06533 2.65710 2.64392 2.88985 2.07163 2.06631 2.63592 2.83904 2.62473 2.04565 2.62142 2.04288 2.57193 2.03267 2.06590 2.06441 2.06931 2.03543 2.62869 2.04562 2.03748 2.01035 2.22557 2.19459 1.86071 2.11840 1.84264 2.05145 2.01716 2.21448 1.98767 1.93997 1.86612 1.89951 1.88280 1.88404 1.98849 1.90262 1.82621 1.93542 1.91629 1.88965 2.11938 2.08994 2.07111 1.97872 1.85941 1.92600 1.92053 1.92332 1.85050 2.10692 2.09145 2.08463 2.11115 2.07659 2.09542 2.07923 2.10017 2.10377 1.84209 2.13793 2.30288 1.93663 1.94398 1.93430 1.88156 1.88419 1.88077 1.94894 2.12517 2.20885 1.85582 1.85651 1.96862 1.85032 1.95901 1.96477 2.08129 2.09710 2.10479 2.08080 2.08578 2.11660 1.93012 2.12408 2.22899 -1.33949 0.81356 2.86581 1.51950 -0.65242 -2.67064 2.72531 -0.40236 -0.49923 2.65628 3.09312 -0.07118 0.02177 3.14065 -3.08894 0.03154 -0.01598 3.10450 3.03912 -0.11817 1.73173 -1.49066 0.00326 -3.11599 0.01125 -3.13362 -0.88314 -3.05804 1.18522 2.27388 0.09898 -1.94095 1.02772 -3.14051 -1.13925 -3.10124 -0.98629 1.01497 -1.01378 1.10118 3.10244 3.07401 -0.08823 0.01237 3.13332 -3.07568 0.07436 -0.01266 3.13737 3.13046 -1.05643 1.03730 1.05025 -3.13664 -1.04292 -0.98429 1.11200 -3.07746 -0.00705 3.13023 -3.12808 0.00920 -3.09104 -0.99504 1.09108 0.03018 2.12617 -2.07089 0.00760 -3.13139 3.14066 0.00167 -3.14064 0.00180 0.00528 -3.13547 -0.02069 3.12443 -3.13653 0.00859 3.14039 -0.00205 -0.00381 3.13693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001468 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.483361e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7635 1.3508 1.3619 1.3588 1.4175 1.4475 1.4101 1.3925 1.3773 1.2727 1.4064 1.3099 1.3905 1.5195 1.0927 1.0929 1.5254 1.0956 1.0929 1.406 1.3991 1.5292 1.0963 1.0934 1.3949 1.5024 1.3889 1.0825 1.3872 1.0811 1.361 1.0756 1.0932 1.0924 1.095 1.0771 1.3911 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.1835 127.5147 125.7417 106.6104 121.3725 105.5752 117.5391 115.576 126.8795 113.8897 111.1525 106.9209 108.8316 107.876 107.9458 113.9314 109.0099 104.6334 110.8934 109.7973 108.2682 121.43 119.746 118.6662 113.3745 106.5403 110.3489 110.0371 110.1975 106.0247 120.7177 119.8333 119.4385 120.9593 118.9801 120.0589 119.1317 120.33 120.5378 105.5446 122.4947 131.9445 110.9598 111.3824 110.8286 107.8049 107.9552 107.76 111.666 121.7639 126.5576 106.3321 106.3714 112.794 106.0156 112.242 112.5712 119.2495 120.1559 120.5944 119.2226 119.5059 121.2715 110.5876 121.7013 127.7107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -76.7553 46.6058 164.189 87.05 -37.3923 -153.0261 156.1671 -23.0407 -28.5991 152.193 177.2176 -4.0846 1.2533 179.9511 -176.9758 1.8188 -0.9196 177.875 174.1342 -6.7591 99.1932 -85.4342 0.1866 -178.5375 0.6493 -179.5413 -50.5972 -175.2109 67.9137 130.2809 5.6673 -111.2082 58.8969 -179.9229 -65.2599 -177.677 -56.4968 58.1661 -58.0722 63.108 177.771 176.1316 -5.0492 0.7104 179.5296 -176.2269 4.2545 -0.7267 179.7547 179.3711 -60.5209 59.442 60.1781 -179.7139 -59.751 -56.3897 63.7183 -176.3189 -0.4038 179.3488 -179.2277 0.5249 -177.1101 -57.0174 62.5068 1.7244 121.8171 -118.6588 0.4352 -179.4151 179.9486 0.0983 -179.9472 0.1009 0.3008 -179.6512 -1.1922 179.0128 -179.7154 0.4896 179.933 -0.1152 -0.2175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 627 A 604 A 604 965 627 89 89 2171.3014166230 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 -0.0462148696 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.188282 0.000000 6.108871 2.171237 0.000000 6.089641 2.169280 2.173098 0.000000 7.515811 6.468852 4.597241 5.958770 0.000000 8.111669 5.850627 3.963468 4.443693 2.916704 0.000000 5.956308 4.229851 2.940861 2.953746 3.547771 2.295092 0.000000 10.024542 7.675999 5.906375 5.917035 4.706486 2.223676 4.121186 0.000000 6.749044 4.837591 3.062412 3.749697 2.462283 1.410071 1.272675 3.575066 0.000000 6.658105 5.064752 3.196828 4.596118 1.417533 2.479335 2.499932 4.638835 1.519492 0.000000 7.173882 7.129642 5.510418 6.612805 1.447515 3.693663 3.903209 5.272370 3.135047 2.418873 0.000000 4.551919 3.674143 2.964283 3.010990 4.021912 3.612598 1.406425 5.506926 2.336963 2.920270 4.133961 0.000000 7.636535 7.677240 6.110103 6.769154 2.492729 3.478417 3.833362 4.558335 3.257501 3.245262 1.525447 4.297225 0.000000 4.021459 2.377905 2.379304 2.381319 4.935254 4.560815 2.453031 6.498546 3.299824 3.652522 5.234322 1.406046 5.614028 0.000000 4.022105 4.789502 4.277263 4.316086 4.263800 4.395955 2.426563 6.156580 3.175105 3.528535 3.887226 1.399123 3.930302 2.412861 0.000000 2.724476 2.711724 3.462412 3.442888 5.856192 5.878898 3.726049 7.831773 4.557202 4.679540 5.960133 2.434404 6.428852 1.394880 2.789917 0.000000 9.235622 6.630474 4.558372 5.371670 3.068703 1.392502 3.588341 2.262061 2.513722 2.967138 4.130763 4.830682 4.107702 5.643922 5.635156 6.959229 0.000000 9.121164 8.660643 6.889742 7.549222 3.032643 3.545564 4.683590 3.945037 3.901666 3.997472 2.552755 5.463597 1.529236 6.768679 5.307469 7.730650 3.766305 0.000000 8.728994 6.635914 4.970568 4.905318 4.040473 1.377274 2.857410 1.309870 2.480729 3.752168 4.509172 4.227946 3.824676 5.271615 4.869910 6.577713 2.220908 3.654771 0.000000 5.221963 1.350824 1.361934 1.358800 5.362196 4.550354 2.890792 6.393433 3.533711 3.953883 6.006776 2.517131 6.434083 1.502397 3.792621 2.502574 5.429563 7.371844 5.313374 0.000000 2.731562 4.968640 4.963327 4.982658 5.296074 5.745997 3.703557 7.543772 4.462173 4.578502 4.811685 2.426111 5.015688 2.788483 1.388926 2.421297 6.946644 6.480039 6.253666 4.290791 0.000000 1.763502 4.098585 4.620567 4.615564 5.997441 6.360044 4.193027 8.269870 5.010600 5.055129 5.765992 2.788420 6.162194 2.398725 2.398391 1.387176 7.508831 7.591112 6.977322 3.773447 1.391069 0.000000 10.302787 7.662944 5.680389 6.150839 4.209514 2.192529 4.448941 1.390541 3.569728 4.253954 5.066746 5.798912 4.700616 6.682257 6.545865 8.029333 1.361006 3.996908 2.151157 6.442336 7.910147 8.552191 0.000000 5.659157 4.619938 3.091687 4.516971 2.078731 3.385819 2.637964 5.574592 2.138829 1.092656 2.610411 2.483351 3.589820 3.057680 2.931708 3.854788 4.035799 4.645903 4.560198 3.631453 3.751442 4.135495 5.305794 0.000000 7.215545 4.904781 2.859406 4.593357 2.026245 2.788301 3.121250 4.873628 2.126692 1.092910 3.312814 3.595659 4.214647 4.009046 4.423593 5.064071 2.878727 4.746952 4.160438 3.927956 5.395011 5.656689 4.238953 1.767552 0.000000 6.157076 6.638409 5.273691 6.351671 2.080554 4.207430 3.795310 5.987441 3.305178 2.530511 1.095571 3.643421 2.172393 4.650242 3.191586 5.173539 4.845311 3.500590 5.053436 5.607146 3.906342 4.843977 5.873180 2.241697 3.485122 0.000000 7.897312 8.046683 6.395890 7.641482 2.022160 4.564493 4.982646 5.971582 4.142597 3.255114 1.092924 5.185519 2.156574 6.224765 4.872100 6.870741 4.758007 2.786173 5.369464 6.978177 5.665862 6.612674 5.631899 3.438831 3.969817 1.773536 0.000000 7.593973 8.324287 6.928379 7.495276 3.393375 4.515027 4.571405 5.479651 4.191820 4.142406 2.116824 4.805754 1.096262 6.128301 4.125279 6.764281 5.198012 2.165445 4.736907 7.121780 5.010563 6.274519 5.729622 4.277949 5.155864 2.435091 2.461347 0.000000 7.117833 6.977483 5.525126 5.902976 2.807233 2.940549 2.951125 4.088806 2.635356 3.075225 2.163946 3.491515 1.093447 4.869423 3.199944 5.753761 3.890169 2.165370 3.138841 5.695600 4.420699 5.554104 4.463485 3.388426 4.090073 2.503023 3.065108 1.749064 0.000000 4.877901 5.757995 4.989633 5.041783 4.010369 4.190389 2.636914 5.740009 3.176903 3.597504 3.370354 2.144061 3.094567 3.391961 1.082508 3.872415 5.423833 4.479988 4.503179 4.658449 2.146425 3.382557 6.211760 3.214177 4.621465 2.816292 4.335729 3.170105 2.353950 0.000000 2.862721 2.348487 3.707174 3.667046 6.686707 6.683798 4.602684 8.639641 5.395049 5.453407 6.899207 3.414345 7.452350 2.153443 3.870956 1.081051 7.687588 8.728667 7.420360 2.705382 3.400385 2.148686 8.778765 4.632555 5.672861 6.111575 7.775436 7.814263 6.793684 4.953455 0.000000 9.278722 6.558000 4.399004 5.615622 2.808706 2.169195 4.025553 3.319182 2.837826 2.753423 4.106895 5.092161 4.453729 5.755748 5.926427 7.010541 1.075642 4.201016 3.247853 5.466348 7.146646 7.607941 2.228539 3.818508 2.342750 4.797127 4.603079 5.542624 4.402509 5.814650 7.666808 0.000000 9.569965 9.202664 7.516312 7.902602 4.036242 3.958563 5.054399 3.855652 4.458208 4.840372 3.498564 5.891965 2.174802 7.252773 5.674919 8.224219 4.286803 1.093228 3.672145 7.878939 6.862929 8.040195 4.220988 5.471404 5.617510 4.328499 3.784872 2.515625 2.493083 4.755897 9.249893 4.911651 0.000000 9.372620 8.284796 6.377626 7.109438 2.748996 2.822074 4.417368 3.149100 3.463524 3.616726 2.829900 5.390166 2.179485 6.608857 5.515065 7.700028 2.770694 1.092440 3.033369 6.995691 6.775784 7.756569 2.972196 4.465489 4.177699 3.838986 3.156485 3.081437 2.544934 4.833400 8.641167 3.226370 1.766052 0.000000 9.734024 9.463118 7.649152 8.488921 3.383422 4.458658 5.636346 4.830165 4.773362 4.588084 2.814354 6.323967 2.174519 7.591548 6.091800 8.485835 4.457357 1.095035 4.674058 8.213264 7.165833 8.284798 4.690374 5.196023 5.262953 3.806021 2.603053 2.511895 3.077180 5.265645 9.471386 4.707706 1.769839 1.767008 0.000000 8.287179 6.582757 5.191678 4.754094 4.569968 2.149157 2.690412 2.134620 2.777573 4.189144 4.780492 3.938969 3.913826 5.043395 4.439891 6.272002 3.247794 3.978256 1.077099 5.257438 5.790702 6.569594 3.203816 4.803385 4.757966 5.166787 5.716639 4.657460 3.023672 4.031856 7.153020 4.228048 3.815730 3.623344 5.061900 0.000000 2.874519 6.021825 6.015366 6.038437 5.801710 6.477296 4.571929 8.174053 5.254093 5.301169 5.067976 3.405447 5.184494 3.870974 2.147440 3.401510 7.669132 6.685794 6.907163 5.373257 1.082496 2.153990 8.586391 4.481673 6.192175 4.119125 5.804911 4.946098 4.703258 2.474941 4.293654 7.888336 7.011748 7.139438 7.286881 6.394300 0.000000 11.341475 8.543977 6.526871 7.066042 4.954411 3.247359 5.511773 2.161433 4.594156 5.128636 5.849938 6.853157 5.519294 7.695833 7.604853 9.046694 2.193171 4.612583 3.174749 7.372322 8.963499 9.595889 1.078189 6.207713 4.991293 6.729348 6.277919 6.525746 5.405479 7.254965 9.765615 2.739997 4.804979 3.564332 5.137955 4.190861 9.630266 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3717819 0.1534792 0.1230851 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.32D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.98D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 622 622 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20910826665 -1580.20910827 1 1.574852916456e+03 -8.057705344780e+03 2.731378912545e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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= 78.3553, EpsInf= 1.7778) 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. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.84D+02 6.08D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.95D+01 1.13D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.12D-01 5.81D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.26D-03 4.91D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 6.38D-06 2.33D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.37D-08 1.03D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.07D-11 4.56D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 2.81D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.683 35.945 277.828 8.347 -13.388 247.958 395.514 32.331 293.711 9.413 -15.701 268.238 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT94936.500S Sun Dec 12 22:55:20 2021 8.05102763e-01 2.15266278e+00 1.09900145e+00 3.95682988e+02 3.59450449e+01 2.77827760e+02 8.34691382e+00 -1.33878683e+01 2.47957650e+02 -9.0413 -4.0144 0.0013 0.0020 0.0022 12.4934 30.7106 38.0709 41.3506 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 30.0472 37.9590 41.1619 52.2017 56.6115 72.8424 75.3857 95.4383 120.4117 128.9716 147.3576 154.6029 181.9291 198.5017 221.6679 259.2435 272.3775 287.7279 296.5682 322.8076 352.5021 362.3247 370.3908 439.8323 443.9885 474.4714 488.2521 506.7975 519.0714 537.4409 589.0568 612.6747 616.3724 642.3223 659.4491 662.8204 679.6948 711.4262 740.2936 766.0677 772.9367 786.4742 847.0554 853.8115 857.6205 863.5941 884.1099 895.8749 907.7604 917.0991 935.2819 983.4957 988.2753 1028.8010 1043.9833 1049.0551 1055.1801 1077.3584 1078.4888 1106.8295 1117.1802 1120.6574 1122.9179 1148.5715 1168.8901 1180.0087 1231.4422 1265.4009 1271.6864 1286.8787 1291.5551 1305.3185 1317.8833 1324.7060 1325.7077 1340.8880 1375.1407 1400.7076 1406.9163 1415.4659 1422.9223 1437.3221 1476.4206 1479.0195 1481.7275 1490.0572 1499.8533 1500.9777 1510.8728 1558.9573 1599.7399 1633.9507 1851.7757 3019.8534 3022.9471 3032.0321 3053.2395 3063.5379 3081.1541 3089.3320 3101.1347 3103.8423 3200.1626 3212.9841 3221.2605 3255.1506 3279.5799 3292.6135 6.9474 6.6852 7.8070 16.6319 3.8164 3.2239 4.3109 4.4210 5.1768 5.6272 6.9830 7.6449 2.9024 7.3695 1.4521 3.8488 6.3921 8.2508 2.8062 3.8486 11.1240 8.7175 4.6006 4.3079 1.9618 7.0966 3.7309 5.1325 4.7198 4.4425 6.3414 5.2848 4.2609 5.7238 4.7448 4.2390 6.5737 5.6662 1.2878 3.5689 1.5848 4.7765 1.5129 1.9843 2.2893 4.2581 1.4143 2.0524 1.4494 6.3971 1.4419 1.3578 4.9262 2.3113 10.8179 2.0981 5.8051 4.7288 2.0496 2.0107 3.5204 1.6898 2.6416 3.1939 1.4766 2.1539 4.0385 3.8095 1.6486 1.2741 1.2568 1.3917 2.4903 3.6700 4.0432 1.3790 1.3217 1.2669 1.2605 3.3383 1.4972 3.7714 1.0804 1.0462 1.0667 1.0844 1.5828 1.5562 2.8308 4.5571 7.9891 6.2784 11.8760 1.0636 1.0404 1.0628 1.0583 1.0961 1.1026 1.1005 1.1073 1.1003 1.0898 1.0955 1.0926 1.0952 1.0987 1.1055 0.0037 0.0057 0.0078 0.0267 0.0072 0.0101 0.0144 0.0237 0.0442 0.0551 0.0893 0.1077 0.0566 0.1711 0.0420 0.1524 0.2794 0.4024 0.1454 0.2363 0.8144 0.6743 0.3719 0.4910 0.2278 0.9413 0.5240 0.7767 0.7492 0.7560 1.2964 1.1688 0.9538 1.3914 1.2157 1.0973 1.7893 1.6897 0.4158 1.2340 0.5578 1.7407 0.6396 0.8523 0.9921 1.8710 0.6513 0.9705 0.7037 3.1701 0.7431 0.7738 2.8348 1.4413 6.9467 1.3604 3.8081 3.2339 1.4046 1.4513 2.5887 1.2503 1.9625 2.4825 1.1886 1.7670 3.6083 3.5940 1.5708 1.2432 1.2353 1.3971 2.5483 3.7946 4.1867 1.4608 1.4726 1.4645 1.4700 3.9407 1.7861 4.5905 1.3876 1.3484 1.3798 1.4185 2.0978 2.0656 3.8073 6.5254 12.0461 9.8760 23.9936 5.7147 5.6018 5.7565 5.8130 6.0611 6.1671 6.1882 6.2743 6.2456 6.5754 6.6629 6.6801 6.8375 6.9628 7.0612 0.7721 1.6049 1.8250 0.3374 2.0504 1.0839 4.1748 1.2702 0.6156 0.6034 1.9425 1.8933 2.0822 1.4026 0.1214 2.9776 4.7950 0.7918 1.5230 7.5864 0.4772 7.9721 1.9453 13.5640 3.2485 17.4247 1.9896 1.5947 22.8833 36.6873 13.6692 3.2391 3.0810 44.9918 30.5004 19.7220 13.4714 103.0085 66.9088 10.3344 1.5024 70.7930 39.9339 35.0363 37.5931 41.9460 1.2613 37.3209 59.1179 5.6740 29.6937 6.3814 60.4066 65.6222 454.1543 2.5458 233.7789 352.6613 3.3570 26.8650 146.0462 71.9238 105.3057 47.0455 16.5327 38.9231 360.7591 318.0392 192.9681 35.0193 6.9511 90.6199 33.2333 74.3957 301.2715 74.6165 3.5175 5.2850 24.9888 206.8347 96.8886 53.9802 10.9915 6.7293 11.6487 13.2618 261.5138 245.5316 7.0162 0.4373 11.7627 25.3796 715.7444 23.8953 65.9006 67.1462 27.9011 6.4469 19.9470 133.0706 14.2734 44.9589 0.4159 0.3936 4.4703 5.4682 9.6201 5.8579 0.01 -0.00 -0.12 -0.03 0.07 0.17 -0.03 0.12 0.12 -0.02 -0.01 0.17 0.00 -0.16 0.06 -0.00 -0.01 -0.09 0.00 0.01 -0.06 -0.00 0.11 -0.13 0.00 -0.04 -0.06 0.00 -0.13 -0.02 0.01 -0.11 0.19 0.00 -0.00 -0.04 0.04 0.01 0.19 -0.01 0.03 0.03 0.01 -0.02 -0.12 -0.01 0.03 0.01 -0.01 -0.06 -0.13 0.04 0.01 0.13 0.00 0.10 -0.10 -0.02 0.05 0.12 0.01 -0.02 -0.14 0.00 0.00 -0.07 -0.01 0.01 -0.15 0.00 -0.13 -0.01 0.02 -0.19 -0.08 0.00 -0.10 0.23 -0.02 -0.17 0.24 0.05 0.03 0.28 0.06 0.06 0.14 0.02 -0.04 -0.17 -0.02 0.05 0.06 -0.01 -0.15 -0.13 0.07 0.09 0.14 0.04 -0.02 0.05 0.03 -0.04 0.18 0.01 0.16 -0.08 0.02 -0.04 -0.20 -0.01 0.00 -0.18 -0.13 0.13 0.14 0.04 0.02 0.03 0.01 -0.04 -0.02 0.07 -0.06 0.01 0.15 -0.02 -0.04 -0.02 -0.03 -0.00 -0.03 -0.10 -0.08 -0.10 0.09 0.06 0.00 -0.08 -0.05 0.07 -0.09 -0.05 0.23 -0.05 -0.08 -0.03 -0.08 -0.09 0.15 -0.03 -0.04 -0.02 -0.02 -0.03 -0.06 -0.08 -0.14 -0.05 0.03 0.03 -0.02 0.05 0.03 0.13 0.08 0.06 -0.07 0.00 0.01 0.02 -0.03 -0.00 -0.09 -0.02 -0.08 -0.09 0.04 0.02 -0.07 0.12 0.07 0.10 -0.17 -0.06 0.02 -0.08 -0.05 0.24 -0.14 -0.15 0.33 0.00 -0.06 0.20 -0.06 -0.08 0.05 -0.08 -0.07 -0.07 -0.12 -0.20 -0.04 0.08 0.10 0.01 0.04 0.03 0.07 0.11 0.09 0.08 0.10 0.08 0.23 0.12 0.10 -0.08 -0.04 -0.01 -0.12 -0.02 -0.10 -0.08 0.19 0.10 0.03 -0.05 0.16 -0.17 0.02 -0.01 -0.14 0.14 -0.03 -0.16 0.08 -0.01 0.08 -0.03 -0.01 0.05 -0.01 -0.01 -0.00 0.11 -0.15 -0.00 -0.17 0.11 0.05 0.05 -0.09 0.11 0.02 -0.09 0.01 0.01 0.04 0.01 0.07 -0.14 0.02 0.02 0.04 -0.05 0.05 -0.05 0.08 0.05 -0.19 -0.04 0.01 0.03 0.14 -0.10 0.06 0.03 -0.08 0.02 -0.04 -0.06 0.03 -0.13 0.07 -0.02 0.09 0.01 -0.11 0.03 -0.01 0.01 0.11 -0.19 0.14 0.10 0.08 -0.15 0.20 0.01 -0.09 0.00 0.07 0.05 -0.04 -0.04 0.06 -0.05 0.05 0.07 0.07 0.07 0.02 0.13 0.06 -0.26 -0.09 -0.00 0.11 0.21 -0.08 0.05 0.03 -0.08 0.01 0.09 -0.10 -0.01 -0.02 -0.12 0.02 -0.12 -0.02 -0.01 0.15 -0.01 -0.13 0.15 -0.27 0.20 0.03 -0.04 -0.06 -0.10 0.13 0.43 -0.36 -0.12 -0.40 0.51 -0.08 -0.20 -0.02 0.01 0.04 -0.00 0.03 0.02 -0.01 0.01 0.00 -0.02 -0.02 0.06 -0.00 0.04 0.00 0.01 0.05 -0.00 -0.07 0.03 0.08 -0.00 0.01 0.01 -0.03 0.04 0.07 -0.01 0.01 0.04 0.02 -0.00 -0.03 -0.01 -0.00 0.02 0.02 0.02 0.05 -0.02 0.00 0.02 -0.02 -0.00 0.03 0.00 -0.01 -0.02 0.02 -0.02 -0.04 0.01 -0.02 -0.02 0.01 -0.01 0.07 -0.00 0.09 -0.03 0.07 0.04 -0.01 -0.07 0.08 0.12 -0.12 -0.01 0.08 -0.05 0.06 0.09 0.01 0.07 0.07 0.02 -0.00 -0.04 -0.01 -0.00 0.04 0.03 0.04 0.05 0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.06 -0.02 0.00 -0.04 -0.00 0.02 0.04 -0.03 -0.08 0.02 -0.02 0.09 0.02 -0.02 0.03 0.01 -0.01 0.03 0.01 0.00 0.01 0.02 -0.03 0.02 0.04 0.03 -0.04 0.02 0.02 -0.01 0.02 -0.01 -0.02 -0.04 0.19 0.02 0.03 0.00 -0.01 0.04 0.03 -0.02 -0.02 -0.00 -0.13 0.03 -0.02 -0.02 -0.19 -0.07 -0.07 0.02 -0.02 -0.00 0.03 -0.02 -0.02 0.02 -0.01 0.01 0.07 -0.10 -0.01 -0.19 -0.09 0.13 -0.04 0.20 0.02 0.02 -0.01 0.01 0.03 -0.02 -0.01 0.02 -0.02 0.01 0.03 0.00 0.01 0.04 0.03 -0.04 0.05 0.04 -0.00 -0.01 -0.01 -0.27 0.07 0.04 -0.11 -0.24 -0.08 -0.14 -0.26 -0.09 -0.11 0.02 -0.02 -0.02 0.01 -0.01 0.02 0.13 -0.26 -0.02 -0.32 -0.15 0.17 -0.14 -0.07 0.23 -0.12 -0.05 0.15 -0.08 0.33 0.03 0.03 -0.02 -0.01 0.05 -0.05 0.01 0.02 -0.02 -0.02 -0.04 0.01 0.03 -0.05 0.03 -0.01 -0.02 0.02 -0.00 0.08 0.03 -0.01 0.01 -0.01 -0.02 0.00 0.03 -0.01 0.06 -0.13 -0.06 -0.00 -0.01 -0.00 -0.00 -0.05 0.01 0.13 -0.02 -0.10 -0.00 0.03 0.02 -0.07 -0.03 -0.02 -0.01 0.02 0.01 -0.00 0.04 0.05 -0.00 0.00 0.00 -0.05 0.10 -0.03 -0.09 0.04 0.21 0.07 -0.15 -0.04 -0.03 0.02 0.01 0.00 0.02 0.04 0.00 0.01 0.01 -0.01 0.03 -0.05 0.03 -0.14 0.05 -0.09 -0.05 -0.00 0.15 -0.13 -0.27 0.30 0.06 -0.07 -0.07 -0.05 -0.08 -0.20 -0.07 -0.08 -0.00 0.04 0.07 -0.01 -0.01 -0.01 -0.11 0.24 -0.01 -0.24 0.13 0.28 -0.08 0.02 0.18 0.05 0.01 0.35 0.12 -0.27 -0.04 0.01 0.03 0.06 -0.03 0.09 -0.06 -0.01 0.01 0.07 0.06 -0.02 -0.02 0.07 -0.02 0.02 0.03 -0.06 0.02 -0.03 -0.03 0.01 0.01 0.05 -0.03 0.02 -0.05 -0.04 0.01 -0.05 0.01 0.02 0.04 -0.06 0.05 0.08 -0.07 -0.16 0.04 0.10 0.03 -0.06 -0.07 -0.14 0.06 0.10 0.03 -0.04 -0.04 0.03 -0.07 -0.11 0.02 -0.02 -0.01 -0.02 0.21 0.01 -0.13 0.01 0.05 0.03 -0.11 -0.03 0.05 -0.04 -0.00 0.02 -0.05 -0.09 0.02 -0.03 -0.02 -0.02 0.15 0.03 0.02 0.18 -0.14 0.18 0.05 -0.07 -0.18 0.15 0.14 -0.25 -0.06 0.14 -0.18 0.09 0.14 -0.09 0.11 0.09 0.03 -0.08 -0.14 0.02 -0.01 0.03 -0.04 0.37 0.02 -0.11 0.04 0.05 -0.10 -0.02 -0.00 -0.18 -0.04 0.07 0.06 -0.26 -0.06 0.02 -0.05 -0.10 -0.04 0.24 0.06 0.04 -0.01 -0.01 -0.04 0.02 -0.00 -0.04 0.05 -0.02 -0.03 0.07 -0.02 0.01 -0.11 0.04 0.02 -0.03 0.01 0.01 0.05 -0.02 -0.04 0.11 0.04 0.02 -0.04 0.01 0.02 -0.09 0.03 -0.04 -0.12 -0.02 0.01 0.05 0.00 0.01 -0.21 -0.05 0.00 0.04 0.01 0.03 0.05 0.02 0.01 0.02 0.01 -0.03 0.14 0.04 0.01 -0.23 -0.11 0.01 -0.04 0.02 -0.02 0.04 -0.01 0.03 0.03 0.02 0.03 0.02 0.01 -0.06 0.23 0.06 0.02 -0.09 0.04 0.02 -0.11 0.01 -0.05 -0.07 0.01 -0.10 -0.12 -0.07 0.00 -0.22 -0.09 0.05 -0.22 -0.01 0.04 0.06 0.02 0.00 0.01 0.01 -0.04 0.20 0.04 0.07 -0.39 -0.16 -0.01 -0.17 0.03 -0.03 -0.13 -0.26 0.04 -0.16 -0.00 0.04 0.03 0.02 -0.11 0.38 0.08 0.06 -0.05 -0.01 0.04 0.05 0.03 0.04 0.09 0.01 0.03 -0.05 0.05 -0.09 -0.12 -0.13 0.01 -0.10 -0.06 0.02 0.01 -0.10 -0.14 0.02 0.11 0.01 -0.06 -0.10 -0.03 -0.08 -0.09 -0.04 -0.08 -0.03 0.02 0.02 -0.02 -0.02 0.06 -0.02 0.02 0.01 -0.06 0.01 0.06 0.13 0.03 -0.01 -0.06 0.06 -0.04 0.03 -0.04 0.23 -0.03 -0.12 -0.07 -0.01 0.03 0.02 -0.01 0.01 0.06 0.17 0.03 0.02 0.04 -0.03 0.03 0.14 -0.05 -0.04 -0.06 -0.02 -0.09 -0.10 -0.04 -0.11 -0.01 -0.02 -0.11 0.03 0.08 0.06 0.04 -0.10 0.05 -0.05 0.01 0.10 0.20 0.03 -0.03 -0.11 0.15 -0.05 0.02 -0.04 0.41 -0.01 -0.14 0.20 -0.17 0.04 0.19 0.08 -0.18 -0.10 -0.07 -0.00 0.09 0.28 -0.03 0.09 0.23 0.05 -0.03 -0.03 0.03 -0.02 -0.08 0.01 -0.17 0.03 0.02 0.20 -0.09 -0.08 -0.05 -0.06 0.01 -0.09 0.02 0.01 0.02 0.02 -0.02 0.03 0.03 0.00 -0.05 0.03 -0.05 -0.05 0.03 -0.03 -0.05 -0.03 0.01 0.03 0.04 -0.03 0.02 -0.02 -0.03 0.07 0.20 0.06 -0.03 -0.15 -0.03 0.08 0.24 0.00 -0.04 0.02 -0.05 0.17 0.00 -0.00 -0.04 0.02 0.00 0.03 0.04 0.07 -0.04 -0.18 0.02 0.02 0.04 -0.02 0.03 0.03 -0.06 -0.03 0.06 -0.08 -0.03 0.04 -0.02 -0.10 -0.04 0.02 -0.03 -0.01 0.06 -0.00 -0.01 -0.11 -0.02 -0.04 0.09 -0.07 -0.31 -0.06 0.11 0.35 0.01 -0.07 0.02 -0.07 0.29 0.03 -0.13 0.16 -0.08 0.03 0.16 0.08 0.00 -0.06 0.02 0.11 -0.10 -0.38 -0.04 0.07 0.03 -0.04 0.15 0.02 -0.16 -0.13 0.04 -0.12 0.13 -0.07 -0.10 -0.01 -0.02 -0.07 -0.07 -0.02 0.11 -0.11 0.10 0.07 -0.07 0.10 0.14 0.09 -0.00 0.09 -0.08 0.12 0.02 -0.02 0.09 -0.08 -0.06 -0.01 0.06 -0.04 0.01 -0.04 -0.02 -0.02 0.07 -0.05 -0.06 0.02 -0.05 -0.02 0.08 -0.06 -0.11 0.04 -0.06 0.04 -0.07 0.23 -0.05 0.17 -0.01 0.08 -0.06 -0.02 -0.03 0.01 -0.04 -0.06 0.04 -0.03 -0.08 0.06 0.06 -0.03 -0.01 0.06 0.11 0.05 0.02 0.13 -0.08 -0.05 0.02 -0.09 -0.06 -0.01 0.13 -0.07 -0.05 -0.13 -0.12 0.01 -0.01 -0.06 0.02 0.10 -0.05 -0.13 -0.01 -0.12 0.04 -0.03 0.33 -0.05 -0.23 0.25 -0.10 0.04 0.29 -0.03 0.23 -0.01 0.12 -0.01 -0.04 -0.04 0.02 0.12 -0.09 0.04 -0.12 0.17 0.11 0.17 -0.02 0.08 0.08 -0.02 0.08 -0.07 0.02 -0.09 0.01 0.07 -0.06 -0.02 0.08 -0.08 0.11 0.09 0.01 -0.01 -0.03 -0.07 0.00 0.12 -0.12 -0.06 0.15 0.00 -0.05 -0.03 -0.05 0.08 -0.02 0.01 -0.09 -0.03 -0.03 0.04 -0.13 0.02 0.05 -0.12 -0.01 -0.02 -0.22 -0.11 -0.04 0.02 -0.02 0.08 -0.01 0.01 0.00 0.05 0.05 0.06 -0.05 0.06 -0.00 -0.20 0.04 -0.02 -0.18 -0.06 -0.03 -0.05 -0.10 -0.12 0.22 -0.23 -0.05 0.13 0.02 -0.13 -0.05 0.07 0.04 -0.07 0.12 -0.14 -0.10 -0.07 -0.18 0.00 0.04 0.08 -0.11 -0.02 -0.04 -0.24 -0.18 -0.07 0.02 -0.01 0.07 -0.01 -0.13 0.13 0.04 0.08 0.17 -0.04 0.06 0.02 0.09 0.09 -0.01 -0.23 -0.08 -0.05 -0.12 -0.01 -0.00 -0.02 0.01 -0.00 0.00 0.01 -0.03 0.01 0.00 -0.01 0.01 0.05 -0.06 0.09 -0.03 0.18 -0.02 -0.01 0.03 -0.04 0.03 -0.08 0.00 0.01 0.06 -0.02 0.06 -0.02 0.00 -0.04 -0.08 0.00 -0.00 -0.01 -0.01 -0.01 -0.17 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.02 0.00 0.03 0.02 0.08 -0.00 -0.05 0.15 -0.05 -0.02 0.08 -0.01 -0.00 -0.01 0.01 -0.02 0.01 0.03 -0.02 0.00 0.03 0.06 -0.08 0.01 0.06 -0.00 -0.02 0.11 -0.06 -0.04 -0.05 -0.02 0.00 -0.09 -0.06 -0.05 0.20 -0.26 -0.15 -0.12 -0.33 0.06 -0.01 -0.01 -0.00 -0.02 0.01 0.04 0.04 0.13 -0.00 0.03 -0.01 -0.10 -0.29 0.29 0.17 0.09 0.42 -0.25 -0.05 0.11 -0.02 -0.01 0.01 0.03 0.10 -0.19 0.02 0.09 0.18 0.02 -0.05 -0.16 0.03 -0.00 0.05 -0.02 -0.00 0.04 -0.02 -0.09 0.02 0.02 -0.12 0.14 -0.10 0.01 0.03 0.07 -0.17 -0.11 0.03 -0.09 0.06 -0.04 -0.18 -0.06 0.02 0.05 -0.03 -0.02 0.06 -0.03 0.09 0.03 -0.03 -0.01 0.11 -0.03 0.03 0.11 -0.06 0.02 0.15 -0.06 -0.05 -0.04 0.07 -0.03 0.03 -0.06 0.05 -0.21 0.03 -0.07 0.04 -0.03 0.02 0.13 -0.09 -0.08 0.16 -0.05 -0.07 -0.07 -0.09 0.06 -0.15 -0.18 0.14 -0.32 -0.10 -0.06 0.07 -0.14 -0.05 0.14 0.05 -0.03 -0.01 -0.02 -0.01 0.02 -0.01 -0.03 0.12 -0.05 0.02 0.14 -0.08 -0.07 0.02 0.13 -0.03 -0.02 -0.06 0.07 0.06 -0.07 0.05 0.04 -0.08 0.08 -0.30 0.04 -0.13 0.12 -0.10 -0.14 -0.01 -0.18 0.14 0.02 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.04 0.01 0.00 -0.09 -0.02 0.01 -0.04 0.00 -0.03 0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.04 -0.04 -0.01 0.06 0.03 0.00 -0.01 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 -0.05 -0.02 0.01 0.03 0.06 -0.01 -0.06 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.05 -0.07 0.02 0.05 -0.02 -0.02 0.09 0.07 -0.06 0.04 0.02 0.06 -0.06 -0.09 -0.01 -0.11 0.10 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.07 -0.02 0.05 -0.49 -0.02 -0.03 0.21 0.57 0.02 0.39 -0.34 -0.01 -0.07 -0.02 -0.00 -0.00 0.00 -0.05 0.05 -0.01 0.04 -0.05 0.01 -0.01 -0.04 0.01 0.03 0.15 -0.02 0.04 0.12 -0.05 0.14 0.06 0.14 -0.06 -0.04 0.00 -0.00 -0.15 0.04 -0.07 -0.00 -0.03 -0.04 -0.03 -0.01 0.08 0.06 -0.04 -0.03 0.04 0.02 -0.01 -0.06 0.00 -0.02 -0.08 0.00 0.06 0.01 0.00 -0.03 -0.06 0.01 0.03 0.03 0.02 -0.09 -0.05 -0.02 -0.03 0.04 -0.06 -0.06 -0.02 -0.00 0.05 0.05 -0.01 -0.04 -0.02 0.02 0.00 0.03 0.02 -0.09 -0.03 -0.04 0.09 0.06 -0.19 0.19 0.06 -0.01 -0.05 0.16 0.02 -0.12 0.02 -0.02 0.05 -0.12 -0.06 -0.04 -0.14 0.05 -0.04 -0.07 0.01 0.03 0.03 0.03 -0.10 -0.09 -0.02 -0.02 0.49 -0.01 -0.12 -0.08 -0.47 0.02 -0.19 0.23 -0.05 -0.00 0.01 -0.08 -0.01 0.01 -0.09 -0.02 -0.06 -0.05 -0.13 0.02 -0.01 -0.05 0.01 0.05 0.22 -0.03 0.06 0.16 -0.07 -0.14 -0.09 -0.17 -0.01 0.17 0.02 0.03 -0.16 0.05 0.07 -0.05 0.03 0.04 -0.03 0.03 -0.05 -0.06 0.02 0.03 -0.06 -0.03 0.01 -0.09 0.00 0.03 0.09 -0.00 0.07 0.00 -0.00 -0.09 -0.09 -0.01 0.01 0.05 0.02 0.03 0.12 0.03 0.04 -0.05 0.06 0.02 0.09 0.03 0.07 0.06 -0.01 -0.12 -0.01 -0.01 -0.08 0.04 0.00 0.07 -0.03 0.03 -0.07 -0.03 0.14 -0.11 -0.05 0.01 0.05 -0.19 -0.01 0.12 -0.06 0.03 -0.06 0.14 0.09 0.05 0.17 -0.07 -0.13 -0.14 -0.02 0.04 0.09 0.04 0.02 0.19 0.04 0.01 -0.38 0.03 0.15 0.02 0.35 -0.01 0.09 -0.13 0.01 0.12 0.03 -0.17 -0.00 -0.03 0.10 -0.12 0.03 -0.10 -0.04 0.08 -0.02 0.02 0.09 -0.01 -0.19 0.12 0.00 0.27 -0.03 0.07 -0.01 0.01 0.06 -0.01 -0.10 0.06 -0.04 0.01 -0.02 0.01 0.02 0.02 0.00 -0.06 0.05 0.01 -0.07 -0.00 0.01 0.01 -0.00 0.03 0.13 -0.00 -0.01 0.01 -0.01 0.03 0.11 -0.07 0.04 0.15 0.05 -0.08 -0.32 0.12 0.01 -0.04 -0.01 0.01 -0.02 -0.01 -0.02 -0.08 -0.02 0.04 0.13 -0.05 0.00 -0.06 -0.00 -0.08 -0.33 0.06 0.03 0.04 0.05 0.02 -0.11 0.11 0.00 -0.06 -0.01 0.06 0.01 -0.04 -0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.02 0.01 -0.13 0.05 0.29 0.11 -0.10 -0.46 0.20 0.02 -0.05 0.01 0.05 -0.02 -0.03 0.00 -0.05 -0.00 -0.00 -0.00 -0.05 -0.04 -0.12 -0.07 0.03 0.05 0.08 0.06 0.11 0.04 0.03 0.01 -0.00 0.00 0.01 0.00 -0.02 0.02 0.00 0.04 -0.00 0.13 -0.05 -0.03 -0.06 0.03 0.07 -0.04 0.02 -0.03 0.00 -0.02 -0.02 -0.00 -0.06 0.03 0.10 -0.10 0.01 0.04 -0.03 -0.02 -0.02 -0.01 -0.00 -0.10 0.16 0.03 -0.01 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.03 -0.11 -0.00 0.02 -0.08 0.02 -0.12 -0.01 0.02 0.05 0.00 0.01 0.02 0.02 -0.01 0.02 0.04 -0.01 -0.02 -0.06 -0.04 -0.04 0.12 -0.15 -0.01 0.06 -0.07 0.04 0.04 -0.02 -0.17 0.14 -0.08 0.11 -0.19 0.25 0.23 -0.02 0.34 -0.09 0.02 0.01 0.03 0.00 -0.04 -0.05 -0.16 -0.00 0.03 0.09 -0.29 -0.22 -0.04 0.08 0.09 -0.26 0.15 -0.40 0.02 0.04 0.08 0.01 -0.01 0.04 -0.06 -0.07 -0.09 -0.07 -0.05 -0.00 -0.00 -0.08 -0.02 0.02 0.08 -0.03 0.03 -0.06 0.00 0.08 0.07 0.15 0.07 -0.05 -0.11 0.05 0.05 0.04 -0.03 0.02 0.02 0.01 0.03 -0.01 -0.10 -0.09 0.08 0.05 0.02 0.01 0.03 0.03 0.05 -0.09 0.06 0.05 0.02 -0.01 0.00 -0.02 0.02 0.01 -0.02 0.03 0.06 0.14 -0.01 -0.05 -0.08 0.02 -0.12 -0.01 -0.04 -0.09 0.03 -0.02 -0.02 -0.02 0.02 -0.07 -0.06 0.02 0.01 0.06 0.04 0.05 -0.03 -0.31 0.23 -0.33 -0.13 -0.02 0.07 -0.04 -0.18 0.21 0.08 0.06 -0.11 0.10 0.13 -0.05 0.14 -0.01 -0.04 -0.02 -0.00 -0.00 0.08 0.10 0.22 -0.01 -0.06 0.10 -0.07 -0.20 -0.11 0.03 -0.10 -0.22 0.06 -0.27 -0.06 -0.08 -0.13 0.01 -0.01 -0.16 0.07 0.09 0.13 -0.03 0.05 -0.02 0.11 0.50 -0.14 -0.12 0.04 -0.09 -0.14 0.02 0.00 0.02 0.02 0.04 0.03 0.04 -0.07 0.08 -0.25 0.12 -0.01 -0.01 0.02 0.01 -0.05 0.01 -0.05 -0.03 0.01 0.03 0.00 0.01 0.00 -0.09 0.07 -0.03 0.02 0.03 -0.00 -0.01 0.01 0.01 -0.11 0.09 0.06 -0.17 0.12 0.09 0.04 -0.03 -0.03 0.00 -0.03 -0.01 0.02 -0.06 -0.10 0.12 -0.07 0.06 -0.26 0.03 0.08 -0.21 0.07 0.06 0.00 0.04 -0.02 -0.11 0.07 -0.12 -0.04 -0.01 0.03 -0.03 -0.07 0.10 0.03 0.03 -0.04 0.03 0.05 -0.01 0.05 0.01 0.06 -0.05 0.10 0.00 -0.20 0.16 0.15 0.07 -0.03 0.03 -0.02 -0.06 -0.04 0.00 -0.04 -0.08 0.01 -0.08 -0.06 0.02 -0.09 0.12 -0.28 -0.03 0.08 -0.01 0.09 0.22 -0.01 0.06 -0.03 0.02 -0.04 -0.12 -0.13 -0.07 -0.14 -0.17 0.09 0.02 -0.02 -0.02 -0.00 0.05 -0.04 0.08 -0.25 0.12 -0.01 -0.02 0.00 0.01 -0.06 0.01 0.02 -0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 0.10 -0.01 0.02 0.01 0.03 0.04 0.02 -0.13 0.03 0.10 -0.02 0.26 -0.01 0.03 0.05 -0.02 -0.00 -0.00 -0.01 -0.03 0.03 -0.03 -0.05 -0.04 -0.02 -0.12 0.17 -0.19 -0.02 0.26 -0.15 0.02 -0.01 0.02 0.02 0.01 -0.06 0.06 0.00 -0.01 0.01 -0.02 -0.02 0.03 -0.02 0.02 -0.02 0.03 0.04 -0.00 0.03 -0.01 -0.23 -0.05 0.18 0.03 0.36 0.06 0.06 0.08 -0.02 0.02 -0.02 -0.02 0.00 -0.00 -0.01 -0.03 -0.00 -0.03 -0.05 0.05 -0.05 -0.26 0.16 -0.35 0.04 -0.05 0.04 -0.08 -0.00 0.01 0.02 -0.04 -0.07 0.01 0.12 -0.04 0.05 -0.09 0.01 0.04 -0.07 -0.09 -0.02 0.00 0.02 0.01 0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.13 0.03 -0.07 -0.02 -0.03 -0.01 -0.02 0.09 0.18 0.02 0.00 -0.03 -0.02 0.02 0.06 -0.01 0.10 0.24 -0.03 -0.00 0.14 -0.05 -0.01 0.00 0.03 0.00 0.03 -0.02 0.00 0.01 0.02 -0.01 -0.03 0.08 -0.07 -0.19 0.02 -0.08 -0.11 -0.04 -0.01 -0.02 0.09 0.18 -0.22 0.32 0.07 0.01 -0.04 0.06 0.07 -0.13 -0.10 -0.01 0.02 0.01 -0.01 0.02 0.00 -0.03 -0.03 0.15 0.37 -0.06 0.03 0.27 -0.07 -0.00 0.01 -0.04 -0.01 0.05 0.05 0.00 0.06 0.07 0.00 0.06 -0.01 0.00 0.02 0.18 -0.14 -0.40 -0.04 -0.02 -0.04 -0.09 -0.05 -0.02 0.03 0.01 -0.04 -0.06 -0.01 -0.06 -0.03 -0.04 0.06 0.00 -0.06 -0.02 -0.02 0.01 -0.04 0.10 0.05 0.16 -0.09 -0.03 -0.02 0.02 -0.02 0.07 0.11 0.06 0.03 0.01 -0.06 -0.03 0.09 0.07 0.13 0.00 0.02 -0.02 0.07 0.02 0.10 0.09 0.00 -0.17 0.09 -0.01 -0.10 -0.04 -0.00 -0.05 0.01 0.00 0.01 -0.08 -0.02 -0.04 0.01 0.00 0.01 0.02 0.10 0.06 -0.04 0.06 0.11 -0.06 -0.02 -0.01 0.07 0.26 -0.19 0.38 0.12 0.15 0.01 -0.09 -0.04 0.05 -0.05 -0.01 -0.02 0.06 0.08 0.01 0.09 -0.08 0.10 -0.12 -0.42 0.19 -0.03 -0.36 -0.02 0.01 -0.05 -0.02 -0.04 0.01 0.03 0.01 0.05 0.01 0.02 -0.01 -0.11 -0.04 -0.07 0.05 0.09 0.06 -0.05 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.10 -0.02 0.05 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.01 0.01 -0.00 -0.03 0.08 -0.03 0.00 0.13 -0.06 0.12 -0.10 0.00 -0.01 -0.00 -0.02 -0.02 -0.02 0.08 -0.01 -0.00 -0.01 -0.01 0.01 0.02 -0.01 -0.00 0.01 0.00 -0.02 0.01 -0.03 -0.01 -0.04 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.06 0.33 -0.20 0.28 0.09 -0.05 0.18 -0.44 -0.26 0.52 0.11 0.06 -0.01 -0.01 0.12 -0.05 0.02 0.02 -0.01 0.02 0.05 -0.03 -0.01 0.04 0.00 -0.04 0.01 0.13 -0.02 -0.10 -0.08 -0.00 -0.08 -0.12 0.01 -0.14 0.03 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.02 -0.13 -0.06 -0.01 -0.00 0.06 0.20 0.09 -0.14 -0.06 -0.19 0.06 -0.03 -0.02 0.02 -0.02 -0.03 0.00 0.05 0.13 -0.02 0.02 -0.04 -0.02 -0.01 0.08 0.02 -0.02 -0.02 -0.00 0.01 0.02 0.02 0.02 0.19 -0.00 -0.15 -0.01 -0.02 0.03 0.18 -0.07 -0.23 0.09 0.10 0.09 0.08 0.07 0.13 -0.12 -0.00 0.02 -0.01 -0.01 -0.01 -0.05 0.01 0.06 0.05 -0.02 -0.06 0.10 0.09 -0.07 0.01 0.04 -0.02 -0.09 -0.04 -0.03 -0.01 -0.07 0.15 -0.15 -0.04 -0.06 0.02 -0.01 -0.01 0.06 0.03 0.03 0.01 -0.05 -0.04 -0.02 -0.07 0.07 0.00 0.14 0.36 0.08 0.23 0.42 -0.20 -0.01 0.03 0.04 0.02 -0.03 -0.04 -0.01 -0.05 -0.03 -0.01 -0.02 -0.04 0.04 0.07 0.14 0.09 -0.05 -0.09 -0.07 -0.07 0.04 0.02 -0.00 -0.07 0.03 0.10 0.11 -0.02 0.05 -0.02 0.01 -0.09 -0.00 -0.05 0.10 0.01 0.01 -0.08 -0.04 0.03 0.09 -0.05 -0.01 -0.01 -0.02 -0.03 0.11 0.09 0.04 0.12 -0.07 -0.09 -0.08 -0.05 -0.01 -0.03 0.03 0.08 -0.12 -0.03 -0.03 -0.13 -0.04 -0.00 0.02 -0.06 -0.01 0.03 0.08 -0.01 -0.07 0.05 0.02 0.03 -0.03 -0.03 -0.09 -0.02 -0.01 -0.05 -0.02 -0.04 -0.03 -0.01 -0.01 0.05 0.02 0.02 0.01 0.05 0.22 -0.13 0.35 0.10 0.24 -0.08 -0.04 0.02 -0.15 -0.08 -0.15 -0.04 0.19 0.16 0.05 0.27 -0.29 -0.04 0.04 0.09 -0.10 -0.01 0.12 0.16 -0.01 -0.08 -0.15 -0.09 0.09 0.17 0.03 0.18 0.12 0.03 0.07 -0.07 -0.10 -0.14 -0.01 -0.05 -0.07 0.03 0.06 0.08 -0.00 -0.01 0.01 0.16 -0.02 -0.00 -0.10 0.00 -0.15 -0.09 0.07 0.11 -0.02 -0.03 0.18 -0.00 -0.03 0.04 -0.06 0.11 -0.10 0.03 0.03 0.00 -0.04 0.16 -0.08 -0.03 0.01 -0.03 -0.07 -0.10 -0.08 0.02 -0.11 -0.01 0.03 0.08 -0.14 0.07 -0.04 0.06 -0.02 -0.11 0.05 0.05 0.04 0.02 -0.01 -0.06 0.03 0.05 0.02 0.03 0.05 -0.04 0.04 0.09 -0.01 0.05 -0.06 -0.02 0.01 0.00 0.02 -0.07 -0.01 0.02 -0.01 -0.03 0.02 0.00 0.01 -0.11 -0.16 -0.08 -0.08 0.01 -0.14 -0.05 -0.19 -0.05 0.21 0.20 0.06 0.31 -0.35 -0.07 -0.15 0.10 0.08 0.10 0.06 -0.02 -0.12 0.03 -0.17 -0.10 0.10 0.18 0.04 0.19 0.14 0.04 0.08 0.09 -0.08 0.06 -0.17 0.01 0.05 -0.03 0.05 -0.04 0.04 0.00 0.01 0.10 0.01 0.08 0.00 0.01 -0.11 -0.11 0.06 0.02 -0.01 0.02 -0.17 0.01 0.02 -0.05 -0.11 0.22 -0.04 -0.03 -0.01 -0.01 -0.00 -0.07 0.11 0.08 0.02 0.11 0.07 0.09 0.07 -0.04 -0.09 0.04 -0.02 -0.07 0.12 0.02 -0.06 -0.01 -0.05 -0.12 0.04 -0.00 0.01 0.00 0.06 -0.02 -0.05 -0.04 -0.02 -0.02 -0.02 -0.03 -0.07 0.08 -0.03 -0.00 -0.08 -0.06 -0.02 -0.03 0.02 0.02 0.01 0.03 0.01 0.06 0.13 -0.04 0.17 0.18 0.30 0.07 0.05 -0.01 0.14 0.05 0.16 0.05 -0.19 -0.19 -0.06 -0.29 0.31 -0.09 -0.16 0.04 0.01 0.03 -0.00 0.13 -0.03 -0.06 0.16 0.08 -0.08 -0.14 -0.03 -0.16 -0.12 -0.03 -0.07 -0.04 -0.10 -0.10 -0.17 -0.06 -0.08 0.02 0.06 0.06 0.02 0.00 -0.01 -0.03 0.05 0.13 0.13 -0.00 -0.03 -0.10 -0.02 -0.09 0.04 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 0.01 -0.00 0.06 0.03 0.02 -0.08 0.10 -0.10 -0.05 -0.03 -0.16 -0.00 -0.01 0.00 -0.06 0.05 0.24 0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.01 0.01 -0.03 -0.09 -0.00 -0.01 0.05 -0.00 0.00 0.00 0.06 0.00 0.05 0.02 -0.03 -0.08 -0.01 -0.04 -0.08 -0.06 0.06 0.21 0.03 0.01 0.01 -0.02 -0.15 -0.08 -0.13 -0.13 -0.28 -0.01 0.04 0.02 -0.05 -0.05 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.03 -0.13 -0.31 0.08 -0.13 -0.42 -0.02 -0.02 0.06 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.10 0.03 0.09 0.05 -0.15 -0.46 0.02 -0.00 -0.04 0.01 -0.01 0.01 -0.13 0.14 -0.09 -0.02 0.02 0.20 0.08 -0.08 -0.15 0.01 -0.02 -0.06 -0.02 0.09 0.03 0.06 0.16 -0.00 -0.03 0.00 -0.01 0.05 0.21 -0.03 0.05 0.01 0.02 0.00 -0.01 0.01 0.14 -0.14 0.05 0.00 -0.01 0.01 0.10 -0.10 0.04 0.01 -0.17 0.04 0.09 0.05 0.03 -0.02 -0.14 -0.01 -0.00 -0.00 -0.00 0.00 -0.09 0.03 -0.12 -0.03 -0.01 -0.11 0.02 -0.01 -0.03 0.06 -0.06 -0.08 0.05 -0.02 0.06 -0.08 0.23 -0.14 -0.09 -0.12 -0.00 0.03 0.03 -0.03 -0.04 0.02 0.01 -0.03 -0.01 -0.01 -0.03 0.02 -0.13 -0.32 0.09 0.17 0.18 0.08 -0.03 -0.33 -0.01 0.02 0.01 -0.01 -0.02 -0.00 -0.02 -0.01 0.00 -0.01 0.05 -0.28 0.01 -0.27 0.06 0.02 -0.11 0.11 -0.03 0.00 0.00 -0.01 0.04 -0.06 -0.07 -0.13 -0.05 0.03 0.09 0.11 0.13 0.02 -0.02 -0.06 -0.05 0.16 0.01 -0.00 -0.06 0.06 -0.00 -0.01 -0.00 -0.02 0.09 0.01 0.02 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.02 -0.07 -0.00 -0.01 0.01 0.02 -0.03 -0.23 -0.04 0.08 0.08 -0.00 -0.04 -0.09 0.05 -0.15 -0.01 -0.00 -0.00 -0.00 0.02 -0.08 -0.01 0.01 0.04 0.07 0.05 -0.05 -0.12 -0.05 0.05 0.26 -0.03 0.10 0.01 0.04 -0.09 0.10 -0.09 -0.05 -0.06 -0.00 0.04 0.03 -0.04 -0.05 0.02 0.00 -0.02 -0.00 -0.00 -0.01 0.01 -0.02 0.14 0.14 -0.02 -0.09 -0.13 0.12 -0.40 -0.03 0.02 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 0.09 -0.32 -0.04 0.16 -0.14 -0.43 -0.06 0.18 0.01 0.00 0.01 0.00 0.01 -0.03 0.07 0.09 0.01 -0.09 -0.07 -0.04 -0.00 0.03 -0.02 -0.06 -0.07 0.20 0.01 0.00 -0.09 0.09 0.01 -0.01 0.00 -0.03 0.09 0.01 0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.05 0.07 0.00 -0.00 -0.01 0.01 -0.06 0.08 0.10 -0.01 0.06 -0.12 -0.04 -0.01 0.07 0.06 -0.18 -0.01 -0.01 -0.00 -0.00 0.04 -0.09 -0.00 0.03 0.01 -0.04 0.00 0.01 0.11 0.04 -0.09 -0.16 -0.03 0.12 0.01 0.03 -0.11 0.08 -0.10 -0.06 -0.09 -0.01 0.05 0.03 -0.05 -0.06 0.02 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.04 0.11 -0.13 -0.09 -0.03 0.15 0.15 -0.49 -0.03 0.02 0.01 -0.01 -0.03 0.00 -0.01 -0.00 0.00 -0.01 0.12 -0.37 -0.04 0.02 0.07 0.38 -0.07 0.22 0.02 0.06 0.02 0.01 0.02 -0.03 -0.01 -0.02 -0.02 -0.01 0.02 0.04 0.05 0.08 -0.05 -0.12 0.06 -0.17 -0.01 0.08 0.10 0.25 -0.04 0.07 0.01 -0.06 0.25 0.00 0.02 -0.01 -0.08 0.01 -0.04 0.01 0.01 0.06 -0.04 0.00 -0.02 0.02 0.03 -0.02 -0.12 -0.18 0.06 -0.12 0.01 -0.08 0.08 -0.04 0.10 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.02 -0.15 -0.09 0.04 -0.06 -0.11 -0.05 0.02 -0.10 -0.01 0.07 -0.17 0.05 -0.12 -0.13 -0.24 -0.02 0.10 0.06 -0.11 -0.14 0.04 0.00 -0.02 0.03 -0.01 -0.01 -0.00 -0.22 0.09 0.01 -0.05 -0.04 0.31 -0.13 0.35 0.02 0.03 0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.01 -0.02 -0.06 0.14 0.02 -0.09 -0.05 0.25 0.06 -0.21 -0.01 -0.04 -0.00 -0.01 0.05 0.00 0.00 -0.05 0.03 0.03 -0.00 0.02 -0.04 0.04 -0.01 -0.04 -0.04 0.04 -0.01 -0.06 -0.02 0.12 -0.03 0.24 0.03 -0.13 0.01 0.03 -0.03 -0.03 -0.07 0.00 -0.01 0.00 -0.03 -0.07 0.02 -0.00 -0.01 0.01 -0.06 -0.08 -0.06 0.19 -0.09 0.02 -0.13 0.08 -0.02 0.01 0.07 0.02 -0.01 -0.00 0.00 0.08 -0.15 -0.04 -0.01 -0.05 0.02 0.13 0.11 0.02 0.05 0.06 -0.04 0.09 -0.15 0.01 -0.01 -0.05 -0.21 0.05 -0.00 -0.02 -0.00 0.05 0.02 -0.05 -0.06 0.02 -0.01 -0.00 0.01 0.01 0.00 0.01 0.19 -0.06 0.09 -0.15 0.12 0.09 0.05 0.13 0.02 0.01 0.01 -0.00 -0.03 0.00 -0.01 -0.00 0.01 -0.01 0.19 -0.45 -0.05 0.02 0.15 0.10 0.19 -0.44 -0.02 0.01 -0.00 0.00 -0.07 -0.00 -0.00 0.05 -0.03 -0.04 0.00 -0.03 0.04 -0.04 0.02 0.04 -0.01 0.09 0.02 0.03 -0.01 -0.13 -0.10 0.22 0.01 0.10 -0.04 -0.02 0.03 0.02 0.09 -0.00 0.02 -0.00 0.01 0.05 -0.02 -0.00 0.01 -0.01 0.05 0.09 0.07 -0.13 0.07 0.00 0.12 -0.05 0.01 -0.05 0.05 -0.01 0.00 -0.00 -0.00 0.03 -0.18 -0.00 0.01 0.06 -0.03 -0.07 -0.08 -0.02 -0.02 -0.03 0.04 0.02 -0.17 -0.03 0.01 0.06 0.18 -0.02 0.02 0.07 0.01 -0.05 -0.02 0.05 0.06 -0.01 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.11 0.06 -0.08 0.14 -0.10 -0.12 -0.09 0.05 -0.00 -0.01 -0.01 0.00 0.03 -0.01 0.00 -0.00 -0.01 0.01 0.13 -0.56 -0.06 0.01 -0.12 -0.12 0.11 -0.47 -0.05 0.06 0.04 0.00 0.20 -0.02 0.07 -0.06 0.11 0.03 -0.06 0.02 -0.13 -0.03 -0.01 -0.01 0.07 -0.01 0.02 0.14 -0.10 -0.06 -0.09 -0.00 -0.02 0.20 0.13 -0.03 0.09 0.06 0.14 -0.00 -0.01 0.00 0.04 0.02 -0.02 0.00 0.00 -0.00 -0.17 -0.11 0.11 0.01 0.07 0.03 -0.23 -0.09 -0.06 -0.05 0.00 -0.05 0.00 0.00 0.00 -0.06 -0.03 0.02 -0.01 -0.16 0.04 0.02 0.09 -0.05 -0.13 -0.05 0.02 -0.07 -0.05 -0.03 0.08 -0.03 0.54 -0.22 -0.07 -0.07 -0.00 -0.04 -0.00 0.02 0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.02 -0.01 -0.06 -0.20 -0.13 -0.22 -0.18 0.05 -0.03 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.10 -0.05 -0.01 0.12 0.05 -0.14 -0.06 -0.06 -0.00 -0.05 -0.01 -0.00 -0.14 0.00 -0.03 0.11 -0.04 -0.10 0.02 -0.00 0.11 0.02 -0.03 -0.09 0.08 -0.12 -0.00 -0.08 -0.10 -0.02 -0.05 -0.01 -0.02 0.02 0.27 0.02 0.11 0.07 0.16 0.00 -0.04 0.00 -0.09 -0.09 -0.05 0.00 -0.02 0.02 -0.07 0.11 0.07 0.11 -0.13 0.10 -0.06 0.11 -0.07 0.02 0.01 -0.05 -0.01 -0.00 0.00 -0.04 0.01 -0.02 0.02 0.11 -0.03 0.09 -0.05 0.01 0.11 0.08 0.03 -0.01 -0.02 -0.02 0.13 -0.08 0.50 -0.21 -0.08 -0.07 -0.01 0.03 0.04 -0.06 -0.08 0.00 -0.03 0.01 0.07 0.02 0.04 -0.03 0.18 -0.06 0.08 -0.11 -0.01 -0.20 -0.12 0.30 -0.02 0.03 0.02 -0.01 -0.06 0.01 -0.00 0.01 0.03 -0.02 -0.13 0.16 -0.03 -0.05 -0.05 -0.09 -0.03 0.09 0.04 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.04 -0.13 -0.01 -0.00 0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.00 -0.01 0.00 -0.03 0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.00 0.01 -0.24 0.82 0.07 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.07 -0.18 -0.02 0.01 0.00 0.00 -0.14 0.43 0.03 0.02 0.01 0.00 -0.07 0.01 -0.03 0.04 -0.03 -0.05 0.05 0.07 0.11 -0.04 -0.03 0.06 0.02 0.03 0.01 0.09 0.01 -0.05 -0.01 -0.00 -0.00 0.08 -0.03 -0.04 0.03 -0.02 -0.00 -0.01 0.06 0.01 -0.01 0.03 0.21 -0.01 0.07 -0.04 -0.03 -0.09 -0.19 0.05 -0.07 -0.01 -0.14 0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.02 0.00 0.04 -0.01 -0.02 0.03 0.09 -0.03 -0.05 -0.09 -0.02 -0.01 -0.01 0.01 0.02 0.07 0.04 -0.07 -0.05 0.02 -0.09 -0.07 0.13 0.09 0.08 0.19 -0.07 -0.29 -0.11 -0.19 0.14 0.09 -0.26 -0.45 -0.23 0.05 0.28 -0.06 -0.03 0.00 -0.11 -0.09 0.01 0.24 -0.05 0.01 -0.12 -0.12 0.04 -0.01 -0.05 0.01 -0.02 -0.02 -0.12 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.02 0.02 0.07 -0.04 0.00 0.01 0.00 0.01 -0.00 -0.04 -0.00 -0.00 0.00 0.03 -0.04 -0.00 -0.03 0.05 0.01 -0.00 -0.06 -0.02 -0.01 0.02 0.07 0.01 -0.10 0.06 0.01 -0.02 -0.07 0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.02 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.03 -0.00 -0.01 -0.03 -0.00 -0.01 -0.00 -0.02 0.02 0.06 -0.11 0.10 0.04 -0.02 0.08 0.05 -0.13 -0.04 -0.13 -0.32 0.12 0.46 0.21 0.32 -0.21 0.04 -0.07 -0.21 -0.03 0.03 0.10 -0.02 0.02 -0.00 0.15 0.15 -0.01 -0.38 0.09 0.00 0.22 0.19 -0.06 0.00 -0.03 -0.00 0.01 -0.02 -0.07 -0.01 0.02 0.00 0.04 0.02 -0.00 -0.11 0.03 -0.03 0.12 -0.00 -0.12 0.03 0.04 0.11 0.01 0.03 0.02 -0.01 0.05 -0.00 0.14 0.11 0.10 0.01 -0.00 0.01 0.05 -0.11 0.01 -0.08 -0.02 -0.12 -0.00 -0.01 -0.01 0.12 -0.08 -0.13 0.00 -0.03 0.02 -0.10 -0.06 0.15 0.05 -0.06 0.03 -0.16 -0.07 -0.05 -0.02 -0.02 0.01 0.01 -0.01 0.01 0.00 0.02 0.02 -0.01 0.04 -0.00 -0.01 0.02 -0.11 -0.14 -0.03 0.07 -0.02 -0.01 0.00 -0.08 0.02 -0.23 0.03 0.04 -0.03 -0.01 0.02 0.00 -0.03 0.00 -0.05 -0.10 0.04 0.14 0.05 0.09 -0.07 -0.17 -0.03 0.60 -0.13 -0.12 -0.23 -0.04 -0.01 0.01 0.05 0.05 -0.00 -0.11 0.02 0.00 0.07 0.06 -0.02 0.05 -0.14 0.00 -0.09 0.12 0.22 -0.04 0.01 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.02 0.05 0.00 -0.02 -0.01 -0.01 -0.01 0.04 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.01 0.01 -0.00 0.01 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.17 -0.02 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.03 -0.01 -0.00 0.01 -0.04 -0.00 -0.00 0.01 -0.02 0.02 0.01 0.03 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 -0.01 0.03 -0.01 0.01 -0.00 0.03 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.28 0.87 0.09 0.04 0.04 -0.01 -0.10 0.32 0.02 -0.01 -0.01 -0.00 0.02 -0.02 0.01 -0.02 -0.00 0.02 -0.01 -0.01 -0.02 0.01 0.02 0.00 0.02 0.02 0.01 0.03 0.00 -0.04 -0.01 0.00 0.00 0.05 -0.03 -0.02 0.01 0.03 -0.01 -0.05 -0.03 -0.03 -0.04 0.05 0.12 -0.02 -0.00 0.04 -0.01 0.03 -0.06 0.01 -0.05 -0.10 -0.03 0.06 -0.02 -0.01 0.00 -0.01 0.05 0.01 0.01 0.00 -0.03 0.01 0.01 0.01 -0.01 0.01 -0.11 -0.07 0.05 0.04 0.05 -0.01 -0.02 -0.01 0.01 -0.02 0.10 -0.10 0.02 -0.04 -0.05 -0.05 -0.14 0.03 0.01 -0.02 0.07 -0.02 0.06 -0.06 -0.04 0.04 -0.09 0.19 0.56 -0.07 0.02 0.02 -0.04 -0.02 -0.01 0.10 -0.03 -0.01 0.11 -0.01 -0.01 -0.03 -0.03 -0.00 -0.06 0.11 0.01 -0.19 0.10 0.62 -0.03 0.07 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.07 -0.06 0.03 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.02 -0.02 0.03 -0.05 0.01 0.15 0.13 0.10 -0.01 0.02 0.04 0.07 -0.01 -0.11 -0.00 0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.14 -0.05 -0.04 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.04 -0.03 0.02 0.01 0.02 -0.01 0.00 -0.00 -0.01 0.05 -0.03 0.16 -0.11 -0.03 0.15 0.11 0.38 -0.03 0.06 0.03 -0.30 0.09 -0.12 0.23 0.16 -0.16 -0.03 0.08 0.21 -0.03 0.01 0.01 -0.01 -0.00 -0.00 -0.28 0.11 0.03 -0.41 0.06 0.05 0.19 0.14 0.01 -0.01 0.02 0.01 -0.08 0.04 0.24 -0.00 -0.01 -0.00 0.03 0.01 -0.00 -0.05 0.04 -0.02 0.04 0.00 -0.03 0.02 0.03 0.05 0.00 -0.00 -0.03 -0.03 -0.06 -0.00 -0.15 -0.11 -0.10 0.01 -0.01 -0.02 -0.10 0.06 -0.02 0.04 0.02 0.11 0.01 -0.02 -0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.06 -0.11 0.00 0.05 0.04 -0.09 0.10 -0.16 0.07 0.03 -0.00 0.02 -0.01 0.00 0.00 -0.02 0.05 -0.02 -0.01 -0.03 0.00 0.04 0.21 -0.13 -0.17 -0.06 0.02 0.03 0.05 0.01 0.04 0.01 0.09 0.01 0.02 0.10 0.00 0.03 0.05 -0.05 -0.04 -0.02 0.03 -0.01 -0.00 -0.05 -0.02 -0.01 -0.14 0.07 0.38 0.21 -0.01 0.10 0.06 0.08 0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.05 -0.02 -0.01 0.12 -0.24 -0.03 0.10 0.35 0.44 0.12 -0.20 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.01 -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 -0.01 0.00 -0.03 0.09 0.01 -0.02 0.00 -0.00 -0.02 0.05 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.05 -0.14 -0.01 -0.00 0.00 0.01 -0.02 0.01 0.00 0.01 0.01 0.05 -0.02 -0.02 -0.00 0.03 -0.00 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.13 -0.43 -0.03 -0.03 -0.02 -0.00 0.01 -0.01 -0.00 -0.04 -0.02 0.00 0.08 -0.25 -0.03 0.01 0.01 0.00 -0.25 0.79 0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.06 0.03 -0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.00 0.00 -0.01 -0.02 0.04 -0.01 0.07 -0.09 0.01 -0.10 0.17 -0.07 -0.00 -0.00 -0.00 -0.08 -0.03 0.03 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 0.13 -0.03 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.02 -0.01 -0.00 0.06 -0.06 -0.03 0.14 -0.15 -0.04 -0.06 -0.08 -0.46 0.25 0.23 0.09 -0.33 0.02 -0.03 0.22 0.06 0.16 0.00 0.01 -0.00 0.01 0.00 0.01 0.02 -0.06 0.00 0.17 0.18 0.03 -0.19 0.08 0.04 0.41 0.18 0.01 0.02 -0.04 0.00 0.01 0.01 0.01 -0.02 0.10 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -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 0.00 -0.00 -0.00 -0.00 -0.00 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 0.05 -0.01 0.01 0.02 0.03 -0.05 -0.16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.01 -0.02 -0.01 0.02 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 0.02 -0.03 -0.11 -0.19 0.27 0.91 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.03 0.00 -0.16 -0.02 -0.02 -0.01 0.23 0.04 0.38 -0.01 0.03 -0.01 0.01 -0.00 0.03 -0.00 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 -0.00 0.01 -0.01 0.01 -0.14 -0.02 -0.20 0.01 -0.00 0.00 0.18 0.07 -0.07 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.00 0.00 -0.31 -0.10 0.09 0.01 0.01 0.00 0.04 -0.01 0.03 -0.00 0.01 -0.02 0.00 0.01 0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 0.02 -0.00 -0.00 0.27 0.06 -0.26 0.04 0.01 -0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.13 -0.02 -0.31 0.01 0.02 0.03 -0.43 -0.13 -0.28 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 0.03 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.03 -0.03 0.00 -0.05 0.03 0.07 0.05 -0.11 0.01 0.00 0.00 -0.01 -0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.02 0.02 0.09 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.07 -0.09 0.18 -0.07 0.04 0.03 0.23 0.23 -0.29 -0.02 -0.28 -0.08 -0.01 -0.04 -0.29 -0.01 -0.15 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.01 0.01 0.55 0.01 -0.11 -0.03 -0.06 -0.20 -0.36 -0.03 -0.17 0.01 -0.00 0.01 0.00 -0.02 -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 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.03 0.11 -0.01 0.01 0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.03 -0.03 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 0.01 0.03 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 0.13 -0.19 -0.64 0.02 -0.04 -0.13 0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.13 0.19 0.66 -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 0.05 -0.05 -0.14 -0.04 -0.09 0.14 -0.01 -0.02 0.09 0.03 -0.02 -0.10 0.04 -0.20 0.03 -0.04 0.21 -0.02 -0.03 0.02 0.07 0.02 -0.00 0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.02 -0.07 0.05 -0.03 -0.10 -0.06 0.31 -0.01 0.00 -0.03 0.02 0.02 -0.20 -0.01 0.01 0.01 -0.02 -0.07 0.03 0.02 0.00 0.00 0.06 0.01 0.06 -0.00 0.15 -0.04 0.18 0.14 0.44 -0.02 0.00 -0.07 0.03 -0.01 0.04 0.08 -0.01 0.08 0.07 -0.00 0.06 -0.03 0.03 0.10 -0.10 0.02 -0.02 0.06 -0.00 0.31 -0.17 -0.02 0.03 0.05 0.01 0.06 0.07 -0.01 0.05 0.04 0.05 -0.19 -0.01 -0.11 -0.09 -0.07 0.02 -0.36 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.03 -0.04 0.02 0.00 0.00 0.03 -0.03 -0.03 -0.03 -0.01 -0.02 -0.03 0.08 -0.07 -0.11 -0.11 0.10 -0.01 -0.01 -0.02 0.03 0.01 0.01 0.00 -0.01 0.04 0.00 -0.02 0.00 -0.02 0.02 -0.01 -0.03 0.02 -0.01 0.05 0.02 -0.12 -0.01 0.00 -0.03 0.01 -0.01 0.18 -0.01 -0.02 0.02 -0.00 -0.03 0.01 0.02 0.01 0.00 -0.04 -0.01 -0.03 -0.15 0.20 -0.43 0.37 0.08 0.41 -0.02 0.09 -0.11 -0.02 -0.07 0.04 0.12 -0.02 0.10 0.10 -0.00 0.10 -0.01 0.04 0.01 -0.03 0.03 -0.02 0.20 0.08 -0.14 -0.19 -0.03 0.03 0.07 0.01 0.07 0.07 -0.02 0.07 0.15 0.00 0.30 0.02 -0.04 0.01 0.00 -0.00 0.13 -0.00 -0.00 0.00 0.01 -0.01 -0.06 0.15 0.02 -0.19 -0.04 -0.11 -0.18 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.03 -0.01 0.01 -0.01 0.02 0.01 0.01 0.02 -0.03 0.01 -0.02 0.03 -0.07 -0.13 -0.02 0.03 0.01 -0.01 0.03 0.06 0.00 0.00 -0.01 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.23 0.19 0.77 0.00 -0.02 -0.01 0.04 0.02 0.00 0.00 0.00 -0.00 0.01 -0.01 0.06 -0.07 0.02 -0.03 0.01 -0.02 0.04 0.01 -0.03 0.05 -0.09 0.00 -0.10 -0.06 -0.01 -0.03 0.00 0.01 -0.09 0.09 -0.06 -0.32 -0.00 0.00 -0.01 0.07 0.03 -0.01 -0.03 0.00 -0.02 0.03 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.07 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.06 0.02 0.01 0.01 -0.00 0.01 -0.01 0.00 0.02 0.00 -0.00 0.01 0.00 0.00 0.01 0.08 -0.06 -0.03 -0.04 0.07 -0.12 -0.02 -0.00 -0.00 0.15 -0.05 0.11 -0.00 0.02 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.13 0.02 -0.02 -0.00 0.00 -0.02 -0.00 0.03 0.03 -0.00 0.02 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.08 -0.09 0.02 0.04 -0.11 -0.10 -0.03 0.04 -0.16 -0.02 0.22 -0.26 0.45 0.00 0.48 0.29 0.07 0.09 0.02 0.00 0.02 0.01 -0.02 -0.00 -0.05 -0.02 0.00 -0.27 -0.13 0.02 0.08 -0.02 0.05 -0.23 -0.12 0.06 -0.03 -0.01 -0.04 -0.02 0.02 -0.02 0.00 0.00 0.00 0.02 0.01 0.00 0.10 -0.10 0.05 -0.05 -0.04 0.05 -0.03 -0.08 -0.06 0.04 0.00 -0.01 0.04 0.02 0.00 0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.03 -0.08 -0.03 0.04 0.01 -0.01 0.01 -0.05 0.01 -0.02 -0.04 0.01 -0.01 -0.03 0.29 -0.10 0.15 -0.19 0.09 0.06 -0.12 0.05 -0.02 -0.01 0.01 0.03 -0.00 -0.01 -0.01 -0.00 0.01 -0.03 0.32 -0.05 -0.04 0.13 -0.05 -0.18 -0.09 -0.01 0.00 0.00 -0.01 -0.11 0.14 -0.19 0.16 0.04 0.17 0.00 0.05 -0.01 -0.02 -0.10 0.08 -0.06 -0.01 -0.07 -0.03 -0.02 0.02 0.02 -0.37 0.11 -0.13 -0.34 0.06 -0.14 -0.04 0.02 -0.02 0.02 0.01 0.02 0.01 0.02 0.09 0.02 0.02 -0.06 -0.02 -0.02 -0.27 0.16 -0.10 0.00 0.00 -0.01 0.02 0.01 0.00 -0.10 0.04 -0.04 -0.08 -0.02 0.05 -0.06 -0.06 -0.07 -0.02 0.01 0.01 -0.07 -0.02 -0.02 0.01 0.01 0.01 -0.00 0.01 -0.08 -0.02 -0.03 -0.03 0.06 0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.02 0.05 0.03 -0.00 0.02 0.00 0.01 -0.08 0.03 -0.02 0.03 0.01 -0.00 -0.00 -0.00 0.01 0.03 0.00 0.05 0.43 0.08 0.11 0.03 -0.03 0.01 -0.14 -0.07 -0.01 -0.07 -0.03 0.06 0.08 -0.09 0.18 -0.12 0.00 -0.07 0.00 -0.07 0.03 0.03 0.05 -0.02 -0.02 0.01 -0.03 -0.02 0.00 -0.04 0.07 0.05 -0.01 -0.02 0.10 -0.05 0.56 0.17 -0.06 0.06 0.01 -0.01 -0.03 -0.01 -0.03 -0.04 0.00 -0.02 0.28 0.07 0.24 0.26 -0.07 0.07 -0.08 -0.03 0.06 -0.00 -0.00 -0.00 0.05 -0.03 0.02 0.02 0.00 -0.01 0.02 0.01 0.02 -0.02 -0.00 0.01 -0.09 -0.02 -0.03 0.01 0.02 0.02 -0.00 0.01 -0.10 -0.02 -0.04 -0.02 0.07 0.04 -0.00 -0.01 -0.00 0.01 0.02 0.01 -0.01 0.02 0.00 -0.01 -0.02 0.02 -0.01 0.01 -0.02 0.01 0.02 -0.02 0.01 0.04 0.02 -0.00 -0.01 -0.00 0.01 0.04 0.01 0.05 -0.16 0.01 -0.05 -0.02 0.01 -0.01 0.03 0.01 0.00 -0.09 -0.04 0.07 0.10 -0.11 0.21 -0.14 0.00 -0.09 -0.00 -0.07 0.03 0.03 0.06 -0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.04 -0.02 -0.07 0.01 -0.03 -0.07 0.02 0.70 0.21 -0.07 0.06 0.00 -0.01 -0.04 -0.01 -0.03 -0.05 0.00 -0.02 0.34 0.09 0.28 -0.14 0.03 -0.04 -0.10 -0.04 0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.05 -0.05 -0.02 0.08 0.04 0.08 -0.01 -0.01 -0.00 -0.14 -0.14 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.09 0.10 -0.08 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.02 -0.00 0.03 0.00 0.00 -0.01 -0.00 0.01 0.04 -0.03 0.01 0.04 -0.06 -0.04 0.06 0.18 0.09 -0.05 0.13 -0.08 -0.13 -0.02 0.36 -0.27 0.11 -0.33 -0.05 -0.05 -0.01 -0.03 -0.05 0.01 0.02 0.00 -0.00 -0.26 -0.20 0.01 0.56 0.02 0.11 0.06 -0.14 0.16 0.01 0.01 0.00 0.00 0.02 -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 -0.09 0.21 -0.02 -0.01 -0.01 0.00 0.02 0.00 0.03 -0.00 -0.01 0.08 -0.08 0.00 -0.08 0.20 -0.16 -0.01 -0.10 -0.11 0.13 0.01 -0.01 -0.00 0.04 0.02 -0.08 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.08 -0.01 -0.02 0.06 -0.02 -0.01 0.06 0.01 0.01 -0.00 0.00 0.03 -0.01 0.04 0.00 0.01 0.06 0.02 -0.06 0.22 -0.21 -0.12 -0.02 0.05 0.16 -0.04 -0.37 0.15 0.19 0.29 -0.07 -0.09 0.04 -0.14 -0.13 -0.01 -0.17 -0.09 -0.09 -0.00 -0.09 -0.12 0.02 -0.25 -0.07 -0.06 0.26 0.06 -0.03 -0.19 -0.03 -0.12 -0.14 0.04 -0.12 -0.03 -0.02 0.06 -0.03 0.04 -0.02 0.10 0.03 0.06 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 0.03 0.01 0.00 0.00 -0.01 -0.01 0.03 0.02 -0.10 -0.01 0.01 -0.00 0.00 -0.02 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.00 -0.06 -0.02 -0.04 0.00 -0.00 0.00 0.06 0.03 -0.07 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.03 -0.00 -0.01 -0.05 -0.03 0.16 -0.01 0.02 -0.06 0.03 0.00 0.03 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 0.06 0.06 -0.00 0.06 0.08 -0.01 -0.45 -0.14 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.18 0.06 0.00 0.03 -0.03 0.02 0.13 -0.02 0.80 -0.02 -0.01 -0.00 -0.03 0.02 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.02 0.01 -0.01 0.02 0.01 -0.00 0.01 0.01 -0.05 0.03 0.01 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.01 -0.04 -0.01 -0.00 -0.11 0.00 -0.03 -0.00 -0.11 0.03 -0.02 -0.01 0.03 -0.01 -0.02 -0.00 0.01 0.01 -0.03 0.11 -0.01 0.03 0.01 0.15 -0.04 0.24 0.04 0.04 -0.03 -0.01 0.05 -0.05 0.06 -0.02 0.04 -0.00 0.01 -0.01 0.02 -0.03 -0.02 -0.05 0.01 0.04 0.00 -0.03 0.04 -0.02 0.07 -0.43 -0.35 0.04 -0.36 -0.54 0.09 -0.01 -0.01 0.03 -0.01 0.03 0.01 -0.07 0.00 0.01 0.04 0.02 -0.01 0.04 0.02 -0.02 -0.15 0.19 -0.09 -0.02 -0.01 0.11 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.02 -0.12 0.01 -0.13 -0.03 -0.05 0.04 0.03 0.02 0.01 -0.01 0.12 -0.13 -0.10 -0.13 0.02 0.16 0.09 0.03 0.06 -0.04 0.05 0.00 -0.01 -0.00 -0.02 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.00 -0.01 0.00 0.01 -0.13 -0.00 0.02 -0.01 0.02 -0.00 0.08 0.01 0.03 -0.02 -0.00 0.00 -0.00 0.03 -0.00 0.01 0.12 0.04 -0.07 0.07 -0.02 0.29 -0.24 0.09 -0.04 0.02 0.06 -0.04 -0.03 -0.02 -0.00 0.01 -0.00 0.07 0.03 0.03 -0.00 -0.11 -0.13 0.00 -0.11 -0.10 0.00 -0.47 -0.13 -0.09 -0.05 -0.03 0.00 0.07 0.00 0.02 -0.02 -0.03 0.03 0.22 0.05 0.25 0.00 0.00 -0.01 0.27 0.05 0.39 0.00 0.00 -0.00 0.02 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.03 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.06 -0.04 0.03 0.00 0.01 0.01 0.04 0.02 0.00 -0.07 -0.00 -0.02 -0.05 0.07 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.05 0.07 -0.03 0.06 -0.00 0.01 -0.01 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.02 -0.01 0.01 -0.41 -0.39 0.04 -0.06 0.06 -0.03 0.03 0.01 -0.00 -0.02 0.02 0.01 -0.03 0.01 0.01 0.04 0.01 0.00 -0.02 -0.00 -0.03 0.76 -0.09 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 0.00 0.00 0.00 -0.08 0.08 0.03 -0.03 -0.01 0.00 0.00 0.01 0.01 0.00 -0.00 0.02 -0.01 -0.02 -0.01 0.08 -0.03 -0.02 0.10 -0.10 -0.10 -0.00 0.01 -0.01 -0.08 0.11 0.12 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 0.03 -0.07 -0.09 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.04 0.01 0.11 0.02 -0.10 -0.11 0.03 0.26 0.20 -0.28 -0.25 -0.20 0.08 -0.05 -0.21 -0.10 -0.15 0.35 0.04 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.02 -0.26 0.14 0.05 -0.12 0.07 0.19 0.44 0.09 0.08 0.04 0.01 0.03 -0.07 0.01 -0.01 0.03 0.01 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.11 -0.05 0.11 -0.12 -0.08 -0.07 -0.00 -0.00 0.04 0.01 0.06 0.14 -0.02 -0.03 -0.04 -0.00 0.00 0.01 0.31 0.16 0.02 0.00 -0.01 -0.01 0.10 0.03 0.01 0.05 0.02 0.01 -0.13 -0.01 -0.02 0.03 0.02 -0.05 -0.00 0.00 0.00 0.02 0.01 -0.12 0.02 0.02 -0.00 -0.05 -0.09 0.01 -0.00 0.01 -0.00 0.02 0.01 -0.02 -0.01 -0.05 -0.10 0.06 -0.06 -0.05 -0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.01 0.02 0.01 -0.00 -0.01 -0.03 -0.11 0.01 -0.42 -0.34 0.02 0.13 0.04 -0.06 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.00 0.04 0.02 -0.11 -0.57 -0.03 -0.11 0.07 0.01 0.14 -0.00 0.00 -0.00 0.03 -0.04 0.02 -0.02 -0.02 0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.01 0.04 0.01 0.04 -0.02 0.01 -0.01 0.05 0.02 -0.05 -0.05 -0.01 -0.02 0.01 0.02 -0.00 0.01 0.00 -0.01 0.08 -0.21 0.08 -0.01 0.00 0.01 -0.03 -0.16 0.04 -0.01 0.16 -0.05 -0.04 0.05 -0.02 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.03 -0.01 0.04 -0.00 0.28 -0.09 -0.08 0.03 -0.02 0.09 -0.08 0.04 -0.02 -0.01 0.01 0.07 -0.12 -0.03 -0.11 0.12 0.08 0.01 -0.05 0.07 -0.02 0.02 -0.05 -0.05 -0.01 -0.04 0.03 -0.00 0.04 0.30 0.54 -0.10 -0.07 0.02 -0.02 0.12 0.04 -0.02 -0.02 -0.01 -0.00 0.03 0.01 0.01 0.01 -0.01 0.02 -0.38 -0.10 -0.22 -0.23 0.06 -0.07 0.00 -0.00 0.08 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.04 -0.01 -0.05 -0.01 -0.06 -0.01 0.00 -0.01 -0.08 -0.03 0.07 0.08 0.02 0.05 -0.01 -0.03 -0.01 -0.00 -0.02 0.01 -0.01 -0.07 0.03 0.00 -0.01 -0.02 -0.02 -0.04 0.00 -0.01 0.04 -0.01 0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 0.01 0.02 0.04 0.01 -0.07 -0.00 0.07 -0.02 -0.02 0.02 -0.01 0.02 -0.02 0.01 0.02 0.01 -0.00 -0.11 0.20 0.07 0.18 -0.23 -0.18 -0.02 0.10 -0.11 0.02 -0.11 0.12 -0.01 0.00 -0.00 0.08 0.02 0.01 0.09 0.16 -0.02 0.03 0.04 -0.00 -0.20 -0.07 0.04 0.04 -0.02 -0.00 0.01 -0.01 -0.04 -0.06 -0.00 -0.02 0.64 0.17 0.38 0.00 0.02 -0.00 -0.04 0.00 -0.18 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.05 0.00 -0.05 -0.01 0.06 0.02 0.01 0.01 0.03 0.01 0.00 -0.00 -0.02 -0.02 0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.02 -0.01 -0.00 0.02 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.02 -0.01 0.06 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.03 -0.12 0.25 0.20 0.15 -0.23 -0.20 -0.02 0.18 -0.16 -0.01 -0.28 0.22 -0.29 -0.00 -0.15 0.37 0.04 0.15 -0.00 0.00 0.01 0.01 0.00 0.00 0.21 0.06 -0.05 0.04 -0.10 -0.02 0.13 -0.01 -0.07 -0.19 -0.07 0.01 -0.24 -0.06 -0.17 0.07 -0.00 0.01 0.09 0.01 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 0.01 0.01 -0.02 -0.05 -0.01 0.04 0.02 0.01 0.00 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.02 0.05 -0.02 -0.00 -0.00 -0.02 0.03 -0.04 -0.03 -0.02 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.07 0.01 0.00 0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 0.00 -0.03 -0.11 0.18 0.13 0.14 -0.19 -0.15 -0.02 0.16 -0.18 0.06 0.04 0.08 0.52 0.00 0.28 -0.34 -0.02 -0.23 -0.05 -0.05 0.00 0.14 0.15 -0.02 0.16 0.05 -0.04 0.06 0.11 0.02 -0.22 -0.01 -0.01 0.13 0.10 -0.08 -0.13 -0.03 -0.11 -0.05 0.01 -0.01 0.08 0.01 0.18 -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 -0.02 -0.01 0.04 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 -0.00 0.07 -0.02 0.02 -0.01 0.02 -0.10 -0.05 -0.01 0.02 0.01 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.04 0.03 0.05 -0.01 0.01 -0.01 0.00 0.05 -0.05 0.03 -0.00 -0.00 -0.01 0.02 -0.05 -0.06 -0.03 0.07 0.07 0.01 -0.12 0.10 -0.01 0.05 -0.08 -0.20 0.01 -0.10 0.06 -0.01 0.06 -0.30 -0.37 0.05 0.49 0.54 -0.06 0.02 0.01 -0.02 -0.04 -0.03 -0.00 0.06 0.01 0.02 -0.03 -0.03 0.03 0.07 0.02 0.01 -0.27 0.03 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.04 0.02 0.01 0.09 0.03 -0.05 -0.04 -0.01 0.01 0.03 0.01 -0.05 -0.08 -0.04 -0.02 0.04 0.01 0.01 0.03 -0.01 0.01 0.02 0.12 -0.04 -0.02 -0.01 -0.05 0.08 -0.10 0.05 -0.04 -0.04 0.00 -0.08 -0.08 0.01 0.04 0.01 -0.01 0.00 -0.00 0.03 -0.05 -0.02 0.06 -0.00 0.10 -0.03 0.08 -0.03 0.03 -0.00 0.09 -0.02 -0.02 -0.01 0.09 0.03 0.01 0.05 -0.03 -0.08 -0.10 -0.02 0.35 -0.29 0.00 -0.29 0.28 0.18 -0.01 0.09 0.11 0.04 -0.01 -0.09 -0.09 0.01 0.13 0.16 -0.02 -0.31 -0.10 0.03 0.07 -0.00 0.00 -0.05 -0.02 -0.07 -0.05 0.02 -0.05 -0.02 -0.02 0.09 -0.19 0.00 -0.04 -0.17 -0.03 -0.39 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.05 -0.02 -0.02 -0.06 -0.02 0.14 0.07 0.02 -0.00 -0.02 -0.01 0.05 0.04 0.01 -0.03 -0.04 -0.01 0.01 -0.03 0.01 -0.01 -0.13 0.06 -0.04 0.01 0.01 0.05 0.12 -0.14 0.06 -0.11 -0.10 0.00 -0.06 -0.13 0.02 0.03 0.01 -0.04 0.00 -0.00 -0.03 0.00 0.01 -0.11 -0.02 0.13 -0.04 0.12 -0.00 0.03 -0.03 0.19 -0.06 -0.01 -0.00 -0.04 -0.08 0.11 0.01 0.06 -0.00 0.05 0.02 -0.34 0.28 0.01 0.33 -0.30 -0.15 0.01 -0.07 -0.14 -0.04 -0.01 0.25 0.34 -0.04 0.02 -0.05 0.01 0.16 0.05 -0.06 -0.07 0.01 0.00 0.03 0.02 0.07 0.06 -0.02 0.04 0.15 0.04 -0.02 0.18 -0.01 0.04 0.04 0.01 0.12 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 -0.02 0.01 0.00 -0.01 0.29 0.07 0.02 0.00 0.03 0.01 -0.00 -0.09 -0.03 -0.10 0.01 0.00 0.01 0.02 0.00 0.00 -0.02 -0.07 0.01 -0.01 -0.00 -0.02 -0.04 0.06 -0.02 0.03 0.02 0.00 0.05 0.05 -0.00 0.18 0.06 -0.14 0.00 -0.00 0.01 -0.10 -0.01 -0.18 0.00 -0.07 0.02 -0.05 0.02 -0.02 -0.00 -0.05 0.01 -0.07 -0.03 0.11 -0.00 0.03 0.02 -0.14 0.17 0.16 -0.01 0.15 -0.13 -0.01 -0.10 0.10 0.09 -0.00 0.04 0.03 0.02 -0.01 0.03 0.02 0.00 -0.12 -0.14 0.02 -0.26 -0.07 -0.10 0.02 -0.01 0.00 -0.03 -0.00 -0.03 -0.02 0.00 -0.02 0.26 0.06 0.07 0.14 -0.01 0.03 -0.27 -0.04 -0.54 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 0.03 -0.02 -0.01 0.02 0.03 -0.00 -0.01 -0.04 -0.01 0.04 0.04 0.04 0.01 0.02 -0.01 -0.05 0.04 0.00 -0.01 -0.03 -0.00 -0.00 -0.03 -0.01 -0.04 -0.00 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.02 0.01 -0.03 -0.01 0.02 -0.00 -0.00 0.02 0.04 0.01 -0.04 0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.06 0.16 -0.31 -0.21 -0.24 0.44 0.38 -0.00 0.26 -0.18 -0.02 -0.28 0.25 0.18 -0.02 0.08 0.14 0.05 0.02 0.04 0.05 -0.00 0.04 0.03 0.00 0.16 0.06 0.00 0.07 -0.00 -0.00 -0.01 -0.02 -0.05 -0.02 0.03 -0.03 0.09 0.03 -0.01 0.06 0.00 0.01 0.08 0.01 0.20 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.02 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.13 -0.01 -0.08 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.09 -0.08 0.08 -0.13 -0.11 0.07 -0.27 0.43 0.01 0.03 -0.04 0.33 -0.01 0.27 0.46 -0.00 0.34 -0.02 -0.02 0.01 0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.26 0.04 -0.06 0.18 -0.08 -0.05 0.12 0.12 -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 -0.00 0.00 0.00 0.00 -0.02 0.03 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.03 0.05 -0.04 0.04 -0.07 -0.01 -0.00 0.00 0.06 -0.02 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.01 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.14 -0.26 -0.25 0.09 -0.18 -0.17 -0.01 -0.14 0.22 0.15 -0.36 0.47 -0.07 -0.01 -0.02 -0.28 0.01 -0.24 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.18 0.02 -0.10 0.19 -0.03 0.12 0.23 0.03 0.15 -0.00 0.00 -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 0.01 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.00 0.01 0.01 0.00 -0.01 0.01 0.02 0.00 0.02 -0.05 -0.07 -0.01 -0.00 0.00 0.01 0.00 0.00 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 -0.01 -0.11 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.18 0.34 0.35 -0.11 0.25 0.24 -0.01 0.08 -0.04 0.05 0.06 -0.02 -0.02 0.00 -0.04 -0.03 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.01 -0.01 0.40 0.07 -0.17 0.39 -0.10 0.11 0.36 0.14 0.17 -0.02 -0.01 0.01 -0.03 0.00 -0.01 -0.00 0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.21 0.07 0.07 -0.02 0.01 0.02 -0.15 -0.05 0.05 -0.14 -0.08 -0.09 0.01 0.05 0.07 0.01 -0.04 0.06 0.01 0.00 -0.01 0.02 0.02 -0.00 0.05 0.00 0.01 0.01 0.03 -0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.09 -0.07 -0.01 0.00 0.12 0.05 -0.07 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.01 -0.09 -0.01 -0.13 0.06 -0.04 -0.11 -0.01 -0.22 -0.24 -0.02 0.19 -0.32 -0.10 0.20 -0.27 -0.07 0.01 -0.08 0.04 -0.02 0.04 -0.09 -0.10 0.01 -0.07 -0.03 -0.01 0.21 0.06 0.08 0.24 0.06 -0.10 0.24 -0.07 0.05 0.19 0.10 0.07 0.21 0.05 -0.03 -0.15 0.01 -0.04 0.01 -0.02 0.25 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.07 0.02 0.01 -0.02 0.00 0.02 -0.05 -0.02 0.01 -0.05 -0.02 -0.04 0.03 -0.05 -0.05 -0.02 0.05 -0.08 0.00 -0.01 -0.00 -0.02 -0.02 0.01 0.04 0.01 0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.00 0.03 0.06 0.00 -0.00 0.04 0.01 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.01 -0.01 -0.03 0.01 -0.03 -0.00 -0.04 -0.17 0.32 0.39 -0.04 0.16 0.16 0.02 -0.22 0.44 0.18 -0.21 0.33 0.09 -0.02 0.11 -0.05 0.02 -0.05 -0.05 -0.04 -0.00 -0.03 0.01 -0.01 0.05 0.01 0.03 -0.20 -0.05 0.08 -0.21 0.06 -0.03 -0.16 -0.09 -0.05 0.06 0.02 -0.00 -0.14 0.02 -0.04 -0.00 -0.00 0.06 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.06 -0.02 0.00 0.03 0.03 -0.01 0.04 0.01 -0.00 0.05 0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 -0.07 -0.11 0.02 0.00 0.00 -0.00 0.22 0.14 0.00 -0.15 -0.01 -0.03 -0.14 0.03 -0.04 0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.06 -0.07 0.01 0.21 0.09 0.02 -0.01 -0.20 0.06 0.02 0.00 0.02 0.06 -0.12 -0.16 0.01 -0.04 -0.04 -0.00 0.02 -0.09 -0.05 0.02 -0.06 -0.02 0.00 -0.02 0.01 -0.00 0.01 -0.03 0.18 -0.05 0.08 0.33 -0.08 -0.02 -0.00 -0.02 0.02 0.01 -0.01 0.02 -0.01 -0.00 0.02 0.01 0.00 -0.03 -0.01 0.01 -0.66 0.22 -0.20 0.00 0.01 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -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 -0.04 0.02 -0.04 0.01 0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.08 -0.43 0.46 0.61 0.08 0.18 0.04 -0.22 -0.16 -0.24 -0.11 -0.03 0.00 -0.01 -0.03 0.00 0.03 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.13 0.02 0.07 -0.00 0.07 -0.04 0.02 -0.06 0.03 0.01 0.03 -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 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.03 -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 -0.04 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 -0.02 0.08 -0.07 -0.11 -0.00 -0.02 0.01 -0.02 -0.01 -0.01 -0.06 0.05 -0.21 0.12 0.22 -0.10 -0.24 0.13 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.21 0.50 0.15 0.37 -0.11 0.07 -0.17 0.27 -0.46 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 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 0.01 0.02 0.02 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 0.01 0.00 0.00 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.14 -0.11 -0.17 -0.03 -0.05 0.04 -0.22 -0.09 -0.19 -0.08 -0.02 0.23 -0.18 -0.30 0.18 0.37 -0.23 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.09 0.38 0.01 0.05 0.11 0.42 -0.22 -0.15 -0.04 -0.02 -0.00 -0.03 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 -0.01 -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 0.02 -0.01 -0.03 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 -0.19 0.10 0.20 0.01 0.03 -0.12 0.52 0.29 0.52 0.28 0.02 0.04 -0.06 -0.13 0.11 0.12 -0.05 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.02 0.23 0.02 0.05 0.05 0.21 -0.14 -0.06 -0.06 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.01 0.00 0.01 -0.00 -0.00 0.05 0.01 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 -0.05 -0.00 -0.01 0.01 0.01 -0.05 0.03 -0.04 0.02 0.04 0.05 -0.01 0.02 0.04 -0.01 -0.09 -0.03 -0.02 0.01 0.00 -0.04 -0.11 -0.03 -0.03 -0.01 0.01 -0.00 0.02 -0.03 0.01 -0.03 -0.00 -0.01 0.05 0.02 0.01 -0.00 0.03 -0.06 -0.07 -0.00 -0.01 0.01 0.00 -0.04 -0.03 -0.02 0.01 -0.11 0.13 0.25 -0.04 -0.26 0.19 -0.14 -0.16 0.02 -0.13 -0.14 0.01 0.20 0.07 -0.06 0.23 0.12 -0.09 -0.17 0.20 0.42 -0.15 -0.34 0.24 0.18 0.04 0.19 -0.12 -0.02 -0.02 0.07 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 -0.04 -0.01 -0.01 -0.01 0.00 0.00 -0.05 -0.01 -0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 0.06 -0.00 0.01 0.02 0.01 -0.06 -0.03 0.05 -0.02 -0.04 -0.05 0.01 -0.03 -0.04 0.01 0.08 0.03 0.02 0.01 0.00 -0.03 0.10 0.03 0.03 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.03 0.00 0.01 -0.05 -0.02 -0.01 0.01 -0.03 0.05 0.04 0.02 0.03 0.01 0.01 -0.04 -0.02 -0.03 0.01 -0.15 0.16 0.30 -0.09 -0.33 0.21 0.15 0.17 -0.02 0.13 0.15 -0.02 -0.19 -0.06 0.06 0.21 0.11 -0.08 -0.15 0.18 0.39 -0.13 -0.31 0.22 -0.16 -0.03 -0.18 0.12 0.02 0.02 -0.07 -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 0.11 0.03 0.01 -0.03 -0.00 -0.01 0.06 0.02 0.02 -0.06 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.14 0.01 0.02 0.00 -0.00 0.01 -0.04 0.11 -0.04 -0.08 -0.12 0.02 -0.08 -0.09 0.01 -0.13 -0.04 -0.02 -0.00 -0.00 0.00 -0.14 -0.04 -0.04 0.01 -0.03 0.01 -0.07 0.07 -0.03 0.10 -0.00 0.02 0.06 0.02 -0.00 -0.02 0.07 -0.00 -0.06 -0.04 -0.06 0.01 -0.05 -0.01 -0.04 -0.03 0.01 0.02 -0.01 -0.01 -0.03 0.02 -0.03 0.34 0.37 -0.04 0.30 0.35 -0.04 0.28 0.09 -0.07 -0.01 -0.02 0.00 -0.00 -0.01 -0.03 0.02 0.02 -0.00 0.25 0.05 0.26 0.32 0.03 0.06 0.09 0.03 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.08 0.02 0.00 -0.01 -0.20 -0.06 -0.04 -0.03 -0.00 -0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.23 -0.06 -0.18 -0.00 -0.00 0.00 0.21 0.06 0.03 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.24 0.06 0.24 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 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.26 0.11 -0.29 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.17 -0.03 -0.29 0.01 0.00 0.00 0.04 0.06 -0.63 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 0.03 0.00 0.02 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.20 -0.29 0.12 -0.00 -0.00 0.00 -0.28 0.17 -0.11 -0.11 0.14 -0.07 0.08 -0.15 0.06 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.04 -0.02 0.01 0.34 -0.15 0.11 -0.19 0.30 -0.13 0.01 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.22 0.05 -0.06 0.19 -0.06 0.06 0.04 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.50 -0.06 -0.09 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.13 0.19 -0.03 0.00 0.00 0.00 -0.22 -0.16 0.00 -0.24 -0.24 0.02 0.24 0.28 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.03 0.03 -0.00 0.21 0.09 0.02 -0.09 -0.17 0.03 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.24 0.33 -0.05 -0.33 -0.40 0.05 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.20 0.16 -0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.06 0.47 -0.03 -0.36 -0.02 -0.00 -0.00 -0.51 0.08 0.53 0.03 -0.01 -0.06 -0.00 -0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.00 0.04 0.01 0.02 -0.00 -0.00 0.00 0.02 0.00 0.04 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 -0.07 0.13 0.17 -0.06 -0.06 -0.10 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.01 -0.00 -0.02 0.00 -0.05 -0.02 0.03 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.03 0.01 -0.01 0.01 -0.00 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -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 -0.01 -0.01 -0.00 0.00 0.01 -0.01 0.69 0.11 -0.01 -0.17 0.23 0.22 -0.13 -0.53 0.17 -0.08 0.13 0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.08 0.00 -0.00 0.00 -0.04 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 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.20 0.03 -0.00 -0.05 0.07 0.07 0.03 0.13 -0.04 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.16 -0.06 0.48 0.09 0.37 -0.12 0.32 -0.47 -0.42 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.02 -0.00 -0.00 0.00 -0.03 -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 0.01 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 -0.03 -0.02 -0.00 0.01 0.03 -0.03 0.48 0.07 0.00 -0.14 0.19 0.19 0.15 0.64 -0.21 0.15 -0.23 -0.21 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.07 -0.04 -0.15 0.05 -0.09 0.13 0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.70 0.27 0.08 -0.10 -0.47 0.43 0.05 0.01 -0.00 0.00 -0.00 -0.00 0.01 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 0.02 -0.00 0.00 -0.00 0.02 -0.06 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.01 0.23 0.04 0.00 0.14 -0.21 -0.21 0.08 0.30 -0.11 -0.34 0.47 0.47 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.04 -0.23 -0.05 -0.20 0.07 0.11 -0.15 -0.13 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.00 -0.01 0.01 0.32 0.05 0.01 0.27 -0.40 -0.39 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 0.17 -0.07 0.47 0.05 0.17 -0.07 -0.21 0.30 0.26 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.02 -0.03 -0.00 0.00 -0.00 0.02 -0.04 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -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 0.03 0.01 0.00 0.00 0.01 -0.01 -0.25 -0.04 -0.01 -0.22 0.33 0.32 0.04 0.13 -0.05 -0.23 0.33 0.33 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.17 -0.07 0.46 -0.00 -0.02 -0.01 -0.17 0.24 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.07 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.60 0.22 0.08 0.11 0.55 -0.51 0.01 0.01 -0.00 0.02 -0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 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 -0.08 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.03 0.04 0.04 0.04 0.14 -0.05 -0.07 0.09 0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.13 0.04 -0.37 0.22 0.79 -0.25 -0.10 0.13 0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.03 -0.02 -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 -0.07 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 -0.01 0.01 0.01 0.44 -0.35 0.19 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 0.15 0.76 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.04 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.59 -0.47 0.26 0.04 -0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.11 -0.56 0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.05 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.03 -0.02 0.73 -0.59 0.33 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -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 -0.02 -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 -0.08 -0.03 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.24 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.04 0.00 0.00 -0.00 0.88 0.30 -0.26 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 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 0.05 0.02 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.53 -0.25 0.79 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.09 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 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.12 -0.04 0.94 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.04 -0.12 0.00 0.00 -0.00 -0.22 -0.08 0.06 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 18.99840 18.99840 18.99840 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 345.08557 0.99988 -0.01528 -0.00205 0.01528 0.99988 -2.1E-4 0.00205 1.8E-4 1.0 asymmetric 1 0.01784 0.00737 0.00591 0.37178 0.15348 0.12309 750970.7 43.23 54.61 59.22 75.11 81.45 104.80 108.46 137.31 173.25 185.56 212.01 222.44 261.76 285.60 318.93 372.99 391.89 413.98 426.70 464.45 507.17 521.30 532.91 632.82 638.80 682.66 702.49 729.17 746.83 773.26 847.52 881.50 886.82 924.16 948.80 953.65 977.93 1023.58 1065.12 1102.20 1112.08 1131.56 1218.72 1228.44 1233.92 1242.52 1272.04 1288.96 1306.06 1319.50 1345.66 1415.03 1421.91 1480.22 1502.06 1509.36 1518.17 1550.08 1551.70 1592.48 1607.37 1612.38 1615.63 1652.54 1681.77 1697.77 1771.77 1820.63 1829.67 1851.53 1858.26 1878.06 1896.14 1905.96 1907.40 1929.24 1978.52 2015.31 2024.24 2036.54 2047.27 2067.99 2124.24 2127.98 2131.88 2143.86 2157.95 2159.57 2173.81 2242.99 2301.67 2350.89 2664.29 4344.90 4349.35 4362.42 4392.93 4407.75 4433.09 4444.86 4461.84 4465.74 4604.32 4622.77 4634.68 4683.44 4718.58 4737.34 0.286030 0.307214 0.308158 0.233975 -1579.923079 -1579.901895 -1579.900950 -1579.975133 192.780 79.327 156.130 0.000 0.000 0.000 0.889 2.981 43.410 0.889 2.981 35.080 191.002 73.365 77.640 1 0.594 1.984 5.826 2 0.594 1.982 5.363 3 0.594 1.981 5.202 4 0.596 1.977 4.732 5 0.596 1.975 4.572 6 0.599 1.967 4.075 7 0.599 1.965 4.008 8 0.603 1.952 3.545 9 0.609 1.932 3.094 10 0.611 1.924 2.961 11 0.617 1.906 2.706 12 0.620 1.898 2.615 13 0.630 1.864 2.309 14 0.637 1.842 2.147 15 0.648 1.808 1.945 16 0.668 1.747 1.667 17 0.675 1.724 1.581 18 0.685 1.697 1.487 19 0.690 1.680 1.436 20 0.708 1.630 1.296 21 0.729 1.570 1.155 22 0.736 1.550 1.112 23 0.742 1.533 1.078 24 0.800 1.383 0.827 25 0.803 1.374 0.814 26 0.831 1.307 0.725 27 0.844 1.276 0.688 28 0.862 1.235 0.641 29 0.874 1.208 0.612 30 0.892 1.167 0.571 31 0.946 1.055 0.469 32 0.972 1.005 0.428 33 0.976 0.997 0.422 0.877472e+24 23.943233 55.131332 0.336274e+09 8.526693 19.633436 0.100000e+01 0.000000 0.000000 0.251967e+09 8.401344 19.344810 0.103561e+08 7.015196 16.153086 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2091083 4.518E-9 9.762E-6 0.2860296 0.3072138 -1579.9018945 -1579.9009503 -1579.9751328 -12.8270368,7.8071903,5.0198465,3.136606,-8.1365859,6.7569911 C01 [X(C15H15Cl1F3N3O1)] -0.8821231 2.1700655 -1.0013123 -1.0689532 0.3246519 -0.0293778 0.3452683 -0.2552416 -0.0074167 -0.0618097 0.0035603 -0.0996561 -0.9173763 -0.3240556 -0.2086822 -0.3948287 -0.8152707 -0.2051885 -0.252591 -0.2138214 -0.4898828 -0.77639 0.1589149 0.4483403 0.0743455 -0.6565287 -0.151412 0.4100726 -0.1746609 -0.8621895 -0.5194774 0.2867488 -0.1753987 0.1955637 -1.0213394 0.3219983 -0.1986868 0.3448612 -0.7891274 -0.8168057 -0.1853572 0.0219591 -0.3727811 -1.4516985 -0.0501248 -0.0073389 -0.1761822 -0.8056251 -2.2803498 0.5020767 -0.3174405 0.6707943 -0.33334 0.1282652 -0.698634 0.2648026 -0.3805251 -2.5713737 0.4718391 0.0339011 0.3709789 -0.5752595 0.1444088 0.4094305 0.121646 -0.6740066 -1.1676621 0.2148413 -0.1539741 0.2873464 -0.5045457 0.0328639 -0.0023745 0.0167657 -0.4994651 3.047052 -0.5685231 -0.1142161 -0.5809892 0.5205287 -0.2665387 -0.1532189 -0.2502345 0.7863319 0.4884531 0.4134752 -0.0315142 0.3915031 0.825884 -0.2320436 -0.1152085 -0.1065309 0.2426022 0.3687132 -0.0796999 0.0411372 0.0644268 1.0393784 0.2444829 0.1018632 0.3530016 0.5760958 1.8124273 -0.3302142 0.0099175 -0.6295245 0.317055 0.0103985 0.0860606 -0.0196179 0.1529617 0.139802 -0.003628 -0.0642018 -0.0092733 0.087984 -0.0034565 -0.0765193 -0.1288414 -0.0341148 -0.3377448 0.2066337 0.0882011 -0.0332186 -0.4791939 -0.113308 -0.0102246 -0.0429131 -0.2344012 -0.4957943 0.0608186 0.0613852 0.430559 -0.1109179 0.0722232 0.1440629 0.0052479 -0.1448071 -0.277185 -0.1281552 -0.0479547 0.150168 0.0443271 0.073224 0.0569693 0.0183085 -0.0631506 0.7782626 -0.2612567 0.0594499 -0.1549468 -0.0896622 -0.0519297 -0.3842852 0.0953402 -0.1570607 -0.0024467 0.041171 -0.0251931 0.0230078 0.1048177 -0.0320916 -0.0172103 -0.0336587 0.0841243 0.9971831 -0.2377948 0.4426228 -0.3503314 0.1541348 -0.0815359 0.8683312 -0.2331287 0.2982888 2.1730154 -0.1304394 -0.0777336 0.1362631 2.7387286 0.1062369 0.0174685 0.1168222 2.1862462 0.0465573 0.0828454 0.0291366 0.1090822 0.0412838 0.0409405 0.0825783 0.0573831 -0.089068 1.2911366 -0.501442 0.0587823 -0.6926195 0.0767934 -0.0482036 -0.007209 -0.0466627 -0.0557951 -0.0974034 -0.0436277 -0.1443402 -0.0625581 -0.1860928 0.0570758 -0.261019 0.081728 0.2216117 -0.1114228 -0.0310603 -0.0132673 0.1084599 0.0127629 0.0511639 -0.0268581 0.0596533 0.0953916 0.0953112 0.0079103 0.0549541 -0.0386516 -0.0554863 -0.0129552 0.0600512 -0.0558191 0.0209525 -0.2254154 0.0898903 -0.0347075 -0.0352713 0.0083001 -0.0383073 -0.0602679 -0.0602139 0.0431398 0.0528269 -0.0979666 0.0817798 -0.0767082 -0.106135 0.0809435 0.046501 0.0916777 -0.0632205 0.0042399 0.0645998 0.0039112 0.0944706 -0.1685228 -0.1020508 0.0005697 -0.0960673 0.0511749 -0.0474446 -0.0946663 0.0493689 -0.0974223 -0.0286616 0.1417242 0.0663744 0.1226527 -0.0412664 0.0438506 -0.0424043 -0.0513479 -0.03571 0.0863184 -0.0399814 -0.0591955 -0.0379425 0.1751776 0.0635795 -0.031218 -0.0232047 -0.0232404 0.1416709 -0.0258137 -0.0246712 -0.0231812 0.1815214 0.1331009 0.0300351 -0.0318459 0.0255529 0.2579 0.010484 -0.0018923 -0.0063037 0.0890123 -0.0164178 -0.0120186 -0.0994736 -0.010307 0.0976791 -0.0220895 -0.1291746 -0.0282686 -0.1665836 0.0196599 0.0515821 0.0108368 0.0974249 -0.0847163 -0.0782263 0.0356378 -0.0748618 0.0732353 -0.0271585 -0.0704943 0.0585861 -0.1124628 -0.0622475 0.1365521 0.0997665 0.1371452 -0.0124571 0.1000224 0.0421967 0.007195 0.0404927 0.193877 -0.0164797 0.0267148 -0.0189299 0.1155736 0.1010523 0.0547654 0.014033 0.050547 0.0269178 -0.0472845 -0.0027126 -0.0444136 0.173457 0.0005752 0.0690261 0.0683761 0.0445896 0.2085188 -0.0265478 0.0386497 -0.0183422 0.0955043 397.4659595|-33.1599969|275.3972164|2.4509905|15.4860276|248.6052219 -0.000002794 -0.000000240 0.000006809 -0.000023301 -0.000012263 -0.000020150 0.000000436 0.000000725 -0.000012570 0.000001051 -0.000006574 -0.000009242 0.000006504 0.000016004 0.000009805 0.000010608 0.000011724 0.000004694 -0.000017205 0.000002009 0.000000068 -0.000006010 -0.000011816 -0.000012104 0.000009517 0.000015034 0.000002205 -0.000014974 -0.000013018 -0.000012467 0.000001525 0.000001489 -0.000003789 0.000018233 0.000003881 0.000004571 -0.000003271 -0.000000858 0.000016859 -0.000016794 -0.000021828 -0.000012038 0.000012331 -0.000021532 0.000004460 -0.000001215 -0.000010885 -0.000005374 0.000003001 -0.000010797 -0.000006197 0.000006804 -0.000002125 0.000004085 -0.000002317 -0.000010335 -0.000015022 0.000018885 0.000038184 0.000009376 -0.000021705 -0.000005801 -0.000000649 0.000015342 0.000015598 0.000011745 0.000001248 0.000010348 -0.000009053 0.000001409 0.000007105 0.000000086 -0.000000029 0.000011241 0.000000584 0.000000436 0.000004316 0.000012234 -0.000000193 0.000006307 0.000011001 -0.000001127 -0.000003597 0.000005041 0.000001398 -0.000000864 0.000005849 0.000004919 -0.000002542 0.000003940 0.000000145 0.000004024 -0.000001498 -0.000002131 0.000003496 -0.000006958 0.000000828 -0.000004605 0.000005470 -0.000001116 -0.000002847 0.000001862 -0.000003461 -0.000001397 0.000008901 0.000000209 -0.000005561 -0.000004284 0.000001474 -0.000003899 0.000009865 0.000001341 0.000001899 -0.000008116 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF7/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2171.3014166230 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 -0.0462148696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.188282 0.000000 6.108871 2.171237 0.000000 6.089641 2.169280 2.173098 0.000000 7.515811 6.468852 4.597241 5.958770 0.000000 8.111669 5.850627 3.963468 4.443693 2.916704 0.000000 5.956308 4.229851 2.940861 2.953746 3.547771 2.295092 0.000000 10.024542 7.675999 5.906375 5.917035 4.706486 2.223676 4.121186 0.000000 6.749044 4.837591 3.062412 3.749697 2.462283 1.410071 1.272675 3.575066 0.000000 6.658105 5.064752 3.196828 4.596118 1.417533 2.479335 2.499932 4.638835 1.519492 0.000000 7.173882 7.129642 5.510418 6.612805 1.447515 3.693663 3.903209 5.272370 3.135047 2.418873 0.000000 4.551919 3.674143 2.964283 3.010990 4.021912 3.612598 1.406425 5.506926 2.336963 2.920270 4.133961 0.000000 7.636535 7.677240 6.110103 6.769154 2.492729 3.478417 3.833362 4.558335 3.257501 3.245262 1.525447 4.297225 0.000000 4.021459 2.377905 2.379304 2.381319 4.935254 4.560815 2.453031 6.498546 3.299824 3.652522 5.234322 1.406046 5.614028 0.000000 4.022105 4.789502 4.277263 4.316086 4.263800 4.395955 2.426563 6.156580 3.175105 3.528535 3.887226 1.399123 3.930302 2.412861 0.000000 2.724476 2.711724 3.462412 3.442888 5.856192 5.878898 3.726049 7.831773 4.557202 4.679540 5.960133 2.434404 6.428852 1.394880 2.789917 0.000000 9.235622 6.630474 4.558372 5.371670 3.068703 1.392502 3.588341 2.262061 2.513722 2.967138 4.130763 4.830682 4.107702 5.643922 5.635156 6.959229 0.000000 9.121164 8.660643 6.889742 7.549222 3.032643 3.545564 4.683590 3.945037 3.901666 3.997472 2.552755 5.463597 1.529236 6.768679 5.307469 7.730650 3.766305 0.000000 8.728994 6.635914 4.970568 4.905318 4.040473 1.377274 2.857410 1.309870 2.480729 3.752168 4.509172 4.227946 3.824676 5.271615 4.869910 6.577713 2.220908 3.654771 0.000000 5.221963 1.350824 1.361934 1.358800 5.362196 4.550354 2.890792 6.393433 3.533711 3.953883 6.006776 2.517131 6.434083 1.502397 3.792621 2.502574 5.429563 7.371844 5.313374 0.000000 2.731562 4.968640 4.963327 4.982658 5.296074 5.745997 3.703557 7.543772 4.462173 4.578502 4.811685 2.426111 5.015688 2.788483 1.388926 2.421297 6.946644 6.480039 6.253666 4.290791 0.000000 1.763502 4.098585 4.620567 4.615564 5.997441 6.360044 4.193027 8.269870 5.010600 5.055129 5.765992 2.788420 6.162194 2.398725 2.398391 1.387176 7.508831 7.591112 6.977322 3.773447 1.391069 0.000000 10.302787 7.662944 5.680389 6.150839 4.209514 2.192529 4.448941 1.390541 3.569728 4.253954 5.066746 5.798912 4.700616 6.682257 6.545865 8.029333 1.361006 3.996908 2.151157 6.442336 7.910147 8.552191 0.000000 5.659157 4.619938 3.091687 4.516971 2.078731 3.385819 2.637964 5.574592 2.138829 1.092656 2.610411 2.483351 3.589820 3.057680 2.931708 3.854788 4.035799 4.645903 4.560198 3.631453 3.751442 4.135495 5.305794 0.000000 7.215545 4.904781 2.859406 4.593357 2.026245 2.788301 3.121250 4.873628 2.126692 1.092910 3.312814 3.595659 4.214647 4.009046 4.423593 5.064071 2.878727 4.746952 4.160438 3.927956 5.395011 5.656689 4.238953 1.767552 0.000000 6.157076 6.638409 5.273691 6.351671 2.080554 4.207430 3.795310 5.987441 3.305178 2.530511 1.095571 3.643421 2.172393 4.650242 3.191586 5.173539 4.845311 3.500590 5.053436 5.607146 3.906342 4.843977 5.873180 2.241697 3.485122 0.000000 7.897312 8.046683 6.395890 7.641482 2.022160 4.564493 4.982646 5.971582 4.142597 3.255114 1.092924 5.185519 2.156574 6.224765 4.872100 6.870741 4.758007 2.786173 5.369464 6.978177 5.665862 6.612674 5.631899 3.438831 3.969817 1.773536 0.000000 7.593973 8.324287 6.928379 7.495276 3.393375 4.515027 4.571405 5.479651 4.191820 4.142406 2.116824 4.805754 1.096262 6.128301 4.125279 6.764281 5.198012 2.165445 4.736907 7.121780 5.010563 6.274519 5.729622 4.277949 5.155864 2.435091 2.461347 0.000000 7.117833 6.977483 5.525126 5.902976 2.807233 2.940549 2.951125 4.088806 2.635356 3.075225 2.163946 3.491515 1.093447 4.869423 3.199944 5.753761 3.890169 2.165370 3.138841 5.695600 4.420699 5.554104 4.463485 3.388426 4.090073 2.503023 3.065108 1.749064 0.000000 4.877901 5.757995 4.989633 5.041783 4.010369 4.190389 2.636914 5.740009 3.176903 3.597504 3.370354 2.144061 3.094567 3.391961 1.082508 3.872415 5.423833 4.479988 4.503179 4.658449 2.146425 3.382557 6.211760 3.214177 4.621465 2.816292 4.335729 3.170105 2.353950 0.000000 2.862721 2.348487 3.707174 3.667046 6.686707 6.683798 4.602684 8.639641 5.395049 5.453407 6.899207 3.414345 7.452350 2.153443 3.870956 1.081051 7.687588 8.728667 7.420360 2.705382 3.400385 2.148686 8.778765 4.632555 5.672861 6.111575 7.775436 7.814263 6.793684 4.953455 0.000000 9.278722 6.558000 4.399004 5.615622 2.808706 2.169195 4.025553 3.319182 2.837826 2.753423 4.106895 5.092161 4.453729 5.755748 5.926427 7.010541 1.075642 4.201016 3.247853 5.466348 7.146646 7.607941 2.228539 3.818508 2.342750 4.797127 4.603079 5.542624 4.402509 5.814650 7.666808 0.000000 9.569965 9.202664 7.516312 7.902602 4.036242 3.958563 5.054399 3.855652 4.458208 4.840372 3.498564 5.891965 2.174802 7.252773 5.674919 8.224219 4.286803 1.093228 3.672145 7.878939 6.862929 8.040195 4.220988 5.471404 5.617510 4.328499 3.784872 2.515625 2.493083 4.755897 9.249893 4.911651 0.000000 9.372620 8.284796 6.377626 7.109438 2.748996 2.822074 4.417368 3.149100 3.463524 3.616726 2.829900 5.390166 2.179485 6.608857 5.515065 7.700028 2.770694 1.092440 3.033369 6.995691 6.775784 7.756569 2.972196 4.465489 4.177699 3.838986 3.156485 3.081437 2.544934 4.833400 8.641167 3.226370 1.766052 0.000000 9.734024 9.463118 7.649152 8.488921 3.383422 4.458658 5.636346 4.830165 4.773362 4.588084 2.814354 6.323967 2.174519 7.591548 6.091800 8.485835 4.457357 1.095035 4.674058 8.213264 7.165833 8.284798 4.690374 5.196023 5.262953 3.806021 2.603053 2.511895 3.077180 5.265645 9.471386 4.707706 1.769839 1.767008 0.000000 8.287179 6.582757 5.191678 4.754094 4.569968 2.149157 2.690412 2.134620 2.777573 4.189144 4.780492 3.938969 3.913826 5.043395 4.439891 6.272002 3.247794 3.978256 1.077099 5.257438 5.790702 6.569594 3.203816 4.803385 4.757966 5.166787 5.716639 4.657460 3.023672 4.031856 7.153020 4.228048 3.815730 3.623344 5.061900 0.000000 2.874519 6.021825 6.015366 6.038437 5.801710 6.477296 4.571929 8.174053 5.254093 5.301169 5.067976 3.405447 5.184494 3.870974 2.147440 3.401510 7.669132 6.685794 6.907163 5.373257 1.082496 2.153990 8.586391 4.481673 6.192175 4.119125 5.804911 4.946098 4.703258 2.474941 4.293654 7.888336 7.011748 7.139438 7.286881 6.394300 0.000000 11.341475 8.543977 6.526871 7.066042 4.954411 3.247359 5.511773 2.161433 4.594156 5.128636 5.849938 6.853157 5.519294 7.695833 7.604853 9.046694 2.193171 4.612583 3.174749 7.372322 8.963499 9.595889 1.078189 6.207713 4.991293 6.729348 6.277919 6.525746 5.405479 7.254965 9.765615 2.739997 4.804979 3.564332 5.137955 4.190861 9.630266 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3717819 0.1534792 0.1230851 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.32D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.98D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 622 622 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20910826668 -1580.20910827 1 1.574852917268e+03 -8.057705345308e+03 2.731378912262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT1214.500S Sun Dec 12 22:56:18 2021 GINC-DEPAZ22 PAULAPLA 12-Dec-2021 0 Wavefunction triflumizole_E CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2091083 RMSD=4.591e-09 Dipole=-0.8821248,2.1700643,-1.0013116 Quadrupole=-12.827045,7.8071929,5.0198521,3.1366128,-8.1365828,6.75699 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0979332378 1.6487342071 0.3376659918 0 -2.6729270319 -2.7985858789 -0.7843687973 0 -0.656572948 -2.201895714 -1.325245508 0 -1.0800255977 -2.9142086795 0.6836480929 0 2.0883090316 1.4478012918 -1.854355374 0 2.6851211944 -0.6252087072 0.108705895 0 0.4803589118 -0.4063723823 0.7075219235 0 4.504193043 -1.0610730783 1.3110936956 0 1.3692406671 -0.2101107981 -0.1819008298 0 1.1659876422 0.414699312 -1.5519941948 0 1.8253571697 2.7165625413 -1.2090629515 0 -0.8290899418 0.0835327179 0.5546549031 0 2.4428277636 2.8440266105 0.1799917471 0 -1.8741388139 -0.7442767876 0.107921404 0 -1.1297158153 1.393832022 0.9423205521 0 -3.1823204643 -0.2652607435 0.037963755 0 3.6931011841 -0.9447521715 -0.7973460777 0 3.9633447366 2.6810430214 0.1853210807 0 3.2453606764 -0.7029536632 1.364480937 0 -1.5792961217 -2.1524903471 -0.3247424206 0 -2.4296625535 1.8783517418 0.875288508 0 -3.4446681086 1.0410897631 0.4238136403 0 4.789295118 -1.2230838437 -0.040228721 0 0.1358923867 0.771150262 -1.6277802073 0 1.3076223159 -0.3676715044 -2.3018527682 0 0.7427498555 2.8804469519 -1.171932649 0 2.2620034095 3.4623476763 -1.878113006 0 2.1703383312 3.8383560504 0.5526159815 0 1.9839771646 2.1279448901 0.8672388691 0 -0.3296411281 2.0343016168 1.2908944044 0 -3.9793188389 -0.903926322 -0.3163973398 0 3.5301737402 -0.962555539 -1.8604280529 0 4.3648227785 2.7903480011 1.196268502 0 4.2598417605 1.6978715823 -0.1873550524 0 4.4381090727 3.436147472 -0.4499100713 0 2.6823842596 -0.4676364167 2.2520767584 0 -2.6460584035 2.8973399008 1.1696226348 0 5.766205187 -1.5267108656 -0.3807398127 Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF7/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2171.3014166230 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 -0.0462148696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.188282 0.000000 6.108871 2.171237 0.000000 6.089641 2.169280 2.173098 0.000000 7.515811 6.468852 4.597241 5.958770 0.000000 8.111669 5.850627 3.963468 4.443693 2.916704 0.000000 5.956308 4.229851 2.940861 2.953746 3.547771 2.295092 0.000000 10.024542 7.675999 5.906375 5.917035 4.706486 2.223676 4.121186 0.000000 6.749044 4.837591 3.062412 3.749697 2.462283 1.410071 1.272675 3.575066 0.000000 6.658105 5.064752 3.196828 4.596118 1.417533 2.479335 2.499932 4.638835 1.519492 0.000000 7.173882 7.129642 5.510418 6.612805 1.447515 3.693663 3.903209 5.272370 3.135047 2.418873 0.000000 4.551919 3.674143 2.964283 3.010990 4.021912 3.612598 1.406425 5.506926 2.336963 2.920270 4.133961 0.000000 7.636535 7.677240 6.110103 6.769154 2.492729 3.478417 3.833362 4.558335 3.257501 3.245262 1.525447 4.297225 0.000000 4.021459 2.377905 2.379304 2.381319 4.935254 4.560815 2.453031 6.498546 3.299824 3.652522 5.234322 1.406046 5.614028 0.000000 4.022105 4.789502 4.277263 4.316086 4.263800 4.395955 2.426563 6.156580 3.175105 3.528535 3.887226 1.399123 3.930302 2.412861 0.000000 2.724476 2.711724 3.462412 3.442888 5.856192 5.878898 3.726049 7.831773 4.557202 4.679540 5.960133 2.434404 6.428852 1.394880 2.789917 0.000000 9.235622 6.630474 4.558372 5.371670 3.068703 1.392502 3.588341 2.262061 2.513722 2.967138 4.130763 4.830682 4.107702 5.643922 5.635156 6.959229 0.000000 9.121164 8.660643 6.889742 7.549222 3.032643 3.545564 4.683590 3.945037 3.901666 3.997472 2.552755 5.463597 1.529236 6.768679 5.307469 7.730650 3.766305 0.000000 8.728994 6.635914 4.970568 4.905318 4.040473 1.377274 2.857410 1.309870 2.480729 3.752168 4.509172 4.227946 3.824676 5.271615 4.869910 6.577713 2.220908 3.654771 0.000000 5.221963 1.350824 1.361934 1.358800 5.362196 4.550354 2.890792 6.393433 3.533711 3.953883 6.006776 2.517131 6.434083 1.502397 3.792621 2.502574 5.429563 7.371844 5.313374 0.000000 2.731562 4.968640 4.963327 4.982658 5.296074 5.745997 3.703557 7.543772 4.462173 4.578502 4.811685 2.426111 5.015688 2.788483 1.388926 2.421297 6.946644 6.480039 6.253666 4.290791 0.000000 1.763502 4.098585 4.620567 4.615564 5.997441 6.360044 4.193027 8.269870 5.010600 5.055129 5.765992 2.788420 6.162194 2.398725 2.398391 1.387176 7.508831 7.591112 6.977322 3.773447 1.391069 0.000000 10.302787 7.662944 5.680389 6.150839 4.209514 2.192529 4.448941 1.390541 3.569728 4.253954 5.066746 5.798912 4.700616 6.682257 6.545865 8.029333 1.361006 3.996908 2.151157 6.442336 7.910147 8.552191 0.000000 5.659157 4.619938 3.091687 4.516971 2.078731 3.385819 2.637964 5.574592 2.138829 1.092656 2.610411 2.483351 3.589820 3.057680 2.931708 3.854788 4.035799 4.645903 4.560198 3.631453 3.751442 4.135495 5.305794 0.000000 7.215545 4.904781 2.859406 4.593357 2.026245 2.788301 3.121250 4.873628 2.126692 1.092910 3.312814 3.595659 4.214647 4.009046 4.423593 5.064071 2.878727 4.746952 4.160438 3.927956 5.395011 5.656689 4.238953 1.767552 0.000000 6.157076 6.638409 5.273691 6.351671 2.080554 4.207430 3.795310 5.987441 3.305178 2.530511 1.095571 3.643421 2.172393 4.650242 3.191586 5.173539 4.845311 3.500590 5.053436 5.607146 3.906342 4.843977 5.873180 2.241697 3.485122 0.000000 7.897312 8.046683 6.395890 7.641482 2.022160 4.564493 4.982646 5.971582 4.142597 3.255114 1.092924 5.185519 2.156574 6.224765 4.872100 6.870741 4.758007 2.786173 5.369464 6.978177 5.665862 6.612674 5.631899 3.438831 3.969817 1.773536 0.000000 7.593973 8.324287 6.928379 7.495276 3.393375 4.515027 4.571405 5.479651 4.191820 4.142406 2.116824 4.805754 1.096262 6.128301 4.125279 6.764281 5.198012 2.165445 4.736907 7.121780 5.010563 6.274519 5.729622 4.277949 5.155864 2.435091 2.461347 0.000000 7.117833 6.977483 5.525126 5.902976 2.807233 2.940549 2.951125 4.088806 2.635356 3.075225 2.163946 3.491515 1.093447 4.869423 3.199944 5.753761 3.890169 2.165370 3.138841 5.695600 4.420699 5.554104 4.463485 3.388426 4.090073 2.503023 3.065108 1.749064 0.000000 4.877901 5.757995 4.989633 5.041783 4.010369 4.190389 2.636914 5.740009 3.176903 3.597504 3.370354 2.144061 3.094567 3.391961 1.082508 3.872415 5.423833 4.479988 4.503179 4.658449 2.146425 3.382557 6.211760 3.214177 4.621465 2.816292 4.335729 3.170105 2.353950 0.000000 2.862721 2.348487 3.707174 3.667046 6.686707 6.683798 4.602684 8.639641 5.395049 5.453407 6.899207 3.414345 7.452350 2.153443 3.870956 1.081051 7.687588 8.728667 7.420360 2.705382 3.400385 2.148686 8.778765 4.632555 5.672861 6.111575 7.775436 7.814263 6.793684 4.953455 0.000000 9.278722 6.558000 4.399004 5.615622 2.808706 2.169195 4.025553 3.319182 2.837826 2.753423 4.106895 5.092161 4.453729 5.755748 5.926427 7.010541 1.075642 4.201016 3.247853 5.466348 7.146646 7.607941 2.228539 3.818508 2.342750 4.797127 4.603079 5.542624 4.402509 5.814650 7.666808 0.000000 9.569965 9.202664 7.516312 7.902602 4.036242 3.958563 5.054399 3.855652 4.458208 4.840372 3.498564 5.891965 2.174802 7.252773 5.674919 8.224219 4.286803 1.093228 3.672145 7.878939 6.862929 8.040195 4.220988 5.471404 5.617510 4.328499 3.784872 2.515625 2.493083 4.755897 9.249893 4.911651 0.000000 9.372620 8.284796 6.377626 7.109438 2.748996 2.822074 4.417368 3.149100 3.463524 3.616726 2.829900 5.390166 2.179485 6.608857 5.515065 7.700028 2.770694 1.092440 3.033369 6.995691 6.775784 7.756569 2.972196 4.465489 4.177699 3.838986 3.156485 3.081437 2.544934 4.833400 8.641167 3.226370 1.766052 0.000000 9.734024 9.463118 7.649152 8.488921 3.383422 4.458658 5.636346 4.830165 4.773362 4.588084 2.814354 6.323967 2.174519 7.591548 6.091800 8.485835 4.457357 1.095035 4.674058 8.213264 7.165833 8.284798 4.690374 5.196023 5.262953 3.806021 2.603053 2.511895 3.077180 5.265645 9.471386 4.707706 1.769839 1.767008 0.000000 8.287179 6.582757 5.191678 4.754094 4.569968 2.149157 2.690412 2.134620 2.777573 4.189144 4.780492 3.938969 3.913826 5.043395 4.439891 6.272002 3.247794 3.978256 1.077099 5.257438 5.790702 6.569594 3.203816 4.803385 4.757966 5.166787 5.716639 4.657460 3.023672 4.031856 7.153020 4.228048 3.815730 3.623344 5.061900 0.000000 2.874519 6.021825 6.015366 6.038437 5.801710 6.477296 4.571929 8.174053 5.254093 5.301169 5.067976 3.405447 5.184494 3.870974 2.147440 3.401510 7.669132 6.685794 6.907163 5.373257 1.082496 2.153990 8.586391 4.481673 6.192175 4.119125 5.804911 4.946098 4.703258 2.474941 4.293654 7.888336 7.011748 7.139438 7.286881 6.394300 0.000000 11.341475 8.543977 6.526871 7.066042 4.954411 3.247359 5.511773 2.161433 4.594156 5.128636 5.849938 6.853157 5.519294 7.695833 7.604853 9.046694 2.193171 4.612583 3.174749 7.372322 8.963499 9.595889 1.078189 6.207713 4.991293 6.729348 6.277919 6.525746 5.405479 7.254965 9.765615 2.739997 4.804979 3.564332 5.137955 4.190861 9.630266 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3717819 0.1534792 0.1230851 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.32D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.98D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 622 622 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20910826668 -1580.20910827 1 1.574852917268e+03 -8.057705345308e+03 2.731378912262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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 4.0155 308.76 0.0222 0.000 89 90 0.67673 89 91 -0.14882 -1580.06154172 2 Singlet-A 4.4306 279.84 0.0432 0.000 88 90 0.69032 88 91 -0.11887 3 Singlet-A 4.6287 267.86 0.0672 0.000 86 92 -0.18791 89 90 0.14015 89 91 0.64794 4 Singlet-A 5.0227 246.85 0.0114 0.000 88 90 0.12551 88 91 0.68794 5 Singlet-A 5.1403 241.20 0.4179 0.000 85 90 0.16734 86 90 0.15929 87 90 -0.14394 89 92 0.62789 6 Singlet-A 5.1495 240.77 0.0029 0.000 86 90 0.10647 87 90 0.66070 87 91 -0.12605 7 Singlet-A 5.3541 231.57 0.0006 0.000 88 92 0.70041 8 Singlet-A 5.5023 225.33 0.1761 0.000 84 90 0.16258 85 90 -0.22727 86 90 0.60825 86 91 -0.17102 9 Singlet-A 5.5196 224.63 0.0046 0.000 84 90 0.59914 84 91 -0.21027 85 90 -0.15105 86 90 -0.19818 86 91 0.10440 10 Singlet-A 5.6297 220.23 0.1112 0.000 84 90 0.21725 85 90 0.58665 86 90 0.10078 86 91 -0.14589 89 92 -0.15200 PT39242.200S Sun Dec 12 23:23:54 2021 GINC-DEPAZ22 PAULAPLA 12-Dec-2021 0 Electronic spectrum triflumizole_E CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2091083 RMSD=5.458e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0979332378 1.6487342071 0.3376659918 0 -2.6729270319 -2.7985858789 -0.7843687973 0 -0.656572948 -2.201895714 -1.325245508 0 -1.0800255977 -2.9142086795 0.6836480929 0 2.0883090316 1.4478012918 -1.854355374 0 2.6851211944 -0.6252087072 0.108705895 0 0.4803589118 -0.4063723823 0.7075219235 0 4.504193043 -1.0610730783 1.3110936956 0 1.3692406671 -0.2101107981 -0.1819008298 0 1.1659876422 0.414699312 -1.5519941948 0 1.8253571697 2.7165625413 -1.2090629515 0 -0.8290899418 0.0835327179 0.5546549031 0 2.4428277636 2.8440266105 0.1799917471 0 -1.8741388139 -0.7442767876 0.107921404 0 -1.1297158153 1.393832022 0.9423205521 0 -3.1823204643 -0.2652607435 0.037963755 0 3.6931011841 -0.9447521715 -0.7973460777 0 3.9633447366 2.6810430214 0.1853210807 0 3.2453606764 -0.7029536632 1.364480937 0 -1.5792961217 -2.1524903471 -0.3247424206 0 -2.4296625535 1.8783517418 0.875288508 0 -3.4446681086 1.0410897631 0.4238136403 0 4.789295118 -1.2230838437 -0.040228721 0 0.1358923867 0.771150262 -1.6277802073 0 1.3076223159 -0.3676715044 -2.3018527682 0 0.7427498555 2.8804469519 -1.171932649 0 2.2620034095 3.4623476763 -1.878113006 0 2.1703383312 3.8383560504 0.5526159815 0 1.9839771646 2.1279448901 0.8672388691 0 -0.3296411281 2.0343016168 1.2908944044 0 -3.9793188389 -0.903926322 -0.3163973398 0 3.5301737402 -0.962555539 -1.8604280529 0 4.3648227785 2.7903480011 1.196268502 0 4.2598417605 1.6978715823 -0.1873550524 0 4.4381090727 3.436147472 -0.4499100713 0 2.6823842596 -0.4676364167 2.2520767584 0 -2.6460584035 2.8973399008 1.1696226348 0 5.766205187 -1.5267108656 -0.3807398127 Gaussian 16 12-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF7/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2171.3014166230 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 -0.0462148696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.188282 0.000000 6.108871 2.171237 0.000000 6.089641 2.169280 2.173098 0.000000 7.515811 6.468852 4.597241 5.958770 0.000000 8.111669 5.850627 3.963468 4.443693 2.916704 0.000000 5.956308 4.229851 2.940861 2.953746 3.547771 2.295092 0.000000 10.024542 7.675999 5.906375 5.917035 4.706486 2.223676 4.121186 0.000000 6.749044 4.837591 3.062412 3.749697 2.462283 1.410071 1.272675 3.575066 0.000000 6.658105 5.064752 3.196828 4.596118 1.417533 2.479335 2.499932 4.638835 1.519492 0.000000 7.173882 7.129642 5.510418 6.612805 1.447515 3.693663 3.903209 5.272370 3.135047 2.418873 0.000000 4.551919 3.674143 2.964283 3.010990 4.021912 3.612598 1.406425 5.506926 2.336963 2.920270 4.133961 0.000000 7.636535 7.677240 6.110103 6.769154 2.492729 3.478417 3.833362 4.558335 3.257501 3.245262 1.525447 4.297225 0.000000 4.021459 2.377905 2.379304 2.381319 4.935254 4.560815 2.453031 6.498546 3.299824 3.652522 5.234322 1.406046 5.614028 0.000000 4.022105 4.789502 4.277263 4.316086 4.263800 4.395955 2.426563 6.156580 3.175105 3.528535 3.887226 1.399123 3.930302 2.412861 0.000000 2.724476 2.711724 3.462412 3.442888 5.856192 5.878898 3.726049 7.831773 4.557202 4.679540 5.960133 2.434404 6.428852 1.394880 2.789917 0.000000 9.235622 6.630474 4.558372 5.371670 3.068703 1.392502 3.588341 2.262061 2.513722 2.967138 4.130763 4.830682 4.107702 5.643922 5.635156 6.959229 0.000000 9.121164 8.660643 6.889742 7.549222 3.032643 3.545564 4.683590 3.945037 3.901666 3.997472 2.552755 5.463597 1.529236 6.768679 5.307469 7.730650 3.766305 0.000000 8.728994 6.635914 4.970568 4.905318 4.040473 1.377274 2.857410 1.309870 2.480729 3.752168 4.509172 4.227946 3.824676 5.271615 4.869910 6.577713 2.220908 3.654771 0.000000 5.221963 1.350824 1.361934 1.358800 5.362196 4.550354 2.890792 6.393433 3.533711 3.953883 6.006776 2.517131 6.434083 1.502397 3.792621 2.502574 5.429563 7.371844 5.313374 0.000000 2.731562 4.968640 4.963327 4.982658 5.296074 5.745997 3.703557 7.543772 4.462173 4.578502 4.811685 2.426111 5.015688 2.788483 1.388926 2.421297 6.946644 6.480039 6.253666 4.290791 0.000000 1.763502 4.098585 4.620567 4.615564 5.997441 6.360044 4.193027 8.269870 5.010600 5.055129 5.765992 2.788420 6.162194 2.398725 2.398391 1.387176 7.508831 7.591112 6.977322 3.773447 1.391069 0.000000 10.302787 7.662944 5.680389 6.150839 4.209514 2.192529 4.448941 1.390541 3.569728 4.253954 5.066746 5.798912 4.700616 6.682257 6.545865 8.029333 1.361006 3.996908 2.151157 6.442336 7.910147 8.552191 0.000000 5.659157 4.619938 3.091687 4.516971 2.078731 3.385819 2.637964 5.574592 2.138829 1.092656 2.610411 2.483351 3.589820 3.057680 2.931708 3.854788 4.035799 4.645903 4.560198 3.631453 3.751442 4.135495 5.305794 0.000000 7.215545 4.904781 2.859406 4.593357 2.026245 2.788301 3.121250 4.873628 2.126692 1.092910 3.312814 3.595659 4.214647 4.009046 4.423593 5.064071 2.878727 4.746952 4.160438 3.927956 5.395011 5.656689 4.238953 1.767552 0.000000 6.157076 6.638409 5.273691 6.351671 2.080554 4.207430 3.795310 5.987441 3.305178 2.530511 1.095571 3.643421 2.172393 4.650242 3.191586 5.173539 4.845311 3.500590 5.053436 5.607146 3.906342 4.843977 5.873180 2.241697 3.485122 0.000000 7.897312 8.046683 6.395890 7.641482 2.022160 4.564493 4.982646 5.971582 4.142597 3.255114 1.092924 5.185519 2.156574 6.224765 4.872100 6.870741 4.758007 2.786173 5.369464 6.978177 5.665862 6.612674 5.631899 3.438831 3.969817 1.773536 0.000000 7.593973 8.324287 6.928379 7.495276 3.393375 4.515027 4.571405 5.479651 4.191820 4.142406 2.116824 4.805754 1.096262 6.128301 4.125279 6.764281 5.198012 2.165445 4.736907 7.121780 5.010563 6.274519 5.729622 4.277949 5.155864 2.435091 2.461347 0.000000 7.117833 6.977483 5.525126 5.902976 2.807233 2.940549 2.951125 4.088806 2.635356 3.075225 2.163946 3.491515 1.093447 4.869423 3.199944 5.753761 3.890169 2.165370 3.138841 5.695600 4.420699 5.554104 4.463485 3.388426 4.090073 2.503023 3.065108 1.749064 0.000000 4.877901 5.757995 4.989633 5.041783 4.010369 4.190389 2.636914 5.740009 3.176903 3.597504 3.370354 2.144061 3.094567 3.391961 1.082508 3.872415 5.423833 4.479988 4.503179 4.658449 2.146425 3.382557 6.211760 3.214177 4.621465 2.816292 4.335729 3.170105 2.353950 0.000000 2.862721 2.348487 3.707174 3.667046 6.686707 6.683798 4.602684 8.639641 5.395049 5.453407 6.899207 3.414345 7.452350 2.153443 3.870956 1.081051 7.687588 8.728667 7.420360 2.705382 3.400385 2.148686 8.778765 4.632555 5.672861 6.111575 7.775436 7.814263 6.793684 4.953455 0.000000 9.278722 6.558000 4.399004 5.615622 2.808706 2.169195 4.025553 3.319182 2.837826 2.753423 4.106895 5.092161 4.453729 5.755748 5.926427 7.010541 1.075642 4.201016 3.247853 5.466348 7.146646 7.607941 2.228539 3.818508 2.342750 4.797127 4.603079 5.542624 4.402509 5.814650 7.666808 0.000000 9.569965 9.202664 7.516312 7.902602 4.036242 3.958563 5.054399 3.855652 4.458208 4.840372 3.498564 5.891965 2.174802 7.252773 5.674919 8.224219 4.286803 1.093228 3.672145 7.878939 6.862929 8.040195 4.220988 5.471404 5.617510 4.328499 3.784872 2.515625 2.493083 4.755897 9.249893 4.911651 0.000000 9.372620 8.284796 6.377626 7.109438 2.748996 2.822074 4.417368 3.149100 3.463524 3.616726 2.829900 5.390166 2.179485 6.608857 5.515065 7.700028 2.770694 1.092440 3.033369 6.995691 6.775784 7.756569 2.972196 4.465489 4.177699 3.838986 3.156485 3.081437 2.544934 4.833400 8.641167 3.226370 1.766052 0.000000 9.734024 9.463118 7.649152 8.488921 3.383422 4.458658 5.636346 4.830165 4.773362 4.588084 2.814354 6.323967 2.174519 7.591548 6.091800 8.485835 4.457357 1.095035 4.674058 8.213264 7.165833 8.284798 4.690374 5.196023 5.262953 3.806021 2.603053 2.511895 3.077180 5.265645 9.471386 4.707706 1.769839 1.767008 0.000000 8.287179 6.582757 5.191678 4.754094 4.569968 2.149157 2.690412 2.134620 2.777573 4.189144 4.780492 3.938969 3.913826 5.043395 4.439891 6.272002 3.247794 3.978256 1.077099 5.257438 5.790702 6.569594 3.203816 4.803385 4.757966 5.166787 5.716639 4.657460 3.023672 4.031856 7.153020 4.228048 3.815730 3.623344 5.061900 0.000000 2.874519 6.021825 6.015366 6.038437 5.801710 6.477296 4.571929 8.174053 5.254093 5.301169 5.067976 3.405447 5.184494 3.870974 2.147440 3.401510 7.669132 6.685794 6.907163 5.373257 1.082496 2.153990 8.586391 4.481673 6.192175 4.119125 5.804911 4.946098 4.703258 2.474941 4.293654 7.888336 7.011748 7.139438 7.286881 6.394300 0.000000 11.341475 8.543977 6.526871 7.066042 4.954411 3.247359 5.511773 2.161433 4.594156 5.128636 5.849938 6.853157 5.519294 7.695833 7.604853 9.046694 2.193171 4.612583 3.174749 7.372322 8.963499 9.595889 1.078189 6.207713 4.991293 6.729348 6.277919 6.525746 5.405479 7.254965 9.765615 2.739997 4.804979 3.564332 5.137955 4.190861 9.630266 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3717819 0.1534792 0.1230851 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1040 RedAO= T EigKep= 1.53D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.27D-07 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1159 1158 1158 1159 1159 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21332011387 -1580.28873784742 -0.075417733551 -1580.28869622232 0.000041625103 -1580.28932789596 -0.000631673635 -1580.28936599626 -0.000038100304 -1580.28936973200 -0.000003735739 -1580.28937100991 -0.000001277912 -1580.28937104580 -0.000000035890 -1580.28937105300 -0.000000007205 -1580.28937105325 -0.000000000241 -1580.28937105317 0.000000000080 -1580.28937105323 -0.000000000060 -1580.28937105 12 1.574477831237e+03 -8.057912132962e+03 2.731880523160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. PT40207S Sun Dec 12 23:52:13 2021 GINC-DEPAZ22 PAULAPLA 12-Dec-2021 0 Single Point triflumizole_E CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2893711 RMSD=3.023e-09 Dipole=-0.7964927,2.0970865,-1.0034645 Quadrupole=-12.9408876,7.7222496,5.218638,3.3173075,-8.1163892,6.5188252 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0979332378 1.6487342071 0.3376659918 0 -2.6729270319 -2.7985858789 -0.7843687973 0 -0.656572948 -2.201895714 -1.325245508 0 -1.0800255977 -2.9142086795 0.6836480929 0 2.0883090316 1.4478012918 -1.854355374 0 2.6851211944 -0.6252087072 0.108705895 0 0.4803589118 -0.4063723823 0.7075219235 0 4.504193043 -1.0610730783 1.3110936956 0 1.3692406671 -0.2101107981 -0.1819008298 0 1.1659876422 0.414699312 -1.5519941948 0 1.8253571697 2.7165625413 -1.2090629515 0 -0.8290899418 0.0835327179 0.5546549031 0 2.4428277636 2.8440266105 0.1799917471 0 -1.8741388139 -0.7442767876 0.107921404 0 -1.1297158153 1.393832022 0.9423205521 0 -3.1823204643 -0.2652607435 0.037963755 0 3.6931011841 -0.9447521715 -0.7973460777 0 3.9633447366 2.6810430214 0.1853210807 0 3.2453606764 -0.7029536632 1.364480937 0 -1.5792961217 -2.1524903471 -0.3247424206 0 -2.4296625535 1.8783517418 0.875288508 0 -3.4446681086 1.0410897631 0.4238136403 0 4.789295118 -1.2230838437 -0.040228721 0 0.1358923867 0.771150262 -1.6277802073 0 1.3076223159 -0.3676715044 -2.3018527682 0 0.7427498555 2.8804469519 -1.171932649 0 2.2620034095 3.4623476763 -1.878113006 0 2.1703383312 3.8383560504 0.5526159815 0 1.9839771646 2.1279448901 0.8672388691 0 -0.3296411281 2.0343016168 1.2908944044 0 -3.9793188389 -0.903926322 -0.3163973398 0 3.5301737402 -0.962555539 -1.8604280529 0 4.3648227785 2.7903480011 1.196268502 0 4.2598417605 1.6978715823 -0.1873550524 0 4.4381090727 3.436147472 -0.4499100713 0 2.6823842596 -0.4676364167 2.2520767584 0 -2.6460584035 2.8973399008 1.1696226348 0 5.766205187 -1.5267108656 -0.3807398127