Gaussian 16 GINC-ESTREMERA APULGAR Optimization carfentrazone-ethyl CONF110 water EM64L-G16RevC.01 16-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 105 105 672 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C15H14Cl2F3N3O3)] C1[X(C15H14Cl2F3N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 398.0800095999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9109,1.6881,-1.0105;-3.6995,-2.8098,.3806;1.248,-3.0044,1.1357;4.6085,2.2873,.6052;5.8475,.5591,.2175;-2.0591,2.361,-.3546;2.3758,-.4274,1.9104;-2.4703,1.4886,1.6666;1.7623,-.7115,-.3172;3.5994,.3237,.0625;2.234,-.3004,-1.5325;-1.9088,-1.0543,-.6483;-3.0337,-.2673,-1.2609;.4657,-1.2269,-.1833;-.6059,-.5983,-.7959;-3.6751,.6509,-.221;2.5483,-.2989,.7156;-2.105,-2.1861,.1417;3.3359,.3137,-1.2957;.2254,-2.3622,.5733;-1.0521,-2.8502,.7489;4.6709,.9459,.7512;4.2066,.8992,-2.3348;-2.6695,1.547,.4785;-1.0724,3.2786,.1654;.2838,2.6362,.3439;-3.8054,-.9222,-1.666;-2.6497,.3278,-2.089;-.421,.2779,-1.4027;-4.1944,.0737,.542;-1.2131,-3.7388,1.3444;4.6405,.6901,1.8081;4.424,1.9469,-2.1317;3.7039,.8334,-3.2962;5.1521,.3626,-2.4062;-1.026,4.0697,-.58;-1.4331,3.7162,1.0965;.2753,1.842,1.09;.6659,2.2362,-.5952;.9829,3.4009,.6842; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4963728/Gau-14235.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4963728/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/carfentrazone-ethyl/gaussian #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 carfentrazone-ethyl CONF110 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 39 40 35 35 19 19 19 16 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 1 1 1 0 0 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 -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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 18 19 20 21 22 23 23 23 25 25 25 26 26 26 16 18 20 22 22 24 25 17 24 11 14 17 17 19 22 19 13 15 18 16 27 28 15 20 29 24 30 21 23 21 31 32 33 34 35 26 36 37 38 39 40 1.7962 1.7287 1.3321 1.3508 1.3486 1.315 1.4443 1.214 1.2061 1.3669 1.4017 1.3618 1.3853 1.3836 1.4175 1.2835 1.5033 1.3883 1.3941 1.5283 1.0902 1.0896 1.3852 1.3853 1.0817 1.5177 1.0887 1.385 1.4767 1.3788 1.0818 1.0879 1.0891 1.0868 1.0895 1.5112 1.0879 1.0902 1.0897 1.0899 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 24 11 11 14 17 17 19 9 13 13 15 12 12 12 16 16 27 9 9 15 12 12 14 1 1 1 13 13 24 7 7 9 2 2 12 10 10 11 3 3 14 18 18 20 4 4 4 5 5 10 19 19 19 33 33 34 6 6 8 6 6 6 26 26 36 25 25 25 38 38 39 6 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 14 17 17 19 22 22 19 15 18 18 16 27 28 27 28 28 15 20 20 14 29 29 13 24 30 24 30 30 9 10 10 12 21 21 11 23 23 14 21 21 20 31 31 5 10 32 10 32 32 33 34 35 34 35 35 8 16 16 26 36 37 36 37 37 38 39 40 39 40 40 118.8324 120.9798 112.5787 124.9504 108.361 122.8053 128.613 106.0293 119.143 123.4072 117.3225 110.5652 111.5104 109.3831 108.4602 109.6837 107.1651 120.4309 120.9308 118.6343 122.0047 119.0849 118.9093 109.6707 108.516 106.6159 112.9712 111.0112 107.8213 129.2173 128.2695 102.51 120.0703 117.8785 122.0499 110.3707 125.1417 124.4766 119.5076 119.1345 121.3558 118.6113 121.4728 119.9141 106.3982 110.3961 109.7101 109.9589 109.9572 110.345 111.5883 109.0098 111.2537 108.3951 108.2214 108.2756 125.2687 112.3921 122.3378 112.6738 104.1501 109.6644 110.5958 111.5078 107.9046 112.5677 111.6458 108.3042 108.9772 107.5982 107.5423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 25 25 24 24 24 14 17 11 11 17 17 11 11 14 14 19 19 22 22 17 17 22 22 17 17 17 19 19 19 9 9 15 15 15 18 18 18 13 13 18 18 13 13 15 15 12 12 12 27 27 27 28 28 28 9 9 20 20 9 9 15 15 1 1 13 13 30 30 2 2 12 12 10 10 10 11 11 11 3 3 14 14 6 6 6 36 36 36 37 37 37 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 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 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 24 24 25 25 25 11 11 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 19 19 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 20 20 20 20 24 24 24 24 24 24 21 21 21 21 23 23 23 23 23 23 21 21 21 21 26 26 26 26 26 26 26 26 26 8 16 26 36 37 19 19 15 20 15 20 7 10 7 10 7 9 7 9 11 23 11 23 4 5 32 4 5 32 10 23 16 27 28 16 27 28 14 29 14 29 2 21 2 21 1 24 30 1 24 30 1 24 30 12 29 12 29 3 21 3 21 6 8 6 8 6 8 20 31 20 31 33 34 35 33 34 35 18 31 18 31 38 39 40 38 39 40 38 39 40 -0.4998 179.9154 82.3682 -157.7316 -42.4682 169.5404 2.81 -44.9299 135.8093 120.0846 -59.1762 175.4622 -3.9195 9.3541 -170.0276 -175.8688 3.521 -0.8428 178.547 -2.0842 179.0832 -176.7326 4.4348 -110.3118 132.593 11.13 63.6429 -53.4522 -174.9153 -0.3663 178.4757 -96.8672 142.3767 24.0211 78.9161 -41.84 -160.1956 175.6791 -3.9519 -0.3593 -179.9904 3.8109 -176.6115 179.6657 -0.7567 174.7788 53.5923 -67.6657 -62.6656 176.1479 54.8898 54.0694 -67.1171 171.6248 -177.7915 1.8402 1.486 -178.8823 -2.8056 177.7282 177.9206 -1.5455 -60.0648 120.3364 61.7737 -117.8251 -175.1792 5.222 -179.7138 0.7816 0.6997 -178.8049 -54.6581 -174.3459 66.3211 126.6695 6.9817 -112.3513 -178.9856 0.5269 0.4825 179.995 -64.2848 58.6582 176.8769 179.6098 -57.4471 60.7715 59.5376 -177.5193 -59.3007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 698 A 672 A 1082 698 2842.4644360199 40 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= 672 RedAO= T EigKep= 1.07D-06 NBF= 672 NBsUse= 670 1.00D-06 EigRej= 4.19D-07 NBFU= 670 Berny optimization. local minimum Step number 20 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00401 0.00488 0.00677 0.00859 0.00952 0.01300 0.01525 0.01668 0.01744 0.01838 0.02014 0.02102 0.02151 0.02262 0.02289 0.02327 0.02343 0.02390 0.02428 0.02942 0.03386 0.03823 0.04548 0.04836 0.05201 0.05306 0.05429 0.05583 0.05763 0.05946 0.06189 0.07524 0.07613 0.08267 0.08689 0.08964 0.10733 0.11095 0.11575 0.12879 0.14071 0.15607 0.15868 0.15979 0.16007 0.16011 0.16033 0.16076 0.16126 0.16358 0.17521 0.20509 0.21046 0.23058 0.23551 0.23742 0.23794 0.24218 0.24382 0.24525 0.24672 0.24869 0.24914 0.24990 0.25041 0.25299 0.25580 0.25735 0.26486 0.27492 0.28887 0.29449 0.30263 0.30961 0.31538 0.32477 0.33203 0.34720 0.34778 0.34812 0.34830 0.34870 0.34895 0.34925 0.34948 0.35030 0.35055 0.35139 0.35210 0.35314 0.35766 0.35797 0.37763 0.41760 0.43360 0.43908 0.45043 0.45889 0.46759 0.47863 0.48004 0.48411 0.48994 0.50870 0.52680 0.53522 0.55066 0.57929 0.62625 0.68765 0.98181 1.01506 1.63111 -1.90661114e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.46336 3.32874 2.55256 2.59471 2.58241 2.50756 2.77788 2.30998 2.29665 2.63365 2.67312 2.59416 2.64770 2.63688 2.68455 2.44639 2.85572 2.63463 2.64819 2.89884 2.06035 2.05906 2.62648 2.62735 2.04327 2.88605 2.05333 2.62794 2.79942 2.61351 2.04422 2.05515 2.06425 2.05826 2.06441 2.86452 2.05693 2.05947 2.06197 2.06275 2.06641 2.06106 2.10982 1.96080 2.16741 1.89296 2.13200 2.23632 1.84644 2.07653 2.15691 2.04625 1.92155 1.94376 1.91100 1.88914 1.90728 1.89047 2.10051 2.11175 2.07024 2.12830 2.08192 2.07247 1.91841 1.89484 1.83740 1.99009 1.94734 1.86857 2.25741 2.23509 1.79067 2.09766 2.05193 2.13360 1.93013 2.16670 2.18598 2.08441 2.07544 2.12332 2.06433 2.12842 2.09043 1.84880 1.92613 1.91062 1.92407 1.92211 1.93048 1.93027 1.90407 1.92722 1.90710 1.88770 1.90725 2.18433 1.96900 2.12975 1.94470 1.80576 1.88731 1.95246 1.95773 1.90890 1.94231 1.93972 1.89671 1.90402 1.89127 1.88839 -0.01124 -3.13722 1.47226 -2.71036 -0.68696 2.88708 0.05104 -0.81754 2.36418 1.98103 -1.12043 3.05750 -0.07932 0.23329 -2.90353 -3.05971 0.07720 -0.12474 3.01216 -0.05200 3.11787 -2.97094 0.19892 -1.86699 2.37995 0.24993 1.02460 -1.01165 3.14152 0.00196 3.11491 -1.66920 2.51837 0.42804 1.38008 -0.71553 -2.80586 3.04286 -0.06454 -0.01225 -3.11965 0.08112 -3.06049 3.13189 -0.00973 3.10162 0.96955 -1.15005 -1.05322 3.09789 0.97829 1.00214 -1.12994 3.03365 -3.07662 0.03096 0.02578 3.13336 -0.06178 3.08425 3.11927 -0.01789 -1.19553 1.96111 0.94945 -2.17710 3.11210 -0.01444 -3.12441 0.01368 0.01721 -3.12789 -0.99877 -3.09681 1.09003 2.17523 0.07719 -2.01915 -3.14018 0.00484 -0.00300 -3.14117 -1.05805 1.06781 -3.13927 -3.06996 -0.94410 1.13201 1.06068 -3.09665 -1.02054 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00005 -0.00003 -0.00004 0.00005 -0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00006 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00008 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00003 -0.00002 -0.00003 -0.00000 -0.00006 -0.00008 -0.00007 -0.00010 -0.00004 -0.00001 0.00012 0.00013 0.00008 0.00009 -0.00008 -0.00001 -0.00004 0.00003 0.00009 0.00002 -0.00011 -0.00018 -0.00003 -0.00008 0.00019 0.00014 0.00027 0.00028 0.00026 0.00003 0.00003 0.00001 0.00002 0.00008 0.00013 0.00012 0.00013 0.00010 0.00008 0.00009 -0.00006 -0.00006 -0.00002 -0.00002 0.00004 0.00004 -0.00000 -0.00000 0.00015 0.00015 0.00019 0.00015 0.00015 0.00019 0.00016 0.00016 0.00021 0.00004 0.00004 0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00010 -0.00003 -0.00009 -0.00006 -0.00011 0.00001 0.00001 0.00001 0.00001 0.00041 0.00039 0.00041 0.00035 0.00033 0.00035 -0.00002 -0.00002 -0.00000 0.00001 0.00015 0.00021 0.00018 0.00014 0.00021 0.00017 0.00014 0.00021 0.00017 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00003 -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 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00003 0.00004 -0.00004 -0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00002 0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00006 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00002 0.00003 0.00007 0.00009 0.00010 0.00008 0.00011 0.00004 -0.00000 -0.00010 -0.00018 -0.00006 -0.00013 -0.00001 0.00001 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00007 0.00003 0.00008 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00006 -0.00010 -0.00004 -0.00007 -0.00013 -0.00007 -0.00010 -0.00002 -0.00003 0.00002 0.00000 0.00004 0.00009 0.00001 0.00006 -0.00013 -0.00011 -0.00013 -0.00017 -0.00015 -0.00016 -0.00016 -0.00014 -0.00016 -0.00015 -0.00014 -0.00008 -0.00006 0.00008 0.00015 0.00001 0.00007 -0.00006 -0.00004 -0.00006 -0.00004 -0.00005 -0.00003 -0.00002 0.00001 -0.00006 -0.00004 0.00010 0.00012 0.00011 0.00016 0.00018 0.00017 0.00006 0.00004 -0.00000 -0.00003 0.00004 -0.00000 0.00002 0.00008 0.00003 0.00006 0.00004 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00006 0.00001 0.00002 -0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00000 0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00000 0.00007 0.00004 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00003 -0.00004 -0.00009 -0.00000 -0.00008 0.00000 0.00009 0.00001 -0.00012 -0.00020 -0.00001 -0.00001 0.00021 0.00022 0.00026 0.00027 0.00024 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00008 0.00006 -0.00004 0.00001 -0.00002 -0.00007 -0.00009 -0.00000 -0.00002 0.00008 0.00012 0.00001 0.00005 0.00002 0.00003 0.00006 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00005 -0.00011 -0.00009 -0.00005 -0.00003 0.00007 0.00012 0.00001 0.00005 -0.00011 -0.00014 -0.00010 -0.00013 -0.00011 -0.00014 -0.00001 0.00001 -0.00005 -0.00003 0.00051 0.00051 0.00051 0.00051 0.00051 0.00051 0.00004 0.00002 -0.00000 -0.00002 0.00019 0.00021 0.00020 0.00022 0.00024 0.00023 0.00019 0.00021 0.00020 3.46335 3.32873 2.55255 2.59476 2.58238 2.50753 2.77793 2.30997 2.29666 2.63365 2.67313 2.59414 2.64773 2.63687 2.68454 2.44639 2.85573 2.63464 2.64818 2.89883 2.06035 2.05906 2.62648 2.62735 2.04327 2.88606 2.05334 2.62794 2.79942 2.61350 2.04422 2.05514 2.06424 2.05826 2.06442 2.86452 2.05693 2.05947 2.06197 2.06275 2.06641 2.06104 2.10979 1.96082 2.16742 1.89295 2.13199 2.23630 1.84643 2.07655 2.15688 2.04626 1.92148 1.94377 1.91102 1.88914 1.90732 1.89047 2.10051 2.11174 2.07025 2.12830 2.08193 2.07246 1.91842 1.89480 1.83743 1.99011 1.94733 1.86854 2.25744 2.23507 1.79066 2.09765 2.05194 2.13359 1.93014 2.16670 2.18596 2.08441 2.07545 2.12331 2.06434 2.12842 2.09042 1.84879 1.92614 1.91059 1.92407 1.92212 1.93051 1.93027 1.90407 1.92722 1.90710 1.88770 1.90724 2.18435 1.96900 2.12973 1.94470 1.80573 1.88730 1.95247 1.95775 1.90891 1.94231 1.93971 1.89670 1.90405 1.89127 1.88839 -0.01117 -3.13719 1.47228 -2.71034 -0.68696 2.88708 0.05104 -0.81752 2.36414 1.98105 -1.12047 3.05742 -0.07932 0.23321 -2.90352 -3.05962 0.07721 -0.12487 3.01196 -0.05201 3.11785 -2.97072 0.19914 -1.86673 2.38022 0.25017 1.02460 -1.01163 3.14151 0.00197 3.11492 -1.66917 2.51845 0.42810 1.38004 -0.71553 -2.80588 3.04279 -0.06463 -0.01225 -3.11967 0.08120 -3.06037 3.13190 -0.00967 3.10164 0.96958 -1.14999 -1.05323 3.09790 0.97833 1.00214 -1.12991 3.03370 -3.07674 0.03087 0.02573 3.13333 -0.06170 3.08437 3.11928 -0.01784 -1.19564 1.96098 0.94935 -2.17722 3.11199 -0.01458 -3.12441 0.01369 0.01716 -3.12793 -0.99826 -3.09630 1.09055 2.17574 0.07770 -2.01864 -3.14015 0.00486 -0.00301 -3.14119 -1.05786 1.06802 -3.13907 -3.06974 -0.94385 1.13224 1.06086 -3.09644 -1.02034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001048 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.481478e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 18 19 20 21 22 23 23 23 25 25 25 26 26 26 16 18 20 22 22 24 25 17 24 11 14 17 17 19 22 19 13 15 18 16 27 28 15 20 29 24 30 21 23 21 31 32 33 34 35 26 36 37 38 39 40 1.8327 1.7615 1.3508 1.3731 1.3666 1.3269 1.47 1.2224 1.2153 1.3937 1.4146 1.3728 1.4011 1.3954 1.4206 1.2946 1.5112 1.3942 1.4014 1.534 1.0903 1.0896 1.3899 1.3903 1.0813 1.5272 1.0866 1.3906 1.4814 1.383 1.0818 1.0875 1.0924 1.0892 1.0924 1.5158 1.0885 1.0898 1.0911 1.0916 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 24 11 11 14 17 17 19 9 13 13 15 12 12 12 16 16 27 9 9 15 12 12 14 1 1 1 13 13 24 7 7 9 2 2 12 10 10 11 3 3 14 18 18 20 4 4 4 5 5 10 19 19 19 33 33 34 6 6 8 6 6 6 26 26 36 25 25 25 38 38 39 6 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 14 17 17 19 22 22 19 15 18 18 16 27 28 27 28 28 15 20 20 14 29 29 13 24 30 24 30 30 9 10 10 12 21 21 11 23 23 14 21 21 20 31 31 5 10 32 10 32 32 33 34 35 34 35 35 8 16 16 26 36 37 36 37 37 38 39 40 39 40 40 118.0901 120.8837 112.3457 124.1836 108.4586 122.1547 128.1315 105.7933 118.9764 123.5819 117.2415 110.0967 111.3694 109.492 108.2398 109.2794 108.3162 120.3506 120.9942 118.6163 121.9426 119.2854 118.7437 109.9167 108.5661 105.2751 114.024 111.5742 107.0613 129.3403 128.0613 102.5978 120.1872 117.5668 122.2461 110.5882 124.1427 125.2473 119.4278 118.9142 121.6575 118.2775 121.9495 119.7726 105.9285 110.359 109.4707 110.2412 110.1287 110.6085 110.5966 109.0951 110.4214 109.2685 108.157 109.2773 125.153 112.8153 122.0255 111.4231 103.4622 108.1346 111.8679 112.1696 109.3721 111.2864 111.138 108.6736 109.0922 108.3619 108.1967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 25 25 24 24 24 14 17 11 11 17 17 11 11 14 14 19 19 22 22 17 17 22 22 17 17 17 19 19 19 9 9 15 15 15 18 18 18 13 13 18 18 13 13 15 15 12 12 12 27 27 27 28 28 28 9 9 20 20 9 9 15 15 1 1 13 13 30 30 2 2 12 12 10 10 10 11 11 11 3 3 14 14 6 6 6 36 36 36 37 37 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 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 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 24 24 25 25 25 11 11 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 19 19 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 20 20 20 20 24 24 24 24 24 24 21 21 21 21 23 23 23 23 23 23 21 21 21 21 26 26 26 26 26 26 26 26 8 16 26 36 37 19 19 15 20 15 20 7 10 7 10 7 9 7 9 11 23 11 23 4 5 32 4 5 32 10 23 16 27 28 16 27 28 14 29 14 29 2 21 2 21 1 24 30 1 24 30 1 24 30 12 29 12 29 3 21 3 21 6 8 6 8 6 8 20 31 20 31 33 34 35 33 34 35 18 31 18 31 38 39 40 38 39 40 38 39 -0.6438 -179.7496 84.3541 -155.292 -39.36 165.4176 2.9245 -46.8417 135.4577 113.5044 -64.1962 175.182 -4.5446 13.3668 -166.3598 -175.3083 4.4232 -7.1473 172.5841 -2.9792 178.6405 -170.2221 11.3976 -106.9708 136.3609 14.3202 58.7051 -57.9632 179.9961 0.1124 178.471 -95.6384 144.2919 24.5248 79.0727 -40.997 -160.7641 174.3433 -3.6977 -0.7017 -178.7426 4.6479 -175.3534 179.4441 -0.5572 177.71 55.5511 -65.893 -60.3449 177.4962 56.0522 57.4184 -64.7405 173.8154 -176.2776 1.7737 1.4771 179.5283 -3.5395 176.7147 178.7209 -1.025 -68.4989 112.3635 54.3992 -124.7384 178.3104 -0.8272 -179.0154 0.7836 0.9859 -179.2151 -57.2251 -177.434 62.4544 124.6316 4.4227 -115.6889 -179.9193 0.2773 -0.1722 -179.9756 -60.6217 61.1811 -179.8667 -175.8956 -54.0928 64.8595 60.7722 -177.425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0528098168 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 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9109,1.6881,-1.0105;-3.6995,-2.8098,.3806;1.248,-3.0044,1.1357;4.6085,2.2873,.6052;5.8475,.5591,.2175;-2.0591,2.361,-.3546;2.3758,-.4274,1.9104;-2.4703,1.4886,1.6667;1.7623,-.7114,-.3172;3.5994,.3237,.0625;2.234,-.3004,-1.5325;-1.9088,-1.0543,-.6483;-3.0337,-.2673,-1.2609;.4657,-1.2269,-.1833;-.6059,-.5983,-.7959;-3.6751,.6509,-.221;2.5483,-.2989,.7155;-2.105,-2.1861,.1417;3.3359,.3137,-1.2957;.2254,-2.3622,.5733;-1.0521,-2.8502,.7489;4.6709,.9459,.7512;4.2066,.8992,-2.3348;-2.6695,1.547,.4785;-1.0724,3.2786,.1654;.2838,2.6362,.3439;-3.8054,-.9221,-1.666;-2.6497,.3278,-2.089;-.421,.2779,-1.4027;-4.1944,.0737,.542;-1.2131,-3.7388,1.3444;4.6405,.6901,1.8081;4.424,1.9469,-2.1317;3.7039,.8333,-3.2962;5.1521,.3626,-2.4062;-1.026,4.0697,-.58;-1.4331,3.7162,1.0965;.2753,1.842,1.09;.6659,2.2362,-.5952;.9829,3.4009,.6841; 0.000000 4.861544 0.000000 8.034857 5.008555 0.000000 9.674174 9.749603 6.291070 0.000000 10.887011 10.125314 5.890485 2.161491 0.000000 3.002670 5.474398 6.476549 6.736733 8.129470 0.000000 8.130432 6.702642 2.917713 3.749448 3.986428 5.707340 0.000000 3.628211 4.652063 5.856201 7.202371 8.494097 2.239572 5.216836 0.000000 7.125357 5.892487 2.762853 4.236095 4.311535 4.903491 2.327900 5.166317 0.000000 8.685594 7.949522 4.214002 2.273439 2.265675 6.028545 2.340091 6.385289 2.142629 0.000000 7.434884 6.720441 3.924758 4.111489 4.105933 5.186658 3.448141 5.963737 1.366932 2.190426 0.000000 4.082250 2.710588 4.117184 7.430545 7.969514 3.431153 5.029669 3.484335 3.701906 5.722309 4.302716 0.000000 2.722214 3.098783 5.618579 8.271128 9.041255 2.946020 6.272569 3.459950 4.908074 6.789621 5.274825 1.503317 0.000000 6.171715 4.491429 2.347672 5.489457 5.684550 4.390537 2.944667 4.406430 1.401668 3.504986 2.409486 2.425776 3.785210 0.000000 4.879275 3.980669 3.599656 6.122056 6.634210 3.326227 4.030304 3.727643 2.418706 4.389934 2.948979 1.388290 2.494003 1.385167 0.000000 1.796232 3.512783 6.280045 8.483983 9.533100 2.356575 6.505287 2.390938 5.606257 7.287367 6.127192 2.491974 1.528339 4.546836 3.363165 0.000000 7.910032 6.741834 3.031049 3.308366 3.445114 5.426677 1.214022 5.411713 1.361844 1.385267 2.269936 4.721941 5.921679 2.450781 3.510422 6.364755 0.000000 4.920401 1.728710 3.591728 8.080732 8.413388 4.574326 5.128262 3.995308 4.164307 6.232697 5.018619 1.394149 2.551763 2.763077 2.376503 3.262722 5.054168 0.000000 8.365484 7.878056 4.613179 3.021309 2.942495 5.846655 3.427835 6.623327 2.117715 1.383600 1.283479 5.458725 6.396145 3.442208 4.076676 7.100887 2.245177 6.157860 0.000000 6.730184 3.955031 1.332114 6.389901 6.345778 5.328059 3.186746 4.826064 2.424868 4.342716 3.566523 2.785263 4.286531 1.385335 2.382646 4.992332 3.110199 2.376587 4.508760 0.000000 6.211449 2.673173 2.337504 7.645741 7.714309 5.421053 4.355389 4.656033 3.692097 5.672887 4.743940 2.431305 3.825835 2.409967 2.767027 4.480882 4.412846 1.385019 5.783191 1.378764 0.000000 9.770636 9.181826 5.241116 1.350780 1.348648 6.965441 2.914968 7.220021 3.513976 1.417504 3.564635 7.017919 8.054825 4.824669 5.711545 8.407525 2.460895 7.489575 2.524191 5.544128 6.867513 0.000000 9.246904 9.145310 6.003039 3.275993 3.053338 6.731754 4.809699 7.806396 3.555207 2.539093 2.444101 6.637644 7.411838 4.810728 5.269766 8.163932 3.672878 7.449080 1.476680 5.911314 7.156878 3.121066 0.000000 2.694710 4.477998 6.041002 7.316633 8.578038 1.315035 5.603856 1.206116 5.037277 6.400668 5.612623 2.935103 2.539658 4.238132 3.238002 1.517729 5.539767 3.790501 6.382302 4.865255 4.692948 7.369934 7.457511 0.000000 4.318171 6.634535 6.767760 5.783527 7.435308 1.444278 5.354435 2.722469 4.918245 5.528861 5.159945 4.487254 4.295840 4.773568 4.021438 3.718550 5.119712 5.561463 5.509933 5.802522 6.156520 6.226553 6.307182 2.376364 0.000000 5.451426 6.747333 5.776941 4.346668 5.940147 2.460189 4.026917 3.263630 3.718814 4.052196 3.993487 4.405786 4.691557 3.903086 3.542885 4.464566 3.725750 5.385286 4.171097 5.003938 5.661118 4.719056 5.057770 3.150540 1.511238 0.000000 2.909527 2.786278 6.141884 9.287287 9.945919 3.943157 7.158423 4.324488 5.732649 7.705330 6.072862 2.156484 1.090212 4.531451 3.331551 2.139996 6.814006 2.785102 7.256957 4.830708 4.138806 9.009993 8.243598 3.462100 5.335707 5.781236 0.000000 2.850758 4.128646 6.057570 7.986213 8.807703 2.736896 6.466873 3.935020 4.866685 6.609105 4.955297 2.129439 1.089621 3.969154 2.589749 2.155212 5.939479 3.404728 6.037955 4.752848 4.550269 7.876460 6.884414 2.842327 4.034493 4.455591 1.754141 0.000000 4.722517 4.843892 4.472468 5.776240 6.480592 2.849718 4.392693 3.884103 2.631312 4.279320 2.720380 2.134835 2.672754 2.130150 1.081732 3.482013 3.692760 3.360462 3.758597 3.360432 3.848715 5.568841 4.761207 3.194540 3.447786 3.017993 3.600573 2.332506 0.000000 2.351587 2.930199 6.280741 9.077228 10.058911 3.255024 6.729921 2.497891 6.069388 7.812617 6.765284 2.813068 2.171203 4.892331 3.888366 1.088653 6.755303 3.103662 7.755085 5.046744 4.297233 8.910557 8.918219 2.121327 4.489986 5.163277 2.453261 3.061503 4.250003 0.000000 6.976490 2.823864 2.576740 8.411384 8.342288 6.388247 4.915828 5.386107 4.558355 6.427090 5.655261 3.414915 4.706765 3.385572 3.848695 5.270841 5.135781 2.157080 6.639752 2.135149 1.081774 7.544465 8.026238 5.550683 7.117136 6.624296 4.869974 5.512633 4.930329 4.905892 0.000000 10.008525 9.156553 5.060688 1.999807 2.000953 7.235581 2.527456 7.156883 3.842538 2.065189 4.234576 7.209005 8.320342 5.006898 5.997062 8.559627 2.559071 7.520060 3.387795 5.507636 6.786824 1.087860 4.170805 7.479135 6.483554 4.991222 9.273740 8.274341 6.008097 8.946448 7.354849 0.000000 9.405601 9.743195 6.728983 2.764188 3.077556 6.734993 5.115765 7.884745 4.176606 2.851198 3.194581 7.163246 7.828033 5.434805 5.793278 8.421702 4.082757 8.054728 2.133126 6.596493 7.829286 3.061704 1.089112 7.569067 6.104190 4.872941 8.727657 7.256743 5.175982 9.216034 8.728538 4.141089 0.000000 8.953829 9.033418 6.356274 4.260648 4.125093 6.648233 5.519202 7.948609 3.876945 3.398748 2.560564 6.486704 7.123857 4.941703 5.184162 7.996209 4.325677 7.394620 2.099363 6.106109 7.249202 4.162773 1.086835 7.441644 6.385580 5.310180 7.882251 6.487020 4.572613 8.814372 8.161910 5.191452 1.764777 0.000000 10.245503 9.807265 6.254984 3.615013 2.721408 7.759128 5.192754 8.715349 4.124141 2.916645 3.117402 7.413147 8.289521 5.424952 6.055668 9.098204 4.118571 8.102745 2.129347 6.369834 7.666120 3.246637 1.089535 8.420314 7.339015 6.035971 9.079463 7.808342 5.663375 9.804788 8.450134 4.257806 1.765033 1.763792 0.000000 4.577105 7.443005 7.626150 6.027387 7.759218 2.009403 6.164279 3.714186 5.541040 5.986651 5.534725 5.199907 4.827409 5.516917 4.691815 4.339827 5.791317 6.389062 5.800573 6.653206 7.046350 6.632072 6.364873 3.191464 1.087907 2.150366 5.815773 4.349159 3.926874 5.221628 8.044293 7.016699 6.051208 6.342272 7.432833 0.000000 4.544010 6.945348 7.235767 6.227694 7.984161 2.081882 5.686785 2.522442 5.640305 6.156656 6.040927 5.101743 4.897683 5.447689 4.783302 4.019694 5.667282 6.016637 6.328002 6.322241 6.586556 6.712077 7.177432 2.572135 1.090218 2.163449 5.896919 4.807132 4.369423 4.604319 7.462306 6.822918 6.917942 7.348198 8.178059 1.761074 0.000000 5.597640 6.159734 4.943288 4.382883 5.784104 2.793906 3.199252 2.827713 3.272821 3.796113 3.912038 4.022513 4.574449 3.328009 3.207503 4.329340 3.144883 4.774005 4.170690 4.236114 4.888249 4.498696 5.298380 3.022064 2.176067 1.089695 5.647037 4.577603 3.024005 4.837988 5.781454 4.571329 5.253761 5.657856 6.180201 3.073275 2.536014 0.000000 5.619026 6.743190 5.549669 4.121664 5.506588 2.738381 4.036879 3.938287 3.157192 3.563133 3.126019 4.178348 4.516302 3.493180 3.113130 4.636415 3.418840 5.270409 3.363933 4.764882 5.534314 4.417859 4.165397 3.571014 2.164901 1.089886 5.577992 4.106818 2.380724 5.439825 6.556856 4.895288 4.070435 4.300389 5.188120 2.494900 3.075380 1.774178 0.000000 6.367316 7.783945 6.426670 3.793583 5.653101 3.378467 4.254363 4.067737 4.303633 4.086748 4.492031 5.475903 5.776802 4.736659 4.550576 5.484334 4.017470 6.406536 4.357451 5.813672 6.574254 4.430837 5.075877 4.101083 2.123304 1.090575 6.865843 5.507217 4.009773 6.155874 7.498845 4.689313 4.678084 5.462535 6.013606 2.465983 2.471146 1.759371 1.758897 0.000000 C15H14Cl2F3N3O3 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 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7735,-2.1197,.5856;-3.898,2.6132,-.0985;1.0325,3.2937,-.6576;4.7948,-1.7466,-.7925;5.8829,-.0049,-.1185;-1.8639,-2.4691,-.0688;2.3791,.9524,-1.7612;-2.3018,-1.3427,-1.9543;1.6988,.8578,.4631;3.6205,.033,-.0034;2.1767,.3096,1.6204;-1.994,.8671,.722;-3.0646,-.0849,1.1774;.3681,1.2869,.3637;-.6621,.4951,.8437;-3.6087,-.8864,-.0048;2.5366,.663,-.5927;-2.264,2.0846,.0987;3.329,-.1771,1.3327;.0532,2.4995,-.2275;-1.2554,2.9091,-.3715;4.7524,-.3975,-.7402;4.2221,-.8411,2.3033;-2.5202,-1.5903,-.7943;-.7963,-3.2223,-.6844;.5074,-2.459,-.724;-3.8946,.4423,1.6481;-2.6514,-.7644,1.9222;-.4201,-.4442,1.3226;-4.1568,-.2445,-.6924;-1.4747,3.8608,-.8367;4.7235,.0081,-1.7492;4.5269,-1.8278,1.9575;3.696,-.956,3.2474;5.1199,-.2503,2.4822;-.702,-4.1086,-.0606;-1.1014,-3.5442,-1.6803;.4508,-1.5666,-1.3469;.8367,-2.1736,.2749;1.2725,-3.1097,-1.149; 0.2862695 0.1086180 0.0890968 -101.56780 -101.55371 -24.71581 -24.71385 -24.71382 -19.18436 -19.13348 -19.12089 -14.41027 -14.39704 -14.36047 -10.39091 -10.32933 -10.32376 -10.28301 -10.27158 -10.25411 -10.25360 -10.24156 -10.22750 -10.20870 -10.20030 -10.19881 -10.19437 -10.17990 -10.15808 -9.48326 -9.46883 -7.24765 -7.23818 -7.23764 -7.23333 -7.22360 -7.22336 -1.29821 -1.26028 -1.23212 -1.13599 -1.13154 -1.05727 -1.04712 -0.98585 -0.92473 -0.89294 -0.88563 -0.85364 -0.80945 -0.78618 -0.78311 -0.76353 -0.74585 -0.72684 -0.69061 -0.67236 -0.65685 -0.64860 -0.64273 -0.61832 -0.59201 -0.59005 -0.58022 -0.56672 -0.56259 -0.55027 -0.53758 -0.52158 -0.51135 -0.50406 -0.50002 -0.49543 -0.48610 -0.47545 -0.46426 -0.46130 -0.46010 -0.45706 -0.44892 -0.44617 -0.44376 -0.43885 -0.43365 -0.43165 -0.42031 -0.41525 -0.40451 -0.39635 -0.39287 -0.39162 -0.38893 -0.38172 -0.37808 -0.37342 -0.36045 -0.35299 -0.34508 -0.33791 -0.33425 -0.32871 -0.32443 -0.31282 -0.30638 -0.29585 -0.28013 -0.26887 -0.24395 -0.04605 -0.04054 -0.02665 -0.01015 0.00022 0.00474 0.01252 0.01611 0.01791 0.02287 0.02381 0.02726 0.03264 0.03556 0.04300 0.04423 0.05043 0.05250 0.05390 0.06147 0.06402 0.06743 0.07033 0.07670 0.07956 0.08158 0.08364 0.08897 0.09101 0.09557 0.10008 0.10280 0.10416 0.10890 0.11206 0.11270 0.11469 0.11680 0.11881 0.12121 0.12695 0.12894 0.13260 0.13622 0.13793 0.13957 0.14355 0.14624 0.15048 0.15277 0.15723 0.16079 0.16294 0.16644 0.16854 0.17097 0.17531 0.17766 0.18090 0.18340 0.18613 0.18709 0.18842 0.19384 0.19463 0.19684 0.20211 0.20446 0.20565 0.20670 0.21024 0.21262 0.21499 0.22111 0.22388 0.22633 0.22905 0.23063 0.23434 0.23998 0.24238 0.24656 0.24695 0.25115 0.25501 0.26011 0.26044 0.26470 0.26669 0.27000 0.27125 0.27335 0.27519 0.27720 0.27988 0.28537 0.28711 0.28945 0.29342 0.30142 0.30238 0.30463 0.31036 0.31463 0.31503 0.31894 0.32113 0.32351 0.33024 0.33232 0.33506 0.34053 0.34307 0.34471 0.34675 0.35037 0.35241 0.35452 0.35793 0.36362 0.36583 0.37111 0.37324 0.37530 0.37864 0.38295 0.38834 0.39222 0.39828 0.39990 0.40279 0.40847 0.41318 0.41971 0.42375 0.43042 0.43450 0.44418 0.45425 0.45436 0.45661 0.46011 0.46173 0.46669 0.47551 0.47876 0.48235 0.48485 0.49205 0.49593 0.50222 0.51174 0.51566 0.52320 0.52548 0.53628 0.54319 0.55111 0.55639 0.56213 0.57289 0.57945 0.58095 0.58362 0.59128 0.59673 0.60062 0.60380 0.61147 0.61966 0.62519 0.63203 0.63374 0.63523 0.64941 0.65026 0.65664 0.66660 0.67069 0.67509 0.67654 0.67973 0.68528 0.69387 0.69983 0.70288 0.70646 0.71406 0.71867 0.72354 0.72646 0.73815 0.74202 0.74725 0.75045 0.75161 0.75632 0.76510 0.76932 0.77317 0.78188 0.78723 0.79646 0.81360 0.82021 0.82844 0.83525 0.85087 0.86313 0.86587 0.87634 0.88223 0.88383 0.88944 0.89353 0.90230 0.91289 0.91728 0.92706 0.93463 0.93666 0.94466 0.95014 0.95283 0.96539 0.96628 0.97247 0.97930 0.98460 0.98616 0.99484 1.00326 1.00983 1.02176 1.02834 1.03501 1.04295 1.05331 1.05762 1.06464 1.07596 1.08895 1.09977 1.10561 1.11263 1.11943 1.12842 1.14053 1.15529 1.16161 1.16538 1.16686 1.18415 1.18791 1.20393 1.20995 1.22693 1.22825 1.24021 1.24693 1.26108 1.26508 1.27003 1.28060 1.28625 1.29166 1.30042 1.31144 1.32039 1.34301 1.34602 1.35447 1.35705 1.36822 1.37561 1.38272 1.40114 1.40858 1.41736 1.42202 1.42938 1.43306 1.44011 1.45292 1.45878 1.46648 1.47795 1.49129 1.50618 1.50889 1.51408 1.52063 1.52602 1.53249 1.55162 1.56161 1.56330 1.56864 1.57297 1.58054 1.59251 1.59386 1.60289 1.60909 1.61519 1.61888 1.63396 1.63609 1.65017 1.65425 1.65715 1.66834 1.67675 1.68155 1.69075 1.69619 1.70446 1.71115 1.71426 1.72373 1.74003 1.75249 1.75495 1.76138 1.77610 1.78994 1.79575 1.80369 1.81720 1.81799 1.82489 1.83218 1.85090 1.85840 1.86956 1.87723 1.89072 1.89331 1.90323 1.90770 1.91616 1.93472 1.94720 1.95301 1.96808 1.97124 1.99077 2.00663 2.01206 2.02507 2.02738 2.04216 2.06389 2.07176 2.08062 2.08674 2.10641 2.11266 2.12109 2.13202 2.14718 2.15348 2.15771 2.16987 2.17337 2.18503 2.21074 2.22551 2.22769 2.23661 2.25111 2.28089 2.29165 2.29581 2.31083 2.32360 2.32527 2.35125 2.36062 2.36980 2.38026 2.39445 2.42087 2.42515 2.43859 2.47250 2.47713 2.48772 2.49613 2.49880 2.51740 2.52975 2.55368 2.55728 2.56806 2.57831 2.58887 2.59122 2.59471 2.60042 2.62389 2.63511 2.64907 2.65284 2.65756 2.67238 2.67676 2.68602 2.69133 2.70955 2.71657 2.72136 2.72912 2.75072 2.75972 2.76684 2.77656 2.79151 2.80362 2.82081 2.83315 2.84742 2.85182 2.86541 2.87079 2.88182 2.89114 2.90603 2.90808 2.91504 2.92992 2.93084 2.93604 2.95251 2.96612 2.98976 2.99878 3.01105 3.03457 3.03666 3.06607 3.08386 3.10999 3.12881 3.15630 3.16626 3.17816 3.19387 3.21159 3.22683 3.24168 3.25947 3.26691 3.29906 3.32548 3.33772 3.35789 3.37637 3.39149 3.41358 3.43902 3.47187 3.54074 3.54617 3.58630 3.59968 3.61468 3.65909 3.67743 3.69203 3.74091 3.75832 3.77400 3.78399 3.79287 3.79878 3.81284 3.81579 3.83378 3.83583 3.83894 3.84604 3.85949 3.86907 3.87351 3.88814 3.94808 3.96859 3.98853 4.01118 4.02663 4.05289 4.07462 4.07964 4.11831 4.12886 4.13703 4.16166 4.18696 4.19191 4.22288 4.24674 4.26963 4.33273 4.62548 4.67512 4.76701 4.85493 4.89254 4.90578 5.05288 5.10238 5.10936 5.12029 5.13277 5.22109 5.29592 5.39024 5.54369 5.64912 5.83625 5.88957 6.33919 6.34209 6.36048 6.36887 6.38803 6.48066 6.59664 6.71884 6.78834 9.79526 9.81885 23.52589 23.65510 23.77788 23.84303 23.87962 23.90393 23.91276 23.91952 23.92827 23.96443 23.99578 24.01293 24.06115 24.10471 24.17981 25.89419 25.98346 26.06441 26.23931 26.66124 26.77266 35.50202 35.56861 35.66907 49.91469 50.01271 50.05415 66.75701 66.80539 66.82703 215.79342 215.81997 1-A. 3.6240 -2.4298 5.2610 6.8349 -165.7140 -159.1487 -172.0161 -13.9221 3.7333 -0.4922 -0.0877 6.4776 -6.3898 -13.9221 3.7333 -0.4922 134.8697 -33.5736 18.5291 17.8766 27.3764 27.9689 47.0352 -12.8511 -11.8480 -0.1424 -9992.9454 -3207.7788 -1163.5658 -121.2517 49.9053 -63.7912 3.4872 -28.9640 -33.8568 -2317.9915 -1704.4589 -757.1672 -39.1220 47.3537 -64.7897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9443,1.7529,-.8806;-3.7863,-2.8208,.3698;1.209,-3.1103,1.0846;4.2528,2.4956,.5068;5.7463,.9097,.3141;-1.898,2.305,-.3665;2.284,-.3942,1.8977;-2.4337,1.598,1.709;1.755,-.7904,-.3538;3.5416,.3634,.0501;2.2535,-.3783,-1.5882;-1.942,-1.0726,-.6751;-3.061,-.2336,-1.2474;.4413,-1.3015,-.2352;-.6256,-.6417,-.8337;-3.6343,.6896,-.1648;2.4881,-.2965,.6965;-2.1527,-2.2168,.1061;3.3183,.3098,-1.3262;.1817,-2.4414,.5173;-1.1053,-2.9147,.6975;4.4786,1.1644,.7563;4.2075,.9273,-2.3374;-2.5933,1.5846,.5043;-.8584,3.2049,.1532;.4483,2.47,.3778;-3.8704,-.8571,-1.6279;-2.6785,.3704,-2.0697;-.427,.2494,-1.413;-4.1234,.1247,.6241;-1.2724,-3.8046,1.2894;4.411,.9794,1.8258;4.3162,1.9981,-2.151;3.7797,.7765,-3.3277;5.2002,.4728,-2.3004;-.7688,3.9634,-.6223;-1.2338,3.6649,1.0671;.33,1.6648,1.1045;.8318,2.0548,-.556;1.1861,3.1781,.7652; 0.000000 4.880860 0.000000 8.085481 5.054410 0.000000 9.330839 9.638974 6.405047 0.000000 10.790167 10.236668 6.110745 2.186925 0.000000 3.138304 5.511945 6.409745 6.215512 7.800406 0.000000 8.036024 6.713511 3.032178 3.763190 4.024364 5.468294 0.000000 3.610225 4.811316 5.985522 6.852763 8.326558 2.257183 5.124525 0.000000 7.185145 5.945666 2.783633 4.216413 4.389460 4.788173 2.346540 5.244472 0.000000 8.649130 7.996165 4.310188 2.293607 2.286673 5.790776 2.359889 6.322958 2.164851 0.000000 7.539971 6.802836 3.962188 4.079914 4.180580 5.091954 3.486134 6.061950 1.393669 2.212116 0.000000 4.127890 2.747566 4.144530 7.246054 8.001135 3.392004 4.993889 3.613595 3.721615 5.714713 4.349519 0.000000 2.761792 3.136085 5.652093 8.001127 9.017416 2.927969 6.203777 3.533988 4.929709 6.755298 5.327374 1.511182 0.000000 6.224967 4.532819 2.367064 5.431060 5.773586 4.300771 2.961144 4.522442 1.414553 3.530609 2.442769 2.434320 3.798793 0.000000 4.938359 4.023252 3.624833 5.953066 6.657743 3.243545 3.998495 3.840699 2.433015 4.376866 2.987978 1.394188 2.503753 1.389874 0.000000 1.832732 3.554144 6.281541 8.119113 9.395420 2.380095 6.360453 2.403756 5.592022 7.186535 6.150862 2.495975 1.534001 4.536524 3.357419 0.000000 7.869446 6.770992 3.115126 3.308495 3.495284 5.209267 1.222388 5.370138 1.372769 1.401101 2.298166 4.702067 5.880067 2.463229 3.486524 6.260870 0.000000 4.952263 1.761494 3.613375 7.962287 8.497784 4.553583 5.120166 4.147391 4.185181 6.251834 5.066132 1.401361 2.567142 2.771828 2.386674 3.273520 5.056974 0.000000 8.399515 7.946832 4.685992 3.001832 2.990923 5.666753 3.458224 6.630035 2.144838 1.395379 1.294574 5.477778 6.402879 3.473312 4.086863 7.059190 2.268963 6.194139 0.000000 6.769191 3.988783 1.350756 6.399081 6.498919 5.256910 3.242933 4.957549 2.441208 4.401596 3.603052 2.793808 4.301577 1.390334 2.390770 4.983037 3.154704 2.380940 4.561363 0.000000 6.246171 2.702597 2.354507 7.616846 7.855985 5.385715 4.390955 4.811650 3.714606 5.723459 4.789488 2.444850 3.846538 2.421592 2.782275 4.486732 4.445996 1.390645 5.836160 1.383007 0.000000 9.582117 9.183609 5.391739 1.373061 1.366551 6.574444 2.923741 6.991077 3.531526 1.420605 3.581524 6.948166 7.925549 4.833566 5.642941 8.178823 2.469782 7.471875 2.532429 5.614451 6.915295 0.000000 9.303778 9.234594 6.083050 3.248326 3.065737 6.562064 4.835585 7.805727 3.591738 2.542033 2.466565 6.676809 7.440900 4.855027 5.299254 8.140726 3.695769 7.503910 1.481387 5.975329 7.224752 3.114582 0.000000 2.733812 4.566027 6.069225 6.906472 8.369010 1.326945 5.444726 1.215337 5.028349 6.271691 5.632307 2.979250 2.567715 4.252631 3.258591 1.527230 5.421810 3.847481 6.318439 4.889714 4.742868 7.088826 7.399906 0.000000 4.457831 6.702864 6.709907 5.172310 6.993980 1.469992 5.086376 2.735728 4.800990 5.238743 5.055268 4.489734 4.317024 4.706124 3.978030 3.759471 4.873821 5.574253 5.292917 5.752839 6.148686 5.745494 6.087247 2.399703 0.000000 5.583711 6.776717 5.676087 3.806864 5.523408 2.467066 3.726099 3.292127 3.587951 3.756845 3.903460 4.401401 4.718659 3.821013 3.507682 4.486832 3.452009 5.367028 3.975841 4.920638 5.613419 4.253421 4.887207 3.170322 1.515841 0.000000 2.919527 2.802489 6.183421 9.043523 9.968673 3.934523 7.107854 4.384881 5.768259 7.696976 6.142755 2.161741 1.090290 4.552787 3.347535 2.142162 6.793231 2.793968 7.289076 4.850923 4.157803 8.914974 8.303058 3.484163 5.361435 5.808939 0.000000 2.908439 4.166780 6.097322 7.694070 8.772163 2.693076 6.399363 3.980701 4.893637 6.571408 5.011703 2.137704 1.089609 3.986689 2.601247 2.155030 5.898352 3.421173 6.043033 4.772790 4.574320 7.735671 6.913704 2.847299 4.035942 4.491704 1.767105 0.000000 4.790650 4.887673 4.494624 5.534578 6.444213 2.735814 4.327168 3.948748 2.638936 4.231197 2.758550 2.141881 2.683058 2.132189 1.081252 3.469715 3.639430 3.371655 3.746754 3.367013 3.863373 5.441244 4.774156 3.186165 3.372557 2.983961 3.623268 2.348496 0.000000 2.364072 2.975606 6.253895 8.706097 9.905713 3.269139 6.553337 2.490574 6.028986 7.690139 6.768460 2.807105 2.181650 4.858869 3.866132 1.086576 6.625300 3.103945 7.695239 5.012998 4.283961 8.665594 8.877996 2.118214 4.513271 5.144036 2.469690 3.066674 4.222406 0.000000 7.005521 2.851894 2.584744 8.416177 8.510987 6.360884 4.964724 5.541879 4.577068 6.487048 5.696666 3.430919 4.731457 3.395064 3.863888 5.281244 5.176769 2.167071 6.696562 2.137448 1.081755 7.618917 8.097740 5.603945 7.113015 6.569779 4.893702 5.539990 4.944934 4.900033 0.000000 9.769645 9.151906 5.246732 2.015815 2.018186 6.809437 2.533022 6.873603 3.864949 2.070857 4.260743 7.129284 8.169918 5.020896 5.921910 8.293044 2.569264 7.500382 3.402608 5.594793 6.845905 1.087537 4.168552 7.153549 5.959635 4.474644 9.158815 8.112207 5.867622 8.660913 7.448160 0.000000 9.350514 9.758402 6.798482 2.704705 3.050590 6.472698 5.122971 7.785952 4.191180 2.849045 3.196657 7.125534 7.760176 5.438067 5.755484 8.298701 4.088421 8.044061 2.127502 6.627438 7.851214 3.028744 1.092355 7.413706 5.791595 4.645294 8.686045 7.182103 5.108862 9.079527 8.760098 4.106262 0.000000 9.113190 9.157282 6.417474 4.228788 4.140972 6.583440 5.559908 8.040494 3.924164 3.411299 2.586211 6.572185 7.221003 5.002644 5.257191 8.060972 4.360437 7.479600 2.106300 6.171236 7.327331 4.161410 1.089183 7.480122 6.286964 5.262818 8.005158 6.592122 4.651880 8.860033 8.235719 5.195980 1.778989 0.000000 10.323109 9.936529 6.342451 3.587497 2.706428 7.581736 5.184640 8.695887 4.153919 2.878921 3.148755 7.486090 8.357959 5.482757 6.110133 9.091607 4.114461 8.190898 2.125388 6.451149 7.760244 3.215951 1.092441 8.357129 7.084631 5.808900 9.192264 7.882789 5.701118 9.777718 8.548492 4.231467 1.769295 1.779156 0.000000 4.731575 7.490934 7.540684 5.352269 7.255967 2.022540 5.887176 3.715093 5.388939 5.656129 5.377507 5.171126 4.822796 5.416004 4.612168 4.374669 5.522118 6.374972 5.527089 6.574460 7.011610 6.104958 6.076509 3.202582 1.088480 2.170640 5.819646 4.318716 3.812565 5.248037 8.015565 6.459780 5.661922 6.177755 7.115512 0.000000 4.606239 7.004668 7.202114 5.637790 7.541907 2.084673 5.435170 2.474629 5.549945 5.893943 5.963182 5.097157 4.888149 5.400651 4.746573 4.016502 5.448213 6.030100 6.140552 6.292301 6.591191 6.243471 6.978103 2.548058 1.089824 2.175374 5.887576 4.772899 4.297381 4.591178 7.472871 6.296987 6.628542 7.265854 7.932667 1.777491 0.000000 5.636225 6.132168 4.855290 4.054168 5.525518 2.745585 2.947284 2.829786 3.191434 3.622096 3.889069 3.977730 4.542498 3.256673 3.160661 4.275269 2.944588 4.714546 4.083433 4.150597 4.816290 4.193157 5.237023 2.985338 2.165476 1.091148 5.609785 4.560961 2.985648 4.736586 5.702202 4.200589 5.157483 5.686313 6.060851 3.077855 2.539193 0.000000 5.793154 6.779013 5.432438 3.609313 5.120561 2.747873 3.758561 4.000310 2.998053 3.251271 3.001064 4.181994 4.568246 3.394095 3.077712 4.686496 3.136947 5.252820 3.133782 4.667990 5.478946 3.976622 3.979970 3.616177 2.163943 1.091561 5.633781 4.177451 2.361858 5.447198 6.493451 4.431707 3.832531 4.243384 4.962738 2.491868 3.081216 1.777997 0.000000 6.505496 7.801693 6.296475 3.152412 5.113203 3.399227 3.904987 4.060764 4.162309 3.739258 4.396083 5.470608 5.807536 4.649928 4.519874 5.503929 3.711171 6.378559 4.140922 5.713894 6.509678 3.859508 4.880752 4.109818 2.134231 1.093499 6.897655 5.554688 3.990396 6.126427 7.421289 4.044692 4.437843 5.407978 5.729779 2.522614 2.486759 1.771463 1.769953 0.000000 C15H14Cl2F3N3O3 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 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6982,-2.2907,.5381;-4.0457,2.4989,-.1375;.8934,3.4186,-.6916;4.5391,-1.8476,-.703;5.8434,-.1417,-.2889;-1.6038,-2.4395,.0369;2.2746,.9538,-1.792;-2.1922,-1.5526,-1.9536;1.6796,1.0176,.4769;3.5886,.1236,-.0162;2.2075,.5181,1.6661;-2.029,.8516,.7392;-3.0533,-.1676,1.1816;.3184,1.3918,.3874;-.6745,.552,.878;-3.5077,-1.0122,-.0157;2.4751,.7363,-.6059;-2.3578,2.0508,.093;3.3454,-.0126,1.351;-.0588,2.578,-.232;-1.3886,2.9252,-.3866;4.6171,-.4794,-.7886;4.2869,-.645,2.304;-2.3656,-1.7009,-.7599;-.4642,-3.1512,-.5596;.7543,-2.2557,-.6644;-3.9316,.3133,1.6129;-2.6148,-.8199,1.9362;-.3838,-.3747,1.3532;-4.0481,-.4142,-.7444;-1.6477,3.8557,-.8737;4.5412,-.1765,-1.8303;4.5169,-1.6674,1.9956;3.834,-.6616,3.2944;5.2229,-.0831,2.3448;-.2989,-3.9825,.1234;-.7757,-3.5371,-1.5301;.5547,-1.3872,-1.2941;1.0786,-1.9154,.3208;1.571,-2.827,-1.1143; 0.2805245 0.1108477 0.0900503 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= 686 683 686 686 686 MxSgAt= 40 MxSgA2= 40. 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= 672 RedAO= T EigKep= 1.17D-06 NBF= 672 NBsUse= 670 1.00D-06 EigRej= 4.47D-07 NBFU= 670 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= 683 683 683 683 683 MxSgAt= 40 MxSgA2= 40. 1 1.42578138e+00 -9.55962436e-01 2.06984564e+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 39 40 17 17 9 9 9 8 8 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 -0.011404017 0.005693117 -0.004754519 -0.013717252 -0.006051694 0.002593107 0.010711538 -0.007571790 0.006002375 -0.000465367 0.015604248 -0.001395767 0.012935579 -0.004203520 -0.005590465 0.001277982 0.001070849 -0.009891684 -0.002115962 -0.001149356 0.016725053 0.003092441 -0.001019007 0.015690755 -0.006147295 -0.005391066 0.004589013 0.006106662 0.002463847 0.000283106 -0.006435304 -0.002208793 -0.016286952 0.000182690 0.001078758 -0.002408485 -0.000242828 -0.001715271 -0.005269896 -0.003687186 -0.000547516 -0.000319706 0.000521948 0.003781214 -0.003934621 0.002055753 -0.005634779 0.002722057 -0.000292454 -0.000476318 -0.000543648 0.006056166 0.001894297 -0.000372961 0.009973155 0.006740613 -0.007277181 -0.007612790 0.003470309 -0.002371037 0.000016124 -0.004492951 0.002804729 -0.006279698 -0.007595232 0.008836386 0.002011494 0.001609101 -0.003223033 -0.005619597 -0.003101971 -0.004154443 0.007030793 0.009759499 0.003000747 0.003922616 -0.002273378 0.000721139 -0.000667752 -0.000505042 0.000814424 0.000559072 0.001446885 0.000704949 0.000325747 0.000416285 0.000945061 0.000750014 0.001557193 -0.000105184 0.000632120 -0.000101788 0.000253026 -0.000742332 -0.000092677 0.000485688 0.000455258 0.001748847 0.001900566 -0.001620602 -0.000528595 -0.001318047 0.001969836 -0.001081076 0.001377205 -0.000860416 0.000034289 -0.001609893 -0.002053562 -0.001899214 0.000883272 -0.001364107 -0.001567826 0.000288720 -0.000406817 -0.001071822 -0.001528000 0.001148348 0.001911331 0.000734143 0.016725053 0.005098463 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2190.38482081987 -2190.38482154675 -0.000000726882 -2190.38482154022 0.000000006531 -2190.38482155736 -0.000000017140 -2190.38482155762 -0.000000000253 -2190.38482155790 -0.000000000285 -2190.38482155798 -0.000000000076 -2190.38482155776 0.000000000214 -2190.38482156 8 2.183520620670e+03 -1.083942827922e+04 3.627646887527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633396 LenY= 11323145494 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) PT90303.500S 2023-03-16T21:56:33.000 Mulliken charges: 1 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 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.029957 0.383610 -0.155109 -0.099151 -0.096142 0.043170 -0.449008 -0.320867 0.302871 -0.287260 -0.147319 0.349204 -1.096834 -0.193173 -0.234920 0.309255 0.010584 0.055245 0.441712 -0.341323 0.073768 0.346886 -0.843990 -0.351175 -0.327880 -0.275528 0.217074 0.225296 0.187999 0.274963 0.195181 0.258773 0.209182 0.197089 0.209748 0.192326 0.194437 0.174194 0.164664 0.172492 -0.00000 -101.56862 -101.55487 -24.71500 -24.71289 -24.71185 -19.18457 -19.13539 -19.12526 -14.41206 -14.40031 -14.36505 -10.39332 -10.33497 -10.32728 -10.28653 -10.27671 -10.25969 -10.25822 -10.24615 -10.22958 -10.21388 -10.20465 -10.20247 -10.19723 -10.18269 -10.16005 -9.48334 -9.46928 -7.24787 -7.23826 -7.23778 -7.23385 -7.22411 -7.22388 -1.28751 -1.25253 -1.22515 -1.12794 -1.12175 -1.05266 -1.04200 -0.98126 -0.92036 -0.88930 -0.87820 -0.85131 -0.80897 -0.78441 -0.78069 -0.76162 -0.74600 -0.72729 -0.68892 -0.66920 -0.65351 -0.64657 -0.63984 -0.61613 -0.58708 -0.58410 -0.57632 -0.56636 -0.55858 -0.54719 -0.53437 -0.51805 -0.50817 -0.50117 -0.49616 -0.49091 -0.48506 -0.47582 -0.46353 -0.45962 -0.45764 -0.45634 -0.44632 -0.44469 -0.44285 -0.43761 -0.43182 -0.43064 -0.42215 -0.41482 -0.40279 -0.39725 -0.39480 -0.39110 -0.38846 -0.38112 -0.37845 -0.37393 -0.35910 -0.35460 -0.34667 -0.33797 -0.33367 -0.32834 -0.32533 -0.31382 -0.30852 -0.29826 -0.28195 -0.27077 -0.24805 -0.05156 -0.04628 -0.03114 -0.01551 -0.00459 0.00342 0.00913 0.01220 0.01514 0.02081 0.02227 0.02554 0.03251 0.03420 0.04318 0.04475 0.04983 0.05138 0.05310 0.05989 0.06374 0.06738 0.07003 0.07621 0.07864 0.08034 0.08314 0.08769 0.09063 0.09344 0.09730 0.10155 0.10459 0.10596 0.10848 0.11040 0.11299 0.11635 0.11688 0.11913 0.12386 0.12755 0.12957 0.13431 0.13702 0.14060 0.14275 0.14353 0.14888 0.14977 0.15570 0.15836 0.15869 0.16249 0.16579 0.17011 0.17211 0.17367 0.17723 0.18272 0.18345 0.18564 0.18750 0.19142 0.19383 0.19418 0.19935 0.20233 0.20510 0.20709 0.20880 0.20991 0.21620 0.21961 0.22228 0.22493 0.22835 0.22921 0.23152 0.23777 0.24064 0.24123 0.24568 0.24874 0.25286 0.25702 0.25927 0.26252 0.26438 0.26677 0.27081 0.27165 0.27262 0.27616 0.27752 0.28447 0.28608 0.28808 0.29038 0.29903 0.30123 0.30384 0.30773 0.30959 0.31362 0.31524 0.31951 0.32214 0.32770 0.33166 0.33311 0.33653 0.33839 0.34273 0.34357 0.34719 0.35362 0.35761 0.35896 0.36478 0.36654 0.36904 0.37141 0.37291 0.37431 0.37892 0.38965 0.39254 0.39552 0.40132 0.40409 0.40617 0.41873 0.42015 0.42658 0.42803 0.43576 0.44752 0.44958 0.45393 0.45878 0.45899 0.46141 0.46331 0.47217 0.47630 0.47848 0.48683 0.48804 0.49895 0.50209 0.50709 0.50858 0.51804 0.52857 0.53418 0.53916 0.54768 0.55538 0.56062 0.56821 0.57200 0.58031 0.58193 0.59151 0.59508 0.60095 0.60545 0.60895 0.61496 0.61854 0.62344 0.62987 0.63948 0.64091 0.64876 0.65409 0.65563 0.66717 0.67369 0.67526 0.68063 0.68436 0.69089 0.70036 0.70054 0.70386 0.70934 0.71552 0.72152 0.72388 0.74002 0.74328 0.74505 0.75066 0.75358 0.75835 0.76347 0.76751 0.77166 0.77879 0.78994 0.80391 0.80746 0.81657 0.83244 0.83916 0.84882 0.86170 0.86425 0.86838 0.87833 0.88513 0.88788 0.89243 0.90111 0.91280 0.91332 0.92390 0.92832 0.93780 0.94407 0.94888 0.95368 0.96049 0.96686 0.97065 0.97796 0.98309 0.98890 0.99302 0.99762 1.00650 1.01653 1.02803 1.03376 1.03844 1.04781 1.05626 1.06508 1.07557 1.08102 1.09741 1.10806 1.11192 1.12015 1.12765 1.14304 1.15160 1.15567 1.16111 1.16869 1.18283 1.18720 1.19864 1.21637 1.22564 1.23076 1.23945 1.24044 1.25823 1.26156 1.26873 1.27562 1.28459 1.28830 1.29723 1.31003 1.32450 1.33830 1.34367 1.35013 1.35579 1.36403 1.37594 1.38738 1.40476 1.41262 1.41705 1.41980 1.42764 1.42910 1.44326 1.45264 1.46283 1.47100 1.47743 1.49522 1.49632 1.50181 1.51259 1.52109 1.52406 1.52891 1.54718 1.55668 1.56169 1.56585 1.57443 1.57886 1.58622 1.59041 1.60020 1.60970 1.61158 1.61589 1.62430 1.63314 1.64329 1.64633 1.65039 1.66309 1.66822 1.67515 1.69013 1.69600 1.70107 1.70338 1.70941 1.71599 1.73485 1.74031 1.74619 1.75018 1.76935 1.78395 1.79058 1.79825 1.80784 1.81154 1.82035 1.83051 1.84868 1.85879 1.86779 1.87028 1.88860 1.89175 1.90014 1.90607 1.92140 1.92731 1.93947 1.95242 1.95973 1.96328 1.98584 2.00378 2.00938 2.01681 2.02611 2.03878 2.05467 2.05842 2.07659 2.08003 2.09556 2.10056 2.11389 2.13107 2.13796 2.14548 2.14692 2.16494 2.17039 2.17747 2.19860 2.20661 2.22214 2.23084 2.24577 2.27629 2.29250 2.29726 2.30580 2.31504 2.31689 2.34337 2.35602 2.36771 2.37926 2.38395 2.40205 2.41497 2.43724 2.46764 2.47697 2.48544 2.48741 2.49575 2.51274 2.52436 2.54043 2.54814 2.56001 2.56805 2.57932 2.58621 2.58779 2.60669 2.62204 2.63783 2.63991 2.64200 2.65710 2.66218 2.67099 2.67696 2.68805 2.69993 2.70657 2.71329 2.73023 2.74505 2.75494 2.76110 2.76961 2.78424 2.80087 2.81002 2.82573 2.83744 2.84549 2.85312 2.86431 2.87192 2.87553 2.88823 2.89865 2.90386 2.92062 2.92930 2.93538 2.94770 2.95272 2.98196 2.99994 3.01166 3.01630 3.02603 3.04492 3.06669 3.08984 3.11684 3.13403 3.15057 3.16380 3.17181 3.19114 3.20369 3.22192 3.23611 3.24252 3.27715 3.30932 3.32391 3.34275 3.35855 3.37223 3.38741 3.42092 3.44994 3.51463 3.52783 3.56712 3.57937 3.59282 3.63940 3.65944 3.67639 3.74655 3.75638 3.76151 3.78101 3.78878 3.79238 3.80530 3.81110 3.82412 3.83458 3.83660 3.84329 3.85677 3.86069 3.86354 3.88425 3.94366 3.96844 3.97052 3.99142 4.01010 4.04617 4.05586 4.05853 4.09832 4.10823 4.12360 4.13437 4.15938 4.18395 4.21638 4.22070 4.25241 4.31880 4.60916 4.65687 4.73486 4.84040 4.87402 4.88634 5.02650 5.08267 5.09830 5.11806 5.13530 5.21403 5.26989 5.37004 5.48702 5.61440 5.82184 5.87148 6.34004 6.34531 6.36497 6.37777 6.38749 6.47402 6.58041 6.69042 6.76012 9.78509 9.80739 23.51219 23.64364 23.76204 23.81514 23.86872 23.87825 23.88292 23.89616 23.91117 23.94745 23.98027 24.00616 24.03738 24.08448 24.15681 25.88761 25.96633 26.03404 26.21556 26.62492 26.74609 35.48885 35.53994 35.64565 49.90843 50.00017 50.04064 66.76203 66.80271 66.82383 215.78203 215.80776 1-A. Mulliken charges: 1 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 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.035926 0.386159 -0.163715 -0.133395 -0.108233 0.028929 -0.429244 -0.321012 0.314555 -0.162604 -0.153002 0.190492 -0.998066 -0.179151 -0.307110 0.297363 -0.085614 0.169690 0.392662 -0.306931 0.066223 0.282897 -0.760051 -0.358967 -0.385259 -0.225711 0.216448 0.225058 0.193838 0.275297 0.198837 0.267080 0.209372 0.198256 0.213169 0.196943 0.196923 0.177576 0.168321 0.176054 -0.00000 1.56018329e+00 -7.99186602e-01 2.10512080e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9656 -2.0313 5.3507 6.9629 -166.1418 -162.8270 -172.2311 -15.5904 3.4308 -1.5810 0.9249 4.2396 -5.1644 -15.5904 3.4308 -1.5810 133.5285 -30.2321 17.1549 20.9951 30.6916 30.9312 49.0337 -11.9186 -9.5874 5.5827 -9848.1806 -3306.0945 -1166.2683 -116.9305 73.5502 -100.6404 -9.3727 -34.8335 -41.0801 -2321.1321 -1666.2809 -780.4241 -33.8442 35.8326 -76.9082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2190.3848216 4.964E-9 3.959E-6 -1.6983793,5.2454905,-3.5471112,10.7205269,-3.6397921,-2.2689969 C01[X(C15H14Cl2F3N3O3)] 1.5136956 0.7157947 -2.1681255 0.000001936 -0.000000556 -0.000006539 0.000000687 0.000000387 -0.000002961 -0.000001272 0.000001037 0.000003868 -0.000001952 0.000011879 0.000002402 -0.000004117 0.000004641 0.000006079 -0.000006603 -0.000006968 -0.000003198 -0.000000094 0.000005352 -0.000004075 -0.000003229 0.000000537 -0.000001096 0.000009137 0.000002880 0.000003700 0.000001202 -0.000000897 0.000000719 0.000000550 -0.000005120 -0.000004272 0.000003302 -0.000006185 0.000001187 -0.000005541 -0.000001693 -0.000009351 -0.000003904 -0.000000049 0.000002306 0.000001918 -0.000000067 -0.000000707 0.000002048 -0.000005885 -0.000004157 -0.000003593 -0.000000491 0.000011913 0.000000036 -0.000001202 -0.000002389 -0.000002321 0.000001333 0.000011328 0.000004361 0.000002304 0.000004096 -0.000002138 0.000002689 0.000000181 0.000001470 -0.000009089 0.000004717 0.000003566 -0.000001471 0.000002141 -0.000001995 0.000006915 -0.000009904 0.000000159 0.000004794 -0.000001079 0.000006500 -0.000002392 -0.000000870 0.000002289 -0.000001560 -0.000001506 0.000001483 -0.000003907 -0.000002961 0.000001986 -0.000001613 0.000000175 0.000001354 -0.000001539 -0.000003374 0.000001056 0.000001057 0.000002548 -0.000002063 0.000006050 0.000003387 0.000003283 -0.000001992 0.000004640 0.000001984 0.000000848 0.000004472 0.000001484 -0.000002021 0.000002914 -0.000001898 -0.000003384 -0.000005581 -0.000001664 0.000000370 -0.000004868 -0.000003343 0.000001568 -0.000002203 -0.000002401 0.000002998 -0.000000684 -0.000003666 0.000000440 -0.000000998 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9443,1.7529,-.8806;-3.7863,-2.8208,.3698;1.209,-3.1103,1.0846;4.2528,2.4956,.5068;5.7463,.9097,.3141;-1.898,2.305,-.3665;2.284,-.3942,1.8977;-2.4337,1.598,1.709;1.755,-.7904,-.3538;3.5416,.3634,.0501;2.2535,-.3783,-1.5882;-1.942,-1.0726,-.6751;-3.061,-.2336,-1.2474;.4413,-1.3015,-.2352;-.6256,-.6417,-.8337;-3.6343,.6896,-.1648;2.4881,-.2965,.6965;-2.1527,-2.2168,.1061;3.3183,.3098,-1.3262;.1817,-2.4414,.5173;-1.1053,-2.9147,.6975;4.4786,1.1644,.7563;4.2075,.9273,-2.3374;-2.5933,1.5846,.5043;-.8584,3.2049,.1532;.4483,2.47,.3778;-3.8704,-.8571,-1.6279;-2.6785,.3704,-2.0697;-.427,.2494,-1.413;-4.1234,.1247,.6241;-1.2724,-3.8046,1.2894;4.411,.9794,1.8258;4.3162,1.9981,-2.151;3.7797,.7765,-3.3277;5.2002,.4728,-2.3004;-.7688,3.9634,-.6223;-1.2338,3.6649,1.0671;.33,1.6648,1.1045;.8318,2.0548,-.556;1.1861,3.1781,.7652; Gaussian 16 GINC-ESTREMERA APULGAR Optimization carfentrazone-ethyl CONF110 water EM64L-G16RevC.01 114 C1[X(C15H14Cl2F3N3O3)] 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 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9443,1.7529,-.8806;-3.7863,-2.8208,.3698;1.209,-3.1103,1.0846;4.2528,2.4956,.5068;5.7463,.9097,.3141;-1.898,2.305,-.3665;2.284,-.3942,1.8977;-2.4337,1.598,1.709;1.755,-.7904,-.3538;3.5416,.3634,.0501;2.2535,-.3783,-1.5882;-1.942,-1.0726,-.6751;-3.061,-.2336,-1.2474;.4413,-1.3015,-.2352;-.6256,-.6417,-.8337;-3.6343,.6896,-.1648;2.4881,-.2965,.6965;-2.1527,-2.2168,.1061;3.3183,.3098,-1.3262;.1817,-2.4414,.5173;-1.1053,-2.9147,.6975;4.4786,1.1644,.7563;4.2075,.9273,-2.3374;-2.5933,1.5846,.5043;-.8584,3.2049,.1532;.4483,2.47,.3778;-3.8704,-.8571,-1.6279;-2.6785,.3704,-2.0697;-.427,.2494,-1.413;-4.1234,.1247,.6241;-1.2724,-3.8046,1.2894;4.411,.9794,1.8258;4.3162,1.9981,-2.151;3.7797,.7765,-3.3277;5.2002,.4728,-2.3004;-.7688,3.9634,-.6223;-1.2338,3.6649,1.0671;.33,1.6648,1.1045;.8318,2.0548,-.556;1.1861,3.1781,.7652; Optimization carfentrazone-ethyl CONF110 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 39 40 35 35 19 19 19 16 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 1 1 1 0 0 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/carfentrazone-ethyl/gaussian/water/CONF110/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 16 16 18 19 20 21 22 23 23 23 25 25 25 26 26 26 16 18 20 22 22 24 25 17 24 11 14 17 17 19 22 19 13 15 18 16 27 28 15 20 29 24 30 21 23 21 31 32 33 34 35 26 36 37 38 39 40 1.8327 1.7615 1.3508 1.3731 1.3666 1.3269 1.47 1.2224 1.2153 1.3937 1.4146 1.3728 1.4011 1.3954 1.4206 1.2946 1.5112 1.3942 1.4014 1.534 1.0903 1.0896 1.3899 1.3903 1.0813 1.5272 1.0866 1.3906 1.4814 1.383 1.0818 1.0875 1.0924 1.0892 1.0924 1.5158 1.0885 1.0898 1.0911 1.0916 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 24 11 11 14 17 17 19 9 13 13 15 12 12 12 16 16 27 9 9 15 12 12 14 1 1 1 13 13 24 7 7 9 2 2 12 10 10 11 3 3 14 18 18 20 4 4 4 5 5 10 19 19 19 33 33 34 6 6 8 6 6 6 26 26 36 25 25 25 38 38 39 6 9 9 9 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 14 17 17 19 22 22 19 15 18 18 16 27 28 27 28 28 15 20 20 14 29 29 13 24 30 24 30 30 9 10 10 12 21 21 11 23 23 14 21 21 20 31 31 5 10 32 10 32 32 33 34 35 34 35 35 8 16 16 26 36 37 36 37 37 38 39 40 39 40 40 118.0901 120.8837 112.3457 124.1836 108.4586 122.1547 128.1315 105.7933 118.9764 123.5819 117.2415 110.0967 111.3694 109.492 108.2398 109.2794 108.3162 120.3506 120.9942 118.6163 121.9426 119.2854 118.7437 109.9167 108.5661 105.2751 114.024 111.5742 107.0613 129.3403 128.0613 102.5978 120.1872 117.5668 122.2461 110.5882 124.1427 125.2473 119.4278 118.9142 121.6575 118.2775 121.9495 119.7726 105.9285 110.359 109.4707 110.2412 110.1287 110.6085 110.5966 109.0951 110.4214 109.2685 108.157 109.2773 125.153 112.8153 122.0255 111.4231 103.4622 108.1346 111.8679 112.1696 109.3721 111.2864 111.138 108.6736 109.0922 108.3619 108.1967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 25 25 24 24 24 14 17 11 11 17 17 11 11 14 14 19 19 22 22 17 17 22 22 17 17 17 19 19 19 9 9 15 15 15 18 18 18 13 13 18 18 13 13 15 15 12 12 12 27 27 27 28 28 28 9 9 20 20 9 9 15 15 1 1 13 13 30 30 2 2 12 12 10 10 10 11 11 11 3 3 14 14 6 6 6 36 36 36 37 37 37 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 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 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 24 24 25 25 25 11 11 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 19 19 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 15 15 15 15 20 20 20 20 24 24 24 24 24 24 21 21 21 21 23 23 23 23 23 23 21 21 21 21 26 26 26 26 26 26 26 26 26 8 16 26 36 37 19 19 15 20 15 20 7 10 7 10 7 9 7 9 11 23 11 23 4 5 32 4 5 32 10 23 16 27 28 16 27 28 14 29 14 29 2 21 2 21 1 24 30 1 24 30 1 24 30 12 29 12 29 3 21 3 21 6 8 6 8 6 8 20 31 20 31 33 34 35 33 34 35 18 31 18 31 38 39 40 38 39 40 38 39 40 -0.6438 -179.7496 84.3541 -155.292 -39.36 165.4176 2.9245 -46.8417 135.4577 113.5044 -64.1962 175.182 -4.5446 13.3668 -166.3598 -175.3083 4.4232 -7.1473 172.5841 -2.9792 178.6405 -170.2221 11.3976 -106.9708 136.3609 14.3202 58.7051 -57.9632 179.9961 0.1124 178.471 -95.6384 144.2919 24.5248 79.0727 -40.997 -160.7641 174.3433 -3.6977 -0.7017 -178.7426 4.6479 -175.3534 179.4441 -0.5572 177.71 55.5511 -65.893 -60.3449 177.4962 56.0522 57.4184 -64.7405 173.8154 -176.2776 1.7737 1.4771 179.5283 -3.5395 176.7147 178.7209 -1.025 -68.4989 112.3635 54.3992 -124.7384 178.3104 -0.8272 -179.0154 0.7836 0.9859 -179.2151 -57.2251 -177.434 62.4544 124.6316 4.4227 -115.6889 -179.9193 0.2773 -0.1722 -179.9756 -60.6217 61.1811 -179.8667 -175.8956 -54.0928 64.8595 60.7722 -177.425 -58.4727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00182 0.00191 0.00286 0.00352 0.00365 0.00507 0.00659 0.00753 0.01292 0.01373 0.01703 0.01751 0.01789 0.02007 0.02040 0.02119 0.02252 0.02506 0.03051 0.03148 0.03564 0.03712 0.03965 0.04147 0.04300 0.04368 0.04501 0.04653 0.04945 0.05108 0.05444 0.05520 0.06164 0.06180 0.07520 0.07599 0.08419 0.09286 0.09392 0.11141 0.12150 0.12292 0.12562 0.12573 0.12767 0.12873 0.13621 0.13961 0.14862 0.15163 0.15525 0.15765 0.16499 0.16614 0.16962 0.16993 0.17503 0.18073 0.18525 0.19969 0.20496 0.20653 0.20760 0.21360 0.21449 0.22142 0.22440 0.23119 0.23403 0.23920 0.24033 0.24919 0.26355 0.26897 0.27602 0.29568 0.30566 0.30894 0.31625 0.31965 0.32935 0.33263 0.33658 0.33699 0.33831 0.34004 0.34150 0.34303 0.34443 0.34641 0.34835 0.34950 0.35119 0.35301 0.35588 0.36106 0.36447 0.36703 0.37813 0.38854 0.40220 0.40913 0.43236 0.45740 0.45841 0.46113 0.47205 0.47326 0.49111 0.52246 0.59887 0.75492 0.80592 1.01645 Angle between quadratic step and forces= 72.18 degrees. 1 2 0.00042466 0.00000027 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.46336 3.32874 2.55256 2.59471 2.58241 2.50756 2.77788 2.30998 2.29665 2.63365 2.67312 2.59416 2.64770 2.63688 2.68455 2.44639 2.85572 2.63463 2.64819 2.89884 2.06035 2.05906 2.62648 2.62735 2.04327 2.88605 2.05333 2.62794 2.79942 2.61351 2.04422 2.05515 2.06425 2.05826 2.06441 2.86452 2.05693 2.05947 2.06197 2.06275 2.06641 2.06106 2.10982 1.96080 2.16741 1.89296 2.13200 2.23632 1.84644 2.07653 2.15691 2.04625 1.92155 1.94376 1.91100 1.88914 1.90728 1.89047 2.10051 2.11175 2.07024 2.12830 2.08192 2.07247 1.91841 1.89484 1.83740 1.99009 1.94734 1.86857 2.25741 2.23509 1.79067 2.09766 2.05193 2.13360 1.93013 2.16670 2.18598 2.08441 2.07544 2.12332 2.06433 2.12842 2.09043 1.84880 1.92613 1.91062 1.92407 1.92211 1.93048 1.93027 1.90407 1.92722 1.90710 1.88770 1.90725 2.18433 1.96900 2.12975 1.94470 1.80576 1.88731 1.95246 1.95773 1.90890 1.94231 1.93972 1.89671 1.90402 1.89127 1.88839 -0.01124 -3.13722 1.47226 -2.71036 -0.68696 2.88708 0.05104 -0.81754 2.36418 1.98103 -1.12043 3.05750 -0.07932 0.23329 -2.90353 -3.05971 0.07720 -0.12474 3.01216 -0.05200 3.11787 -2.97094 0.19892 -1.86699 2.37995 0.24993 1.02460 -1.01165 3.14152 0.00196 3.11491 -1.66920 2.51837 0.42804 1.38008 -0.71553 -2.80586 3.04286 -0.06454 -0.01225 -3.11965 0.08112 -3.06049 3.13189 -0.00973 3.10162 0.96955 -1.15005 -1.05322 3.09789 0.97829 1.00214 -1.12994 3.03365 -3.07662 0.03096 0.02578 3.13336 -0.06178 3.08425 3.11927 -0.01789 -1.19553 1.96111 0.94945 -2.17710 3.11210 -0.01444 -3.12441 0.01368 0.01721 -3.12789 -0.99877 -3.09681 1.09003 2.17523 0.07719 -2.01915 -3.14018 0.00484 -0.00300 -3.14117 -1.05805 1.06781 -3.13927 -3.06996 -0.94410 1.13201 1.06068 -3.09665 -1.02054 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00005 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00008 0.00002 0.00007 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00008 0.00006 0.00011 0.00009 0.00011 0.00010 0.00001 -0.00003 -0.00010 0.00007 -0.00001 -0.00004 -0.00003 -0.00012 -0.00011 0.00005 0.00004 -0.00013 -0.00014 -0.00004 0.00012 0.00015 0.00031 0.00039 0.00040 0.00036 0.00018 0.00019 0.00015 0.00002 -0.00014 0.00001 0.00005 0.00002 -0.00005 -0.00000 -0.00003 -0.00007 -0.00007 -0.00001 -0.00001 0.00009 0.00011 0.00004 0.00006 0.00003 0.00008 0.00005 -0.00000 0.00005 0.00002 0.00002 0.00007 0.00004 -0.00011 -0.00011 -0.00004 -0.00004 0.00009 0.00012 0.00002 0.00005 -0.00030 -0.00033 -0.00031 -0.00033 -0.00028 -0.00030 -0.00003 -0.00002 -0.00004 -0.00003 0.00138 0.00135 0.00139 0.00156 0.00153 0.00157 0.00002 0.00001 -0.00001 -0.00002 0.00026 0.00025 0.00026 0.00029 0.00028 0.00030 0.00026 0.00024 0.00026 0.00002 -0.00000 -0.00000 0.00005 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00008 0.00002 0.00007 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00008 0.00006 0.00011 0.00009 0.00011 0.00010 0.00001 -0.00003 -0.00010 0.00007 -0.00001 -0.00004 -0.00003 -0.00012 -0.00011 0.00005 0.00004 -0.00013 -0.00014 -0.00004 0.00012 0.00015 0.00031 0.00039 0.00040 0.00036 0.00018 0.00019 0.00015 0.00002 -0.00014 0.00001 0.00005 0.00002 -0.00005 -0.00000 -0.00003 -0.00007 -0.00007 -0.00001 -0.00001 0.00009 0.00011 0.00004 0.00006 0.00003 0.00008 0.00005 -0.00000 0.00005 0.00002 0.00002 0.00007 0.00004 -0.00011 -0.00011 -0.00004 -0.00004 0.00009 0.00012 0.00002 0.00005 -0.00030 -0.00033 -0.00031 -0.00033 -0.00028 -0.00030 -0.00003 -0.00002 -0.00004 -0.00003 0.00138 0.00135 0.00139 0.00156 0.00153 0.00157 0.00002 0.00001 -0.00001 -0.00002 0.00026 0.00025 0.00026 0.00029 0.00028 0.00030 0.00026 0.00024 0.00026 3.46338 3.32874 2.55256 2.59476 2.58238 2.50754 2.77791 2.30997 2.29666 2.63366 2.67313 2.59415 2.64771 2.63688 2.68455 2.44639 2.85574 2.63464 2.64818 2.89883 2.06034 2.05906 2.62648 2.62735 2.04327 2.88605 2.05333 2.62793 2.79942 2.61351 2.04422 2.05514 2.06423 2.05826 2.06443 2.86454 2.05693 2.05946 2.06197 2.06275 2.06641 2.06106 2.10980 1.96081 2.16744 1.89295 2.13199 2.23630 1.84643 2.07655 2.15688 2.04625 1.92150 1.94377 1.91101 1.88913 1.90731 1.89049 2.10052 2.11174 2.07025 2.12829 2.08193 2.07247 1.91842 1.89475 1.83741 1.99016 1.94734 1.86856 2.25743 2.23508 1.79066 2.09765 2.05194 2.13359 1.93014 2.16671 2.18595 2.08441 2.07544 2.12332 2.06434 2.12843 2.09041 1.84880 1.92614 1.91058 1.92406 1.92213 1.93050 1.93032 1.90406 1.92719 1.90711 1.88770 1.90723 2.18434 1.96900 2.12974 1.94467 1.80574 1.88731 1.95247 1.95774 1.90892 1.94229 1.93970 1.89672 1.90403 1.89128 1.88841 -0.01116 -3.13717 1.47236 -2.71026 -0.68685 2.88718 0.05105 -0.81757 2.36409 1.98109 -1.12044 3.05746 -0.07935 0.23317 -2.90364 -3.05966 0.07724 -0.12487 3.01202 -0.05203 3.11799 -2.97078 0.19924 -1.86660 2.38035 0.25029 1.02478 -1.01146 -3.14151 0.00198 3.11476 -1.66920 2.51842 0.42806 1.38003 -0.71554 -2.80590 3.04280 -0.06460 -0.01226 -3.11966 0.08121 -3.06039 3.13193 -0.00967 3.10165 0.96963 -1.15000 -1.05322 3.09794 0.97831 1.00216 -1.12986 3.03369 -3.07673 0.03085 0.02574 3.13332 -0.06169 3.08437 3.11928 -0.01784 -1.19584 1.96078 0.94914 -2.17743 3.11183 -0.01474 -3.12444 0.01366 0.01716 -3.12793 -0.99739 -3.09546 1.09143 2.17679 0.07872 -2.01758 -3.14016 0.00485 -0.00301 -3.14119 -1.05779 1.06806 -3.13900 -3.06967 -0.94382 1.13231 1.06093 -3.09641 -1.02028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.003064 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.791267e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 698 A 672 A 672 1082 698 105 105 2837.9162024146 40 40 40 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 -0.0542798080 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.880860 0.000000 8.085481 5.054410 0.000000 9.330839 9.638974 6.405047 0.000000 10.790167 10.236668 6.110745 2.186925 0.000000 3.138304 5.511945 6.409745 6.215512 7.800406 0.000000 8.036024 6.713511 3.032178 3.763190 4.024364 5.468294 0.000000 3.610225 4.811316 5.985522 6.852763 8.326558 2.257183 5.124525 0.000000 7.185145 5.945666 2.783633 4.216413 4.389460 4.788173 2.346540 5.244472 0.000000 8.649130 7.996165 4.310188 2.293607 2.286673 5.790776 2.359889 6.322958 2.164851 0.000000 7.539971 6.802836 3.962188 4.079914 4.180580 5.091954 3.486134 6.061950 1.393669 2.212116 0.000000 4.127890 2.747566 4.144530 7.246054 8.001135 3.392004 4.993889 3.613595 3.721615 5.714713 4.349519 0.000000 2.761792 3.136085 5.652093 8.001127 9.017416 2.927969 6.203777 3.533988 4.929709 6.755298 5.327374 1.511182 0.000000 6.224967 4.532819 2.367064 5.431060 5.773586 4.300771 2.961144 4.522442 1.414553 3.530609 2.442769 2.434320 3.798793 0.000000 4.938359 4.023252 3.624833 5.953066 6.657743 3.243545 3.998495 3.840699 2.433015 4.376866 2.987978 1.394188 2.503753 1.389874 0.000000 1.832732 3.554144 6.281541 8.119113 9.395420 2.380095 6.360453 2.403756 5.592022 7.186535 6.150862 2.495975 1.534001 4.536524 3.357419 0.000000 7.869446 6.770992 3.115126 3.308495 3.495284 5.209267 1.222388 5.370138 1.372769 1.401101 2.298166 4.702067 5.880067 2.463229 3.486524 6.260870 0.000000 4.952263 1.761494 3.613375 7.962287 8.497784 4.553583 5.120166 4.147391 4.185181 6.251834 5.066132 1.401361 2.567142 2.771828 2.386674 3.273520 5.056974 0.000000 8.399515 7.946832 4.685992 3.001832 2.990923 5.666753 3.458224 6.630035 2.144838 1.395379 1.294574 5.477778 6.402879 3.473312 4.086863 7.059190 2.268963 6.194139 0.000000 6.769191 3.988783 1.350756 6.399081 6.498919 5.256910 3.242933 4.957549 2.441208 4.401596 3.603052 2.793808 4.301577 1.390334 2.390770 4.983037 3.154704 2.380940 4.561363 0.000000 6.246171 2.702597 2.354507 7.616846 7.855985 5.385715 4.390955 4.811650 3.714606 5.723459 4.789488 2.444850 3.846538 2.421592 2.782275 4.486732 4.445996 1.390645 5.836160 1.383007 0.000000 9.582117 9.183609 5.391739 1.373061 1.366551 6.574444 2.923741 6.991077 3.531526 1.420605 3.581524 6.948166 7.925549 4.833566 5.642941 8.178823 2.469782 7.471875 2.532429 5.614451 6.915295 0.000000 9.303778 9.234594 6.083050 3.248326 3.065737 6.562064 4.835585 7.805727 3.591738 2.542033 2.466565 6.676809 7.440900 4.855027 5.299254 8.140726 3.695769 7.503910 1.481387 5.975329 7.224752 3.114582 0.000000 2.733812 4.566027 6.069225 6.906472 8.369010 1.326945 5.444726 1.215337 5.028349 6.271691 5.632307 2.979250 2.567715 4.252631 3.258591 1.527230 5.421810 3.847481 6.318439 4.889714 4.742868 7.088826 7.399906 0.000000 4.457831 6.702864 6.709907 5.172310 6.993980 1.469992 5.086376 2.735728 4.800990 5.238743 5.055268 4.489734 4.317024 4.706124 3.978030 3.759471 4.873821 5.574253 5.292917 5.752839 6.148686 5.745494 6.087247 2.399703 0.000000 5.583711 6.776717 5.676087 3.806864 5.523408 2.467066 3.726099 3.292127 3.587951 3.756845 3.903460 4.401401 4.718659 3.821013 3.507682 4.486832 3.452009 5.367028 3.975841 4.920638 5.613419 4.253421 4.887207 3.170322 1.515841 0.000000 2.919527 2.802489 6.183421 9.043523 9.968673 3.934523 7.107854 4.384881 5.768259 7.696976 6.142755 2.161741 1.090290 4.552787 3.347535 2.142162 6.793231 2.793968 7.289076 4.850923 4.157803 8.914974 8.303058 3.484163 5.361435 5.808939 0.000000 2.908439 4.166780 6.097322 7.694070 8.772163 2.693076 6.399363 3.980701 4.893637 6.571408 5.011703 2.137704 1.089609 3.986689 2.601247 2.155030 5.898352 3.421173 6.043033 4.772790 4.574320 7.735671 6.913704 2.847299 4.035942 4.491704 1.767105 0.000000 4.790650 4.887673 4.494624 5.534578 6.444213 2.735814 4.327168 3.948748 2.638936 4.231197 2.758550 2.141881 2.683058 2.132189 1.081252 3.469715 3.639430 3.371655 3.746754 3.367013 3.863373 5.441244 4.774156 3.186165 3.372557 2.983961 3.623268 2.348496 0.000000 2.364072 2.975606 6.253895 8.706097 9.905713 3.269139 6.553337 2.490574 6.028986 7.690139 6.768460 2.807105 2.181650 4.858869 3.866132 1.086576 6.625300 3.103945 7.695239 5.012998 4.283961 8.665594 8.877996 2.118214 4.513271 5.144036 2.469690 3.066674 4.222406 0.000000 7.005521 2.851894 2.584744 8.416177 8.510987 6.360884 4.964724 5.541879 4.577068 6.487048 5.696666 3.430919 4.731457 3.395064 3.863888 5.281244 5.176769 2.167071 6.696562 2.137448 1.081755 7.618917 8.097740 5.603945 7.113015 6.569779 4.893702 5.539990 4.944934 4.900033 0.000000 9.769645 9.151906 5.246732 2.015815 2.018186 6.809437 2.533022 6.873603 3.864949 2.070857 4.260743 7.129284 8.169918 5.020896 5.921910 8.293044 2.569264 7.500382 3.402608 5.594793 6.845905 1.087537 4.168552 7.153549 5.959635 4.474644 9.158815 8.112207 5.867622 8.660913 7.448160 0.000000 9.350514 9.758402 6.798482 2.704705 3.050590 6.472698 5.122971 7.785952 4.191180 2.849045 3.196657 7.125534 7.760176 5.438067 5.755484 8.298701 4.088421 8.044061 2.127502 6.627438 7.851214 3.028744 1.092355 7.413706 5.791595 4.645294 8.686045 7.182103 5.108862 9.079527 8.760098 4.106262 0.000000 9.113190 9.157282 6.417474 4.228788 4.140972 6.583440 5.559908 8.040494 3.924164 3.411299 2.586211 6.572185 7.221003 5.002644 5.257191 8.060972 4.360437 7.479600 2.106300 6.171236 7.327331 4.161410 1.089183 7.480122 6.286964 5.262818 8.005158 6.592122 4.651880 8.860033 8.235719 5.195980 1.778989 0.000000 10.323109 9.936529 6.342451 3.587497 2.706428 7.581736 5.184640 8.695887 4.153919 2.878921 3.148755 7.486090 8.357959 5.482757 6.110133 9.091607 4.114461 8.190898 2.125388 6.451149 7.760244 3.215951 1.092441 8.357129 7.084631 5.808900 9.192264 7.882789 5.701118 9.777718 8.548492 4.231467 1.769295 1.779156 0.000000 4.731575 7.490934 7.540684 5.352269 7.255967 2.022540 5.887176 3.715093 5.388939 5.656129 5.377507 5.171126 4.822796 5.416004 4.612168 4.374669 5.522118 6.374972 5.527089 6.574460 7.011610 6.104958 6.076509 3.202582 1.088480 2.170640 5.819646 4.318716 3.812565 5.248037 8.015565 6.459780 5.661922 6.177755 7.115512 0.000000 4.606239 7.004668 7.202114 5.637790 7.541907 2.084673 5.435170 2.474629 5.549945 5.893943 5.963182 5.097157 4.888149 5.400651 4.746573 4.016502 5.448213 6.030100 6.140552 6.292301 6.591191 6.243471 6.978103 2.548058 1.089824 2.175374 5.887576 4.772899 4.297381 4.591178 7.472871 6.296987 6.628542 7.265854 7.932667 1.777491 0.000000 5.636225 6.132168 4.855290 4.054168 5.525518 2.745585 2.947284 2.829786 3.191434 3.622096 3.889069 3.977730 4.542498 3.256673 3.160661 4.275269 2.944588 4.714546 4.083433 4.150597 4.816290 4.193157 5.237023 2.985338 2.165476 1.091148 5.609785 4.560961 2.985648 4.736586 5.702202 4.200589 5.157483 5.686313 6.060851 3.077855 2.539193 0.000000 5.793154 6.779013 5.432438 3.609313 5.120561 2.747873 3.758561 4.000310 2.998053 3.251271 3.001064 4.181994 4.568246 3.394095 3.077712 4.686496 3.136947 5.252820 3.133782 4.667990 5.478946 3.976622 3.979970 3.616177 2.163943 1.091561 5.633781 4.177451 2.361858 5.447198 6.493451 4.431707 3.832531 4.243384 4.962738 2.491868 3.081216 1.777997 0.000000 6.505496 7.801693 6.296475 3.152412 5.113203 3.399227 3.904987 4.060764 4.162309 3.739258 4.396083 5.470608 5.807536 4.649928 4.519874 5.503929 3.711171 6.378559 4.140922 5.713894 6.509678 3.859508 4.880752 4.109818 2.134231 1.093499 6.897655 5.554688 3.990396 6.126427 7.421289 4.044692 4.437843 5.407978 5.729779 2.522614 2.486759 1.771463 1.769953 0.000000 C15H14Cl2F3N3O3 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 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6982,-2.2907,.5381;-4.0457,2.4989,-.1375;.8934,3.4186,-.6916;4.5391,-1.8476,-.703;5.8434,-.1417,-.2889;-1.6038,-2.4395,.0369;2.2746,.9538,-1.792;-2.1922,-1.5526,-1.9536;1.6796,1.0176,.4769;3.5886,.1236,-.0162;2.2075,.5181,1.6661;-2.029,.8516,.7392;-3.0533,-.1676,1.1816;.3184,1.3918,.3874;-.6745,.552,.878;-3.5077,-1.0122,-.0157;2.4751,.7363,-.6059;-2.3578,2.0508,.093;3.3454,-.0126,1.351;-.0588,2.578,-.232;-1.3886,2.9252,-.3866;4.6171,-.4794,-.7886;4.2869,-.645,2.304;-2.3656,-1.7009,-.7599;-.4642,-3.1512,-.5596;.7543,-2.2557,-.6644;-3.9316,.3133,1.6129;-2.6148,-.8199,1.9362;-.3838,-.3747,1.3532;-4.0481,-.4142,-.7444;-1.6477,3.8557,-.8737;4.5412,-.1765,-1.8303;4.5169,-1.6674,1.9956;3.834,-.6616,3.2944;5.2229,-.0831,2.3448;-.2989,-3.9825,.1234;-.7757,-3.5371,-1.5301;.5547,-1.3872,-1.2941;1.0786,-1.9154,.3208;1.571,-2.827,-1.1143; 0.2805245 0.1108477 0.0900503 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= 672 RedAO= T EigKep= 1.17D-06 NBF= 672 NBsUse= 670 1.00D-06 EigRej= 4.47D-07 NBFU= 670 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= 683 683 683 683 683 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2190.38482155782 -2190.38482155800 -0.000000000179 -2190.38482156 2 2.183520620457e+03 -1.083942827978e+04 3.627646888298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633396 LenY= 11323145494 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12383 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.93D-14 1.00D-09 XBig12= 2.71D+02 5.92D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.93D-14 1.00D-09 XBig12= 4.14D+01 1.19D+00. 120 vectors produced by pass 2 Test12= 5.93D-14 1.00D-09 XBig12= 3.55D-01 5.67D-02. 120 vectors produced by pass 3 Test12= 5.93D-14 1.00D-09 XBig12= 1.71D-03 2.91D-03. 120 vectors produced by pass 4 Test12= 5.93D-14 1.00D-09 XBig12= 6.53D-06 2.37D-04. 111 vectors produced by pass 5 Test12= 5.93D-14 1.00D-09 XBig12= 1.52D-08 9.53D-06. 61 vectors produced by pass 6 Test12= 5.93D-14 1.00D-09 XBig12= 2.58D-11 3.51D-07. 3 vectors produced by pass 7 Test12= 5.93D-14 1.00D-09 XBig12= 3.77D-14 1.76D-08. 1 vectors produced by pass 8 Test12= 5.93D-14 1.00D-09 XBig12= 3.18D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 776 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.485 -24.185 298.919 -1.933 -36.875 285.023 401.514 -19.220 317.366 -4.750 -44.357 309.893 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51196.200S 2023-03-16T23:43:24.000 -101.56862 -101.55487 -24.71500 -24.71289 -24.71185 -19.18457 -19.13539 -19.12526 -14.41206 -14.40031 -14.36505 -10.39332 -10.33497 -10.32728 -10.28653 -10.27671 -10.25969 -10.25822 -10.24615 -10.22958 -10.21388 -10.20465 -10.20247 -10.19723 -10.18269 -10.16005 -9.48334 -9.46928 -7.24787 -7.23826 -7.23778 -7.23385 -7.22411 -7.22388 -1.28751 -1.25253 -1.22515 -1.12794 -1.12175 -1.05266 -1.04200 -0.98126 -0.92036 -0.88930 -0.87820 -0.85131 -0.80897 -0.78441 -0.78069 -0.76162 -0.74600 -0.72729 -0.68892 -0.66920 -0.65351 -0.64657 -0.63984 -0.61613 -0.58708 -0.58410 -0.57632 -0.56636 -0.55858 -0.54719 -0.53437 -0.51805 -0.50817 -0.50117 -0.49616 -0.49091 -0.48506 -0.47582 -0.46353 -0.45962 -0.45764 -0.45634 -0.44632 -0.44469 -0.44285 -0.43761 -0.43182 -0.43064 -0.42215 -0.41482 -0.40279 -0.39725 -0.39480 -0.39110 -0.38846 -0.38112 -0.37845 -0.37393 -0.35910 -0.35460 -0.34667 -0.33797 -0.33367 -0.32834 -0.32533 -0.31382 -0.30852 -0.29826 -0.28195 -0.27077 -0.24805 -0.05156 -0.04628 -0.03114 -0.01551 -0.00459 0.00342 0.00913 0.01220 0.01514 0.02081 0.02227 0.02554 0.03251 0.03420 0.04318 0.04475 0.04983 0.05138 0.05310 0.05989 0.06374 0.06738 0.07003 0.07621 0.07864 0.08034 0.08314 0.08769 0.09063 0.09344 0.09730 0.10155 0.10459 0.10596 0.10848 0.11040 0.11299 0.11635 0.11688 0.11913 0.12386 0.12755 0.12957 0.13431 0.13702 0.14060 0.14275 0.14353 0.14888 0.14977 0.15570 0.15836 0.15869 0.16249 0.16579 0.17011 0.17211 0.17367 0.17723 0.18272 0.18345 0.18564 0.18750 0.19142 0.19383 0.19418 0.19935 0.20233 0.20510 0.20709 0.20880 0.20991 0.21620 0.21961 0.22228 0.22493 0.22835 0.22921 0.23152 0.23777 0.24064 0.24123 0.24568 0.24874 0.25286 0.25702 0.25927 0.26252 0.26438 0.26677 0.27081 0.27165 0.27262 0.27616 0.27752 0.28447 0.28608 0.28808 0.29038 0.29903 0.30123 0.30384 0.30773 0.30959 0.31362 0.31524 0.31951 0.32214 0.32770 0.33166 0.33311 0.33653 0.33839 0.34273 0.34357 0.34719 0.35362 0.35761 0.35896 0.36478 0.36654 0.36904 0.37141 0.37291 0.37431 0.37892 0.38965 0.39254 0.39552 0.40132 0.40409 0.40617 0.41873 0.42015 0.42658 0.42803 0.43576 0.44752 0.44958 0.45393 0.45878 0.45899 0.46141 0.46331 0.47217 0.47630 0.47848 0.48683 0.48804 0.49895 0.50209 0.50709 0.50858 0.51804 0.52857 0.53418 0.53916 0.54768 0.55538 0.56062 0.56821 0.57200 0.58031 0.58193 0.59151 0.59508 0.60095 0.60545 0.60895 0.61496 0.61854 0.62344 0.62987 0.63948 0.64091 0.64876 0.65409 0.65563 0.66717 0.67369 0.67526 0.68063 0.68436 0.69089 0.70036 0.70054 0.70386 0.70934 0.71552 0.72152 0.72388 0.74002 0.74328 0.74505 0.75066 0.75358 0.75835 0.76347 0.76751 0.77166 0.77879 0.78994 0.80391 0.80746 0.81657 0.83244 0.83916 0.84882 0.86170 0.86425 0.86838 0.87833 0.88513 0.88788 0.89243 0.90111 0.91280 0.91332 0.92390 0.92832 0.93780 0.94407 0.94888 0.95368 0.96049 0.96686 0.97065 0.97796 0.98309 0.98890 0.99302 0.99762 1.00650 1.01653 1.02803 1.03376 1.03844 1.04781 1.05626 1.06508 1.07557 1.08102 1.09741 1.10806 1.11192 1.12015 1.12765 1.14304 1.15160 1.15567 1.16111 1.16869 1.18283 1.18720 1.19864 1.21637 1.22564 1.23076 1.23945 1.24044 1.25823 1.26156 1.26873 1.27562 1.28459 1.28830 1.29723 1.31003 1.32450 1.33830 1.34367 1.35013 1.35579 1.36403 1.37594 1.38738 1.40476 1.41262 1.41705 1.41980 1.42764 1.42910 1.44326 1.45264 1.46283 1.47100 1.47743 1.49522 1.49632 1.50181 1.51259 1.52109 1.52406 1.52891 1.54718 1.55668 1.56169 1.56585 1.57443 1.57886 1.58622 1.59041 1.60020 1.60970 1.61158 1.61589 1.62430 1.63314 1.64329 1.64633 1.65039 1.66309 1.66822 1.67515 1.69013 1.69600 1.70107 1.70338 1.70941 1.71599 1.73485 1.74031 1.74619 1.75018 1.76935 1.78395 1.79058 1.79825 1.80784 1.81154 1.82035 1.83051 1.84868 1.85879 1.86779 1.87028 1.88860 1.89175 1.90014 1.90607 1.92140 1.92731 1.93947 1.95242 1.95973 1.96328 1.98584 2.00378 2.00938 2.01681 2.02611 2.03878 2.05467 2.05842 2.07659 2.08003 2.09556 2.10056 2.11389 2.13107 2.13796 2.14548 2.14692 2.16494 2.17039 2.17747 2.19860 2.20661 2.22214 2.23084 2.24577 2.27629 2.29250 2.29726 2.30580 2.31504 2.31689 2.34337 2.35602 2.36771 2.37926 2.38395 2.40205 2.41497 2.43724 2.46764 2.47697 2.48544 2.48741 2.49575 2.51274 2.52436 2.54043 2.54814 2.56001 2.56805 2.57932 2.58621 2.58779 2.60669 2.62204 2.63783 2.63991 2.64200 2.65710 2.66218 2.67099 2.67696 2.68805 2.69993 2.70657 2.71329 2.73023 2.74505 2.75494 2.76110 2.76961 2.78424 2.80087 2.81002 2.82573 2.83744 2.84549 2.85312 2.86431 2.87192 2.87553 2.88823 2.89865 2.90386 2.92062 2.92930 2.93538 2.94770 2.95272 2.98196 2.99994 3.01166 3.01630 3.02603 3.04492 3.06669 3.08984 3.11684 3.13403 3.15057 3.16380 3.17181 3.19114 3.20369 3.22192 3.23611 3.24252 3.27715 3.30932 3.32391 3.34275 3.35855 3.37223 3.38741 3.42092 3.44994 3.51463 3.52783 3.56712 3.57937 3.59282 3.63940 3.65944 3.67639 3.74655 3.75638 3.76151 3.78101 3.78878 3.79238 3.80530 3.81110 3.82412 3.83458 3.83660 3.84329 3.85677 3.86069 3.86354 3.88425 3.94366 3.96844 3.97052 3.99142 4.01010 4.04617 4.05586 4.05853 4.09832 4.10823 4.12360 4.13437 4.15938 4.18395 4.21638 4.22070 4.25241 4.31880 4.60916 4.65687 4.73486 4.84040 4.87402 4.88634 5.02650 5.08267 5.09830 5.11806 5.13530 5.21403 5.26989 5.37004 5.48702 5.61440 5.82184 5.87148 6.34004 6.34531 6.36497 6.37777 6.38749 6.47402 6.58041 6.69042 6.76012 9.78509 9.80739 23.51219 23.64364 23.76204 23.81514 23.86872 23.87825 23.88292 23.89616 23.91117 23.94745 23.98027 24.00616 24.03738 24.08448 24.15681 25.88761 25.96633 26.03404 26.21556 26.62492 26.74609 35.48885 35.53994 35.64565 49.90843 50.00017 50.04064 66.76203 66.80271 66.82383 215.78203 215.80776 1-A. Mulliken charges: 1 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 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.035926 0.386159 -0.163715 -0.133395 -0.108233 0.028929 -0.429244 -0.321012 0.314555 -0.162604 -0.153002 0.190492 -0.998066 -0.179151 -0.307110 0.297363 -0.085614 0.169690 0.392662 -0.306931 0.066223 0.282897 -0.760051 -0.358967 -0.385259 -0.225711 0.216448 0.225058 0.193838 0.275297 0.198837 0.267080 0.209372 0.198256 0.213169 0.196943 0.196923 0.177576 0.168321 0.176054 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C 0.035926 0.386159 -0.163715 -0.133395 -0.108233 0.028929 -0.429244 -0.321012 0.314555 -0.162604 -0.153002 0.190492 -0.556560 -0.179151 -0.113273 0.572660 -0.085614 0.169690 0.392662 -0.306931 0.265060 0.549976 -0.139254 -0.358967 0.008606 0.296239 -0.00000 1.56018337e+00 -7.99186661e-01 2.10512086e+00 3.93484672e+02 -2.41854456e+01 2.98918975e+02 -1.93272873e+00 -3.68754939e+01 2.85023085e+02 -10.1254 -6.2858 -0.0009 -0.0006 0.0015 5.5485 21.0301 28.5631 37.5372 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7936 28.5187 36.6484 44.5017 49.3879 58.7636 67.9307 71.2976 93.6604 102.7907 115.9211 124.1819 155.8044 162.2529 173.6908 180.1366 189.2895 199.4176 211.9216 222.9530 253.1611 265.6237 274.6898 297.6459 311.8996 331.8397 355.2481 381.1637 387.2834 419.1059 437.1814 476.9225 482.6705 491.7254 504.6688 537.6512 563.2139 582.5874 616.6324 623.8773 659.5315 670.2708 686.9305 699.3011 723.9451 747.2993 759.6577 785.9509 800.6453 813.5968 839.9682 846.7829 862.7119 875.9205 888.2049 931.3411 973.4167 984.6271 995.8672 1022.5186 1029.2904 1054.7584 1061.5191 1069.4411 1095.2300 1110.9317 1163.3669 1175.5055 1179.8116 1194.8533 1207.9446 1244.5830 1248.0008 1280.6942 1283.8412 1289.9497 1325.0802 1331.7234 1345.2374 1360.5415 1365.1401 1374.9252 1383.6565 1398.9295 1415.2531 1416.4527 1446.7260 1453.0910 1457.5618 1470.8690 1472.1691 1485.6596 1489.8085 1504.6589 1522.3875 1620.3247 1645.6290 1650.4942 1706.8188 1716.0509 3041.9420 3050.0251 3081.4841 3087.6768 3109.9372 3111.5643 3119.1728 3131.0773 3146.9035 3149.5092 3150.6173 3174.6274 3214.9077 3216.4604 7.9613 8.8204 7.1359 8.0282 12.5502 8.3852 7.7841 7.3418 8.3143 3.6489 4.7292 6.7322 1.7733 3.5575 5.6731 3.0325 6.4527 6.9177 7.7460 7.3794 3.3846 3.7226 2.9602 4.0900 5.7818 2.8469 2.9519 5.7966 5.8581 9.1684 3.4501 3.6495 11.4321 7.0913 5.0243 6.0549 10.3670 4.7803 3.9199 4.6298 7.1786 7.3740 6.9099 7.9800 4.3201 9.2019 6.6264 5.7331 1.7253 5.3482 3.3643 7.0744 2.5932 1.5590 2.4712 1.5004 4.3558 2.3450 8.2564 3.1934 1.9354 3.7104 1.6162 3.4998 5.0698 2.0194 7.0030 3.3259 2.1458 1.7085 1.8692 5.6922 1.6951 1.4205 1.7841 2.6718 1.2450 3.0372 1.4922 1.7462 1.1512 2.4839 3.4267 1.2777 1.3235 1.3494 1.2834 4.6808 1.0864 1.0422 1.5622 1.0783 1.1143 1.0876 3.3074 9.6706 7.1390 8.3740 10.2351 12.2189 1.0355 1.0365 1.0601 1.0620 1.0974 1.1018 1.1043 1.1032 1.1029 1.1098 1.0910 1.0916 1.0933 1.0927 0.0020 0.0042 0.0056 0.0094 0.0180 0.0171 0.0212 0.0220 0.0430 0.0227 0.0374 0.0612 0.0254 0.0552 0.1008 0.0580 0.1362 0.1621 0.2050 0.2161 0.1278 0.1547 0.1316 0.2135 0.3314 0.1847 0.2195 0.4962 0.5177 0.9488 0.3885 0.4891 1.5692 1.0102 0.7539 1.0312 1.9375 0.9559 0.8782 1.0617 1.8398 1.9519 1.9211 2.2992 1.3340 3.0277 2.2530 2.0865 0.6516 2.0858 1.3985 2.9887 1.1372 0.7048 1.1487 0.7668 2.4317 1.3395 4.8244 1.9672 1.2081 2.4321 1.0730 2.3584 3.5830 1.4684 5.5843 2.7077 1.7598 1.4372 1.6069 5.1949 1.5555 1.3727 1.7326 2.6194 1.2880 3.1736 1.5910 1.9045 1.2641 2.7665 3.8653 1.4733 1.5619 1.5951 1.5827 5.8231 1.3599 1.3285 1.9948 1.4023 1.4571 1.4507 4.5164 14.9592 11.3907 13.4404 17.5677 21.2003 5.6458 5.6808 5.9309 5.9652 6.2535 6.2849 6.3303 6.3720 6.4350 6.4861 6.3808 6.4821 6.6577 6.6602 0.2530 0.4741 0.2692 3.9520 0.4269 4.5637 1.2921 5.7040 0.0422 2.3041 0.7495 0.7369 1.3604 2.6554 4.5053 0.4172 17.0949 1.0663 1.1636 2.4600 3.7507 12.6453 3.9248 4.7113 5.1184 7.9584 5.9565 3.7516 10.2476 13.9069 5.7230 20.8061 6.5666 47.2976 28.2223 34.8779 4.6461 14.9195 7.0676 29.1095 7.8757 50.9063 52.1344 4.1757 8.6790 27.9345 34.3137 20.6357 16.1130 182.4611 64.3175 31.0567 14.7870 32.7328 6.5854 50.8164 177.8289 18.8667 440.2100 160.8243 134.5842 45.9709 28.3114 46.2440 161.6993 35.9369 29.3216 33.2530 133.7211 15.1424 43.5925 66.3273 194.8150 110.1450 165.8821 85.4347 53.9279 2.6603 22.8973 5.4957 22.4216 249.7752 321.8435 21.7459 15.2384 43.1250 61.5777 45.5124 25.6851 12.2667 55.2150 8.3083 20.7044 34.1257 376.2395 124.4354 85.1258 117.4362 559.8406 1273.2933 14.6766 4.4171 9.3666 21.5272 45.7493 2.2759 7.9205 2.8020 3.7959 30.3268 1.9750 1.2762 11.1263 0.7853 -0.05 -0.00 0.15 0.02 -0.03 -0.03 0.03 -0.11 -0.08 0.21 0.07 0.03 0.08 0.15 0.11 -0.10 0.01 -0.11 0.06 -0.06 0.01 -0.21 0.12 -0.03 0.01 -0.08 -0.01 0.06 0.00 0.04 0.00 -0.05 0.01 0.01 -0.03 0.01 -0.01 -0.00 0.05 0.01 -0.08 -0.02 0.00 -0.05 0.01 -0.10 0.01 0.08 0.04 -0.05 0.01 0.02 -0.05 -0.03 0.03 -0.00 0.03 0.02 -0.09 -0.05 0.03 -0.08 -0.06 0.12 0.08 0.06 0.04 0.05 0.06 -0.14 0.05 -0.03 -0.11 0.07 -0.21 -0.13 0.09 -0.18 0.03 0.02 0.10 0.01 -0.02 0.03 -0.01 -0.04 0.04 -0.16 0.02 0.13 0.04 -0.09 -0.08 0.14 0.10 0.07 0.10 0.06 0.07 0.02 0.03 0.05 0.01 0.09 0.08 -0.08 0.01 -0.28 -0.14 0.14 -0.23 -0.17 0.14 -0.10 -0.09 0.01 -0.17 -0.14 0.14 -0.27 -0.14 0.10 -0.14 0.02 0.08 0.06 0.04 -0.05 0.05 0.24 0.11 -0.05 0.05 0.25 -0.04 -0.08 -0.04 0.09 -0.03 -0.06 -0.03 0.01 -0.17 0.01 -0.02 -0.10 -0.02 0.02 -0.00 -0.03 0.02 -0.06 -0.02 -0.02 -0.01 -0.01 -0.05 0.00 -0.04 -0.01 -0.07 -0.00 -0.03 -0.05 -0.02 -0.02 0.02 -0.07 -0.01 -0.05 -0.03 0.01 0.02 0.03 0.04 -0.01 -0.03 0.02 -0.04 0.03 0.03 0.01 0.06 0.09 0.12 -0.04 0.08 0.05 -0.04 -0.03 -0.07 0.02 -0.09 -0.13 0.18 -0.05 -0.19 0.16 -0.06 0.02 -0.07 -0.09 -0.01 -0.03 -0.05 -0.07 -0.05 0.06 0.05 -0.11 0.05 0.03 0.09 0.05 0.12 -0.04 0.14 0.06 -0.03 0.09 0.03 -0.03 0.05 0.10 -0.05 -0.15 -0.09 0.25 -0.07 -0.19 0.20 0.01 -0.23 0.09 -0.06 -0.14 0.14 -0.06 -0.26 0.23 -0.01 0.01 -0.11 -0.01 0.00 0.13 -0.02 -0.03 -0.04 -0.02 -0.11 0.26 -0.01 -0.01 -0.13 0.01 0.01 -0.07 -0.09 -0.21 -0.03 0.00 0.05 -0.05 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.07 0.15 0.02 0.01 -0.02 0.04 0.01 -0.04 0.01 -0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 0.02 -0.03 -0.04 -0.09 -0.02 -0.00 -0.01 0.07 0.07 0.14 0.02 -0.01 -0.02 0.00 -0.02 -0.01 0.04 -0.05 -0.12 0.02 0.14 0.28 0.05 0.01 0.03 -0.05 0.00 0.02 -0.08 -0.00 0.03 -0.09 0.01 -0.06 0.03 0.02 -0.07 -0.02 0.02 -0.02 0.01 0.03 0.06 -0.01 -0.03 -0.01 0.05 -0.13 -0.29 -0.02 0.15 0.25 0.16 0.20 0.39 0.08 0.13 0.31 -0.08 0.01 0.02 -0.08 -0.01 0.02 -0.08 -0.01 0.02 -0.09 0.00 0.03 -0.09 -0.00 0.03 -0.09 0.07 -0.05 -0.01 -0.02 0.03 0.01 -0.02 -0.08 -0.10 0.08 -0.00 0.01 -0.02 0.09 -0.03 -0.07 -0.09 -0.04 -0.04 -0.05 -0.02 0.29 0.44 0.10 -0.04 -0.05 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 -0.02 -0.04 0.03 0.04 -0.04 0.03 0.03 -0.03 -0.03 -0.02 -0.04 0.01 0.03 0.01 0.01 0.02 -0.04 -0.05 -0.02 -0.03 0.01 0.00 -0.04 -0.05 -0.02 -0.02 -0.04 -0.05 -0.02 -0.02 -0.04 -0.01 -0.00 -0.02 -0.04 -0.05 -0.02 0.09 0.13 0.03 -0.03 -0.03 -0.04 0.02 -0.06 0.24 -0.06 0.02 0.00 -0.05 0.04 0.05 -0.05 0.02 0.06 -0.01 -0.00 0.02 -0.01 -0.03 -0.07 -0.03 -0.02 -0.02 -0.04 -0.05 -0.01 -0.04 -0.04 -0.02 -0.04 -0.05 -0.02 -0.13 -0.16 -0.18 0.05 0.16 -0.15 0.13 0.03 0.32 -0.10 -0.20 0.32 0.06 -0.03 0.27 0.03 -0.01 -0.03 -0.05 0.12 0.34 -0.09 -0.02 -0.26 -0.00 0.01 -0.05 0.04 -0.11 0.32 0.05 0.00 0.00 0.17 0.00 -0.10 0.01 -0.07 -0.02 -0.01 0.01 -0.15 0.03 0.01 0.01 -0.11 0.01 -0.10 0.00 0.00 -0.02 0.04 -0.02 -0.00 -0.02 -0.01 -0.19 0.01 -0.01 -0.14 0.04 -0.01 -0.01 0.07 0.01 -0.08 -0.04 0.04 0.06 -0.09 0.01 -0.01 -0.05 -0.01 -0.17 -0.07 0.02 -0.03 0.10 0.02 0.10 -0.18 -0.00 0.07 0.04 -0.03 -0.01 0.03 -0.03 0.00 0.04 -0.06 -0.05 0.03 -0.05 0.02 0.07 -0.02 -0.02 0.04 -0.01 -0.16 0.06 0.00 -0.01 -0.09 0.03 0.01 0.27 0.12 0.12 -0.14 0.00 0.08 -0.29 -0.03 0.02 -0.19 -0.00 0.19 0.03 -0.01 0.03 0.00 -0.06 0.02 0.05 -0.08 -0.08 0.07 -0.03 -0.07 0.03 -0.09 -0.05 0.09 -0.08 0.07 -0.00 0.12 0.02 0.01 0.06 0.04 0.20 -0.08 0.27 -0.05 0.22 -0.15 0.08 0.06 0.01 0.01 0.01 -0.02 -0.04 -0.11 -0.02 -0.03 -0.00 -0.03 -0.08 -0.13 -0.02 -0.08 -0.06 -0.03 -0.03 0.04 -0.06 -0.02 0.04 -0.05 -0.02 0.02 -0.04 -0.03 0.02 -0.07 0.01 -0.03 -0.01 -0.03 -0.04 -0.02 -0.01 0.07 -0.01 -0.10 -0.12 -0.02 -0.00 0.05 0.01 0.00 0.08 0.02 -0.04 -0.09 0.01 -0.16 -0.20 -0.02 0.02 -0.03 -0.01 0.07 0.04 0.00 0.04 0.05 -0.11 -0.04 0.04 -0.08 -0.02 0.08 -0.01 -0.04 0.00 -0.10 -0.03 -0.09 -0.03 0.01 0.10 0.06 -0.18 -0.28 -0.03 -0.27 -0.24 0.00 -0.15 -0.13 -0.01 -0.10 -0.31 -0.04 0.11 0.09 0.05 0.03 -0.03 0.04 -0.01 0.02 -0.14 0.09 0.10 -0.14 0.03 0.05 -0.12 0.07 -0.12 0.15 0.03 0.16 -0.03 0.06 0.10 0.20 -0.06 0.01 -0.04 0.01 -0.07 0.07 -0.07 -0.14 -0.07 -0.02 -0.07 -0.03 0.02 0.02 -0.02 -0.02 -0.03 -0.04 0.01 0.04 -0.00 -0.00 0.04 -0.02 -0.04 0.01 -0.13 -0.05 0.03 -0.12 -0.02 -0.01 -0.04 -0.04 -0.03 -0.15 -0.04 -0.09 -0.04 -0.01 -0.03 -0.02 0.01 0.08 -0.03 0.02 0.08 0.00 0.03 0.07 0.08 0.04 0.11 0.08 0.01 0.01 0.01 0.06 0.18 0.03 -0.03 -0.07 -0.04 -0.08 -0.14 -0.08 -0.04 -0.18 -0.01 -0.06 0.05 -0.16 -0.05 0.09 -0.06 -0.07 -0.08 -0.22 -0.12 -0.18 -0.06 0.07 0.17 0.17 0.07 0.05 0.02 0.15 0.19 0.06 0.05 0.17 0.02 0.01 0.26 0.02 -0.12 -0.18 -0.12 -0.07 -0.08 -0.10 0.02 -0.16 -0.00 -0.08 -0.19 0.01 -0.04 -0.20 0.03 -0.07 0.09 0.04 -0.01 -0.12 0.04 -0.05 0.13 0.01 -0.01 -0.03 0.21 0.04 0.01 -0.10 -0.11 -0.16 -0.08 0.15 0.20 -0.01 -0.02 0.04 -0.02 0.06 0.12 -0.03 0.05 0.05 -0.00 0.01 0.05 -0.03 0.08 -0.04 -0.03 0.11 -0.05 0.00 0.05 0.07 -0.05 0.09 0.01 -0.06 0.00 -0.00 0.01 0.09 0.13 -0.01 0.02 -0.04 -0.01 -0.00 0.01 -0.01 -0.01 0.07 -0.02 -0.02 0.01 -0.00 0.00 -0.04 0.02 -0.06 -0.07 -0.01 -0.05 -0.05 -0.04 -0.11 -0.15 -0.09 -0.06 -0.19 0.11 0.15 -0.06 0.09 0.16 -0.09 -0.06 0.13 0.02 -0.08 0.02 0.04 0.03 -0.07 0.01 0.02 -0.05 -0.17 -0.02 -0.14 -0.09 -0.01 -0.07 -0.03 -0.01 -0.01 -0.14 -0.01 -0.20 -0.24 -0.19 -0.06 -0.01 -0.16 0.04 -0.12 0.17 -0.13 -0.28 0.17 -0.04 -0.18 0.14 -0.01 -0.09 -0.01 0.02 0.12 0.04 0.05 -0.16 -0.05 -0.15 0.04 0.15 0.08 -0.06 -0.18 -0.01 0.07 -0.01 0.12 0.22 0.04 -0.09 -0.04 -0.03 -0.03 -0.12 0.01 0.12 0.18 0.03 -0.03 -0.16 -0.01 -0.06 -0.03 -0.03 -0.10 0.00 -0.04 -0.03 -0.12 -0.02 -0.07 -0.08 -0.02 -0.08 -0.03 -0.03 0.07 0.11 0.03 -0.01 -0.01 -0.03 0.04 0.01 -0.00 0.01 -0.12 -0.05 0.03 -0.06 -0.05 -0.01 0.02 -0.01 0.09 0.04 -0.02 -0.06 -0.00 -0.02 0.03 0.10 0.03 0.05 0.10 0.21 -0.10 0.03 -0.08 -0.13 0.02 -0.01 -0.11 -0.07 0.01 -0.11 -0.07 -0.03 0.07 -0.05 -0.05 -0.08 -0.08 -0.04 0.21 0.09 -0.08 0.07 -0.08 -0.03 0.03 0.14 0.03 -0.04 0.04 -0.04 0.11 0.19 -0.03 0.08 0.19 0.32 0.01 -0.05 0.27 0.06 0.15 0.16 0.00 -0.01 0.02 -0.00 -0.02 0.02 -0.01 0.05 0.02 0.06 -0.03 -0.06 -0.02 -0.00 0.05 0.01 0.05 -0.07 -0.03 -0.09 -0.02 -0.14 -0.06 -0.09 0.02 0.03 -0.01 -0.03 -0.07 -0.02 0.02 0.05 -0.00 0.02 -0.01 -0.02 0.03 -0.02 -0.02 0.01 0.03 -0.00 0.02 0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.05 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.03 0.01 -0.00 0.02 0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.05 -0.00 -0.07 0.04 0.10 -0.05 0.09 0.07 0.30 0.04 -0.03 0.02 0.05 -0.04 -0.05 0.03 0.01 -0.02 -0.05 0.01 0.01 -0.02 0.02 0.04 0.03 0.01 0.00 -0.06 -0.02 0.03 0.00 0.04 0.01 0.01 -0.04 -0.03 -0.09 -0.04 -0.18 0.17 0.29 -0.16 0.18 0.21 0.45 -0.02 -0.13 0.41 0.13 0.15 0.28 -0.10 0.03 0.01 -0.02 -0.03 -0.01 -0.01 0.06 0.12 0.04 -0.04 0.03 0.04 -0.04 0.04 -0.04 -0.11 0.06 0.07 -0.00 -0.07 0.13 0.04 0.08 -0.00 -0.04 -0.09 0.03 -0.01 -0.04 -0.01 -0.02 -0.07 -0.01 -0.04 -0.05 -0.01 -0.02 -0.03 -0.01 -0.04 -0.07 -0.01 -0.05 -0.09 -0.02 -0.05 -0.00 0.03 -0.02 -0.07 -0.01 -0.01 -0.00 0.00 -0.00 -0.05 -0.01 0.01 0.03 -0.01 0.02 0.05 0.05 -0.04 0.00 -0.00 0.03 -0.02 0.01 -0.06 0.05 0.09 0.08 0.06 -0.07 0.30 0.01 -0.01 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 -0.06 -0.11 0.02 -0.05 -0.04 -0.02 0.05 0.12 0.09 -0.06 -0.01 0.05 0.04 -0.01 -0.03 0.02 -0.03 -0.02 0.07 0.00 0.25 0.12 0.07 0.14 0.01 0.07 -0.30 0.35 0.17 0.02 0.20 0.02 -0.05 0.49 -0.19 0.04 -0.02 -0.04 -0.04 -0.11 -0.07 -0.04 0.06 0.15 0.03 -0.03 0.08 0.05 -0.05 0.06 0.07 0.27 0.06 0.09 0.02 -0.10 -0.08 0.09 0.02 -0.03 -0.09 -0.12 0.04 0.02 -0.06 -0.04 -0.08 -0.11 -0.02 0.00 0.05 -0.04 0.03 0.08 -0.03 -0.06 -0.07 -0.02 -0.05 -0.05 -0.04 0.08 0.06 0.03 -0.02 -0.10 -0.03 -0.01 0.05 -0.00 -0.01 -0.07 -0.03 0.01 0.06 -0.04 0.02 0.09 0.07 -0.04 0.01 0.01 0.07 -0.03 -0.01 0.16 0.03 -0.07 0.06 0.07 0.09 -0.17 -0.01 -0.02 0.05 0.10 -0.03 0.01 0.07 -0.02 -0.07 -0.09 -0.06 0.10 0.09 -0.04 0.05 0.14 0.13 -0.09 -0.01 0.16 0.10 -0.05 -0.06 -0.02 -0.07 -0.07 0.18 0.05 -0.19 0.07 0.12 -0.15 0.06 0.10 0.27 -0.22 -0.13 0.12 -0.09 -0.04 0.00 -0.38 0.10 -0.01 0.07 0.03 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.00 -0.03 0.01 -0.01 0.06 -0.04 -0.03 -0.00 0.03 0.01 0.01 -0.03 -0.00 -0.02 -0.03 0.00 -0.03 -0.03 0.00 -0.04 -0.06 -0.00 -0.01 0.02 0.02 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.01 0.01 0.04 -0.00 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.03 -0.04 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.02 -0.00 0.02 0.07 0.02 0.04 -0.03 0.00 0.06 -0.02 -0.07 0.06 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.01 0.01 0.07 0.00 -0.01 -0.00 0.01 0.01 -0.03 -0.02 -0.00 0.50 0.24 -0.19 -0.18 -0.36 -0.07 -0.22 0.44 0.36 0.05 -0.06 -0.12 0.06 0.05 -0.10 0.08 0.01 0.02 0.03 -0.05 0.02 0.07 -0.00 -0.01 -0.05 0.10 0.05 -0.01 0.01 -0.03 0.01 -0.05 0.03 -0.08 0.07 0.07 0.03 0.00 0.04 0.10 -0.04 -0.04 -0.08 -0.09 -0.03 0.01 -0.02 0.01 -0.04 -0.06 -0.03 0.04 0.13 -0.01 -0.03 -0.04 -0.03 -0.02 0.01 0.03 -0.01 0.00 0.02 -0.03 -0.04 -0.01 -0.03 -0.03 0.00 0.05 -0.02 0.02 -0.03 -0.01 -0.03 -0.01 0.01 0.03 0.01 0.04 -0.02 -0.01 -0.02 0.02 -0.00 0.01 0.04 0.02 0.06 0.02 -0.04 -0.07 -0.06 0.05 -0.04 0.01 0.10 -0.01 -0.11 0.13 -0.04 -0.02 -0.03 -0.01 -0.02 -0.02 0.03 0.04 -0.04 -0.04 -0.02 0.09 -0.01 -0.01 0.01 0.01 0.04 0.06 0.03 0.01 -0.45 -0.22 0.10 0.12 0.27 0.02 0.17 -0.40 -0.33 0.07 -0.09 -0.20 0.09 0.10 -0.15 0.18 -0.01 0.01 0.09 -0.10 0.01 0.13 -0.05 -0.01 0.08 -0.06 -0.07 0.02 0.02 -0.06 0.00 -0.02 -0.09 -0.02 0.01 0.15 0.00 -0.01 0.17 -0.08 -0.10 -0.01 -0.11 0.00 -0.06 -0.06 -0.08 -0.01 0.00 0.01 -0.02 0.01 0.08 -0.10 0.03 -0.04 -0.06 0.00 0.06 0.11 0.02 0.01 0.06 0.01 0.05 0.06 0.01 0.08 0.13 0.04 0.03 0.03 -0.04 0.03 -0.07 0.01 0.06 0.10 0.03 -0.00 -0.11 0.01 0.04 0.04 0.01 0.06 0.10 0.05 0.00 0.03 0.07 -0.08 -0.19 -0.02 -0.03 0.01 -0.06 -0.05 -0.01 -0.13 0.06 0.04 -0.00 -0.03 0.06 0.02 0.00 0.05 0.01 0.09 0.14 0.03 0.04 0.04 0.01 0.04 0.07 0.19 -0.08 -0.01 0.25 0.03 -0.42 0.00 -0.39 -0.23 -0.03 0.06 0.00 -0.02 -0.06 -0.04 -0.02 -0.03 -0.03 -0.22 0.09 0.12 -0.15 0.00 0.07 -0.08 0.17 -0.02 -0.00 -0.00 -0.03 -0.01 0.04 -0.05 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 -0.04 -0.02 0.03 0.02 -0.06 -0.01 0.10 0.17 0.00 -0.03 -0.04 0.02 -0.02 -0.04 -0.01 -0.05 -0.11 -0.02 -0.00 -0.00 -0.01 -0.03 0.03 0.07 -0.02 0.01 0.05 -0.02 -0.00 0.02 -0.03 0.03 0.06 0.03 -0.00 0.04 0.01 0.01 -0.01 -0.03 0.03 0.05 -0.01 -0.02 -0.01 -0.02 -0.00 0.02 -0.01 0.02 0.05 -0.01 -0.06 -0.01 0.06 0.12 0.02 0.01 -0.03 0.03 0.02 -0.03 -0.07 0.01 -0.01 -0.00 -0.04 -0.01 0.02 -0.02 0.03 0.07 -0.03 0.03 0.06 0.05 0.00 0.03 -0.01 0.01 0.04 0.00 -0.04 -0.00 -0.22 -0.04 0.34 0.28 0.58 0.12 0.19 -0.06 -0.40 0.02 -0.08 -0.13 0.01 0.05 -0.10 0.00 0.02 0.04 -0.02 -0.06 0.02 0.03 0.03 -0.02 -0.06 0.03 0.07 0.01 0.01 0.08 0.02 -0.01 0.06 0.03 -0.05 0.09 -0.11 0.02 0.21 0.03 0.08 -0.01 -0.13 0.18 0.03 0.06 0.06 -0.02 0.01 0.05 0.06 -0.10 -0.07 -0.09 0.07 0.01 0.02 0.01 -0.06 -0.10 -0.02 -0.02 -0.08 0.00 -0.01 0.04 0.00 -0.05 -0.03 -0.05 -0.04 -0.06 -0.06 0.05 -0.01 0.01 -0.08 -0.13 0.03 -0.03 -0.08 0.01 -0.05 -0.04 0.01 -0.10 -0.16 -0.02 -0.05 0.02 0.18 -0.00 -0.21 0.01 0.02 -0.04 0.03 0.03 0.04 0.08 -0.04 -0.03 0.00 0.01 -0.08 -0.03 -0.03 -0.07 -0.00 -0.03 0.00 -0.06 -0.06 -0.06 0.01 -0.11 -0.19 0.12 -0.09 -0.00 0.16 0.00 -0.24 0.34 -0.01 -0.14 0.17 0.03 -0.37 0.01 0.07 0.10 0.03 -0.03 0.07 0.16 -0.11 -0.16 0.06 0.08 -0.06 0.06 -0.15 0.09 0.14 0.12 0.13 -0.08 -0.12 0.03 -0.01 -0.07 -0.06 0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.10 0.03 -0.08 0.03 0.03 0.02 0.11 -0.04 -0.17 -0.04 -0.10 0.00 0.01 -0.00 0.01 -0.03 -0.11 0.00 -0.02 0.05 -0.00 -0.02 0.03 -0.16 -0.02 -0.01 0.03 -0.04 0.02 0.04 0.01 0.06 -0.20 -0.00 -0.02 0.01 -0.03 0.07 0.07 0.00 -0.04 0.01 -0.02 0.00 0.05 -0.02 0.08 0.11 0.01 -0.00 0.00 0.06 0.03 0.00 0.01 0.02 -0.18 -0.03 -0.01 0.14 -0.09 0.06 0.02 -0.05 -0.03 -0.17 -0.06 -0.03 -0.19 -0.07 0.00 0.03 -0.04 0.02 -0.20 0.01 0.09 0.13 0.01 0.01 0.01 -0.06 -0.03 0.14 0.17 0.23 0.06 0.11 -0.03 -0.20 -0.01 0.15 0.32 0.05 -0.23 0.20 -0.13 -0.05 -0.12 -0.14 0.23 -0.02 -0.03 0.05 0.14 0.11 0.03 -0.04 0.12 -0.09 0.06 0.22 -0.11 0.15 -0.10 0.04 0.01 -0.15 0.10 0.04 -0.04 -0.03 0.02 -0.05 0.08 -0.06 -0.03 -0.04 0.00 -0.07 -0.03 -0.07 -0.11 0.01 -0.04 -0.13 -0.00 -0.07 0.07 -0.02 0.02 0.07 0.02 0.06 -0.02 -0.06 -0.06 0.04 -0.07 -0.01 0.06 0.07 0.03 -0.07 0.02 -0.07 0.12 -0.04 -0.04 -0.12 0.02 -0.04 0.08 -0.05 -0.05 0.10 -0.03 -0.10 -0.11 0.04 -0.01 -0.17 0.13 0.07 0.00 0.02 0.01 -0.05 -0.01 0.01 -0.09 0.04 0.04 0.09 0.01 0.09 0.09 -0.01 0.03 0.06 -0.05 -0.00 0.07 0.11 0.06 0.07 -0.04 -0.09 -0.08 0.02 -0.02 -0.22 0.06 0.28 -0.19 0.36 0.07 -0.14 0.09 -0.02 -0.03 -0.03 -0.01 -0.04 0.00 -0.00 -0.20 0.14 0.20 -0.01 -0.10 0.06 -0.10 0.16 -0.14 -0.15 -0.07 0.05 0.12 -0.03 -0.05 0.08 -0.16 -0.18 -0.02 -0.00 -0.00 -0.07 0.04 0.02 0.01 0.06 -0.01 0.01 0.07 -0.04 0.05 0.08 -0.02 0.01 0.08 -0.03 -0.05 -0.02 -0.03 0.01 0.13 -0.03 0.04 -0.07 0.00 -0.02 -0.08 -0.08 0.01 0.01 0.02 0.04 -0.06 -0.00 -0.10 -0.10 -0.05 -0.01 0.04 -0.04 0.08 0.04 0.18 -0.03 0.05 -0.02 0.04 0.03 0.09 0.06 0.13 0.30 -0.05 -0.00 -0.01 -0.11 0.02 0.03 -0.03 -0.01 -0.04 0.04 0.04 0.07 0.09 -0.02 -0.02 0.01 -0.06 -0.05 -0.03 -0.11 -0.09 0.07 -0.08 -0.08 -0.13 -0.12 -0.04 0.03 0.16 0.38 -0.03 -0.01 -0.02 -0.06 0.04 -0.00 -0.23 -0.05 -0.02 -0.13 0.03 0.18 0.03 0.11 0.15 0.06 -0.05 0.10 0.18 -0.13 -0.20 0.07 0.13 -0.07 0.07 -0.17 0.13 0.02 0.03 0.02 -0.01 0.08 -0.02 -0.02 -0.06 0.12 0.04 -0.02 -0.01 0.02 -0.02 -0.01 -0.03 -0.04 -0.07 0.05 0.02 -0.06 -0.01 0.01 -0.06 0.01 0.05 -0.04 0.01 0.00 -0.04 0.05 0.14 -0.04 -0.03 -0.01 0.10 -0.02 -0.04 0.04 -0.02 -0.05 0.04 -0.02 -0.00 0.14 0.02 0.00 -0.01 0.01 0.02 -0.05 -0.03 -0.06 0.00 0.02 0.08 -0.03 -0.04 -0.08 0.01 -0.03 -0.10 -0.06 0.02 -0.02 -0.02 -0.11 -0.02 0.03 0.00 -0.01 -0.06 0.04 -0.02 0.04 0.00 0.02 0.01 -0.04 -0.07 0.02 -0.03 -0.07 0.02 -0.03 0.03 0.22 0.01 0.02 0.01 -0.02 -0.12 -0.09 0.04 -0.03 -0.02 -0.09 0.01 -0.04 -0.27 -0.11 -0.04 -0.10 -0.05 0.24 0.05 0.06 0.13 0.10 -0.14 0.06 0.10 -0.19 -0.32 -0.24 0.35 -0.03 0.14 -0.09 0.39 0.03 0.01 -0.01 -0.09 -0.05 0.02 0.10 -0.15 0.04 0.04 -0.03 -0.01 0.01 -0.02 -0.00 0.03 0.01 0.05 0.04 0.03 -0.00 0.02 -0.05 0.04 0.02 0.07 0.01 0.00 -0.02 -0.01 0.09 0.18 0.02 -0.04 0.04 -0.04 -0.10 0.10 -0.05 -0.02 -0.03 0.01 -0.05 -0.03 -0.03 -0.01 0.02 -0.03 0.02 0.03 -0.00 -0.03 0.06 -0.01 0.05 0.09 0.01 -0.01 -0.03 0.02 -0.00 0.05 0.01 0.01 -0.03 -0.00 -0.02 -0.06 -0.03 0.02 0.00 0.05 -0.04 0.00 -0.08 -0.01 -0.03 -0.01 -0.13 0.15 -0.17 -0.19 0.15 0.04 -0.09 -0.06 -0.05 0.01 -0.04 -0.09 0.04 0.06 0.01 0.01 -0.03 -0.00 -0.01 -0.01 -0.20 -0.10 -0.25 -0.07 -0.01 -0.09 0.15 -0.06 -0.11 -0.21 -0.11 0.16 -0.12 -0.10 0.17 0.29 0.17 -0.33 0.03 -0.11 0.08 -0.34 -0.05 -0.06 -0.02 -0.05 -0.08 0.05 0.14 -0.01 0.02 0.01 0.00 0.00 0.02 -0.02 -0.01 -0.00 -0.06 -0.02 0.01 -0.01 -0.01 -0.05 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.01 -0.00 -0.02 -0.04 -0.01 -0.02 0.09 -0.02 -0.03 0.08 -0.01 0.00 0.06 0.02 -0.02 0.11 0.05 -0.02 -0.02 0.03 0.00 -0.01 -0.01 0.01 0.08 -0.06 -0.01 -0.02 -0.01 0.05 0.06 -0.02 0.04 0.08 -0.06 0.02 0.00 0.00 0.01 0.01 -0.00 -0.02 -0.03 0.03 0.05 -0.00 -0.02 0.03 0.02 -0.00 -0.05 0.08 -0.05 -0.03 0.13 0.04 -0.04 0.13 0.11 -0.02 -0.06 0.01 0.05 0.07 -0.08 0.01 0.00 0.00 0.01 0.00 0.03 0.02 0.04 0.01 0.00 0.02 -0.04 0.07 0.02 -0.01 0.08 -0.02 -0.03 0.21 -0.22 -0.40 -0.29 0.39 -0.03 0.19 -0.13 0.49 0.04 0.03 -0.03 -0.03 0.01 -0.03 0.01 -0.05 0.01 -0.09 0.02 -0.01 -0.11 0.09 0.02 -0.03 -0.06 -0.02 0.19 -0.07 -0.00 -0.07 0.03 0.01 0.00 0.01 -0.00 -0.05 -0.04 0.07 0.01 0.07 0.06 -0.00 -0.01 -0.03 0.05 -0.01 0.07 -0.01 -0.06 -0.09 -0.01 -0.08 -0.15 0.04 0.03 0.07 0.04 -0.03 0.04 -0.02 0.01 0.03 -0.00 0.02 0.06 -0.02 -0.03 -0.01 -0.01 0.02 0.06 -0.08 0.02 0.03 0.13 -0.07 -0.12 -0.01 0.01 0.02 0.03 -0.01 0.03 -0.00 0.04 0.02 0.07 -0.02 0.11 0.11 0.00 0.04 -0.03 -0.10 -0.17 0.06 0.08 0.09 -0.00 0.05 0.11 -0.12 0.04 0.04 0.11 -0.01 -0.32 0.29 -0.24 -0.05 0.12 -0.05 -0.20 0.06 0.04 0.08 0.08 -0.08 0.04 0.08 -0.13 -0.24 -0.18 0.28 -0.01 0.11 -0.05 0.32 -0.06 -0.04 0.04 0.04 -0.01 0.03 -0.00 0.06 0.04 -0.11 0.04 0.00 -0.09 0.09 0.02 0.03 0.06 0.01 0.30 -0.14 -0.10 0.10 -0.04 -0.04 -0.01 -0.01 -0.06 -0.03 -0.02 0.03 -0.02 -0.00 -0.03 -0.00 0.03 0.10 -0.07 -0.00 -0.07 0.00 0.07 0.08 0.01 0.13 0.24 -0.04 -0.04 -0.09 0.04 -0.05 -0.04 0.02 -0.02 -0.02 -0.02 -0.02 0.00 0.01 0.02 0.00 0.00 -0.04 -0.08 -0.06 0.03 0.01 0.05 -0.01 -0.07 0.01 -0.01 -0.04 -0.03 0.00 -0.02 -0.00 -0.04 -0.02 -0.11 -0.01 -0.13 -0.15 -0.02 -0.04 0.04 0.16 0.31 -0.08 -0.09 -0.11 -0.02 -0.09 -0.15 -0.07 0.04 0.02 0.06 0.01 -0.12 0.16 -0.05 -0.03 0.04 0.02 -0.16 -0.07 -0.04 -0.06 -0.08 0.06 -0.03 -0.09 0.12 0.24 0.19 -0.29 0.01 -0.11 0.04 -0.33 0.04 0.02 -0.00 0.11 -0.04 0.02 -0.11 0.07 -0.03 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.01 0.05 -0.00 0.01 0.00 0.03 -0.06 0.05 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.05 -0.01 -0.04 -0.01 -0.00 -0.06 -0.01 -0.03 0.03 -0.04 -0.00 -0.01 -0.00 0.05 -0.03 0.02 0.01 0.02 0.00 -0.01 -0.03 0.00 0.01 -0.02 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.06 -0.04 0.05 -0.11 -0.03 0.04 0.00 -0.17 0.22 -0.25 -0.33 0.14 0.08 -0.01 -0.05 0.01 -0.00 -0.04 -0.11 0.00 -0.02 0.05 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 -0.02 -0.03 -0.00 0.00 -0.02 0.03 -0.03 -0.06 -0.25 -0.08 0.20 -0.16 0.16 -0.11 -0.26 -0.32 0.25 0.02 0.11 -0.08 0.40 -0.00 -0.00 0.01 -0.06 0.04 -0.02 0.04 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.09 0.09 0.00 -0.02 -0.01 0.13 -0.09 0.03 0.02 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.01 0.02 -0.03 -0.05 0.12 -0.12 -0.01 0.01 0.02 0.02 0.02 0.02 0.00 -0.00 -0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.02 -0.03 -0.02 -0.04 -0.01 -0.00 0.01 0.02 -0.01 0.00 0.03 0.00 0.00 -0.00 -0.00 0.02 0.01 0.01 0.00 0.03 -0.12 0.08 -0.12 -0.09 0.03 0.01 0.17 -0.20 0.19 0.27 -0.19 -0.16 0.02 0.04 0.04 -0.00 0.02 0.01 -0.01 0.02 0.05 0.01 0.00 -0.00 0.02 0.00 0.06 0.01 0.06 0.01 -0.02 0.04 -0.03 -0.14 -0.08 -0.31 -0.21 0.31 -0.18 0.10 -0.07 -0.18 -0.34 0.17 0.04 0.02 -0.06 0.33 -0.00 0.00 0.01 0.09 -0.01 -0.00 0.03 -0.06 0.05 0.14 0.01 -0.02 0.15 -0.15 -0.07 0.00 0.01 -0.01 -0.00 -0.07 0.02 0.02 -0.02 -0.02 -0.04 0.22 0.01 -0.05 0.01 0.09 -0.22 0.03 0.02 -0.01 -0.01 0.07 -0.04 -0.01 0.02 -0.08 0.01 -0.06 -0.01 -0.02 0.01 -0.00 0.00 -0.01 -0.01 0.08 0.04 0.02 -0.01 0.06 -0.24 -0.03 0.05 -0.07 0.00 -0.05 -0.05 0.02 -0.01 0.03 0.01 0.09 0.02 0.06 -0.20 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.06 -0.01 -0.02 -0.08 -0.02 0.03 0.04 0.00 0.03 -0.01 -0.00 -0.01 -0.11 0.01 0.00 -0.05 0.09 0.11 0.08 0.10 -0.32 0.39 -0.03 -0.04 -0.05 0.20 -0.54 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.01 0.05 0.03 -0.02 -0.05 0.03 -0.00 -0.04 -0.10 0.01 -0.06 0.03 0.02 -0.02 0.04 0.02 -0.03 -0.06 0.01 0.03 -0.12 -0.05 -0.10 0.05 0.05 0.16 0.29 0.05 0.02 -0.00 -0.06 0.01 -0.14 -0.06 0.05 -0.07 -0.09 -0.07 0.09 -0.06 0.06 0.02 0.11 0.07 -0.06 0.02 -0.02 0.02 -0.00 0.07 0.10 -0.02 -0.02 -0.07 -0.06 -0.05 -0.22 -0.09 -0.04 -0.03 0.11 -0.03 -0.02 0.05 0.01 0.01 -0.04 -0.01 0.06 0.06 -0.03 -0.01 0.05 0.04 -0.00 0.02 0.05 -0.01 -0.01 -0.06 0.25 -0.22 -0.23 0.14 0.08 0.04 -0.05 0.05 0.01 -0.02 -0.06 0.00 -0.01 0.06 0.07 -0.01 -0.05 0.15 -0.00 0.40 -0.03 0.35 0.06 -0.10 0.22 -0.10 0.06 0.02 0.04 0.06 -0.04 0.03 0.06 -0.00 -0.01 0.11 -0.01 -0.03 0.01 -0.04 -0.05 -0.09 -0.08 0.04 -0.06 -0.01 -0.04 0.04 0.06 0.07 -0.07 -0.00 0.01 -0.05 0.07 0.03 -0.00 0.04 -0.06 -0.10 -0.02 0.05 0.15 -0.10 -0.11 0.15 0.17 0.03 0.04 -0.02 -0.03 0.06 -0.06 -0.00 0.01 0.14 0.28 -0.08 0.09 0.10 0.07 -0.11 -0.23 0.05 -0.05 -0.13 0.02 0.03 -0.00 0.09 0.06 0.03 0.00 0.16 0.32 0.03 -0.13 -0.02 0.04 -0.11 -0.23 0.02 -0.06 -0.08 0.00 -0.01 -0.03 0.04 -0.01 0.08 0.05 0.03 -0.10 -0.03 -0.00 -0.02 -0.05 0.02 0.01 -0.16 0.08 -0.06 -0.22 0.08 0.18 0.03 -0.09 -0.20 -0.05 0.00 0.03 0.02 -0.10 -0.16 0.04 -0.03 -0.04 0.12 -0.04 0.26 -0.00 0.14 0.07 -0.00 0.06 0.03 -0.05 0.01 -0.00 -0.01 -0.02 -0.02 -0.04 0.00 -0.01 -0.11 0.04 0.03 0.01 0.04 0.08 -0.05 -0.01 0.01 0.01 -0.00 0.01 -0.02 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.12 -0.05 0.01 -0.00 -0.00 -0.04 0.05 -0.05 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.07 -0.02 0.04 0.02 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.09 -0.05 0.06 0.00 0.00 -0.00 0.00 -0.03 -0.07 0.00 -0.01 -0.00 -0.01 -0.00 0.03 -0.00 0.02 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 0.12 0.04 -0.02 -0.00 -0.19 -0.01 -0.20 0.01 0.06 -0.05 0.10 -0.13 -0.08 0.15 0.15 -0.03 0.03 0.07 0.09 -0.07 0.04 0.01 0.06 0.10 0.01 0.00 -0.00 0.01 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.05 -0.13 0.08 -0.05 -0.24 0.02 -0.46 -0.02 0.10 -0.46 0.10 0.11 0.08 0.35 0.13 -0.01 -0.00 0.01 0.02 -0.01 0.00 0.03 -0.02 -0.05 0.01 0.01 0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.02 0.06 -0.02 -0.03 0.04 -0.03 -0.03 -0.03 -0.01 0.02 -0.02 0.01 -0.02 0.02 -0.01 -0.00 -0.05 0.00 0.07 -0.04 -0.01 0.08 -0.02 0.12 0.19 -0.05 -0.08 -0.20 0.01 0.01 0.03 -0.03 -0.00 -0.01 -0.01 0.02 0.07 0.01 -0.01 -0.03 0.01 0.14 0.21 -0.01 -0.08 -0.14 0.00 0.01 -0.01 -0.02 0.01 -0.00 0.02 0.02 -0.03 -0.01 -0.00 -0.01 -0.02 0.01 0.01 -0.06 -0.02 0.05 -0.05 -0.00 0.09 -0.04 -0.25 -0.54 0.00 0.04 0.06 -0.06 -0.29 -0.53 0.02 0.01 -0.01 -0.01 0.00 0.04 -0.06 0.04 -0.02 -0.02 0.01 0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.06 0.04 0.01 0.01 0.02 0.07 -0.01 -0.01 0.00 0.03 -0.01 0.00 -0.02 -0.03 0.01 0.26 -0.25 -0.12 -0.34 -0.01 0.06 -0.01 0.00 -0.00 0.03 -0.11 0.02 0.01 -0.01 -0.01 -0.01 0.07 0.04 0.21 0.41 0.04 -0.10 -0.23 -0.03 -0.01 0.02 -0.01 0.02 0.01 0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 0.01 0.01 0.01 0.08 0.20 0.06 -0.00 0.02 -0.01 0.11 0.21 0.02 -0.04 0.01 0.01 -0.03 0.03 -0.02 -0.15 -0.14 -0.06 -0.00 0.02 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.04 0.06 0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.01 0.02 -0.02 0.03 -0.02 -0.26 -0.30 -0.09 -0.18 0.01 -0.11 -0.06 -0.02 -0.04 0.10 -0.17 0.10 -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 0.08 0.08 -0.01 -0.10 0.03 -0.02 0.20 0.15 -0.06 0.02 -0.02 -0.01 -0.02 -0.00 0.00 0.09 0.02 0.07 -0.01 -0.00 0.00 -0.15 0.12 0.09 0.00 -0.00 -0.01 0.01 0.03 0.01 -0.03 -0.01 -0.00 -0.05 -0.15 0.13 -0.16 -0.19 -0.11 0.04 0.05 -0.03 0.03 -0.00 -0.01 -0.06 -0.13 -0.13 0.01 0.01 0.00 0.00 -0.10 0.17 -0.01 0.03 0.01 0.15 0.07 -0.09 0.05 -0.15 0.03 -0.02 -0.01 0.01 -0.01 0.01 -0.02 -0.02 -0.07 0.08 0.01 -0.06 0.00 -0.05 0.00 0.01 -0.21 -0.15 -0.23 -0.34 -0.27 -0.07 0.15 0.00 -0.08 0.04 -0.16 -0.23 -0.11 -0.21 -0.01 -0.04 -0.01 0.01 -0.03 0.02 -0.06 0.02 -0.02 -0.01 -0.00 -0.00 -0.03 0.02 -0.09 -0.03 -0.05 -0.01 0.00 -0.14 -0.03 -0.00 -0.15 0.06 0.03 0.05 0.10 0.07 0.02 0.02 -0.01 0.11 -0.04 0.00 -0.09 -0.07 0.07 -0.02 0.01 0.01 0.01 0.01 0.01 0.08 0.02 0.07 0.02 -0.02 0.00 -0.12 0.10 0.09 -0.00 0.04 0.02 0.01 -0.02 -0.03 0.06 -0.01 0.00 -0.06 0.13 0.01 0.09 -0.10 -0.17 -0.06 -0.00 0.01 -0.09 0.04 -0.03 -0.03 -0.07 -0.11 -0.00 0.01 0.01 -0.02 0.20 0.14 0.04 -0.05 -0.03 -0.11 -0.05 -0.05 -0.05 0.06 -0.14 0.02 0.00 -0.03 0.02 -0.02 0.04 -0.03 -0.07 0.07 0.01 -0.04 0.00 -0.03 -0.00 0.01 0.10 -0.35 0.14 0.33 -0.20 -0.39 -0.16 -0.03 -0.12 0.01 -0.12 -0.18 0.01 -0.00 -0.29 0.05 -0.01 -0.03 0.06 -0.04 0.13 -0.04 0.04 0.01 0.01 -0.00 0.07 0.02 -0.07 -0.03 -0.05 0.01 -0.00 -0.10 -0.02 0.01 -0.09 0.03 0.01 0.03 0.07 0.03 -0.04 -0.05 0.00 -0.11 0.02 -0.02 -0.12 -0.01 0.01 0.03 0.01 -0.01 -0.01 -0.03 -0.02 0.03 0.00 0.03 -0.02 0.03 -0.02 -0.05 0.04 0.03 0.01 -0.09 -0.03 -0.03 0.02 0.05 -0.11 0.02 0.00 0.23 0.06 -0.00 0.16 0.14 -0.17 0.13 -0.05 0.10 0.19 -0.10 0.04 0.04 0.03 -0.06 -0.00 -0.04 -0.03 0.07 0.11 0.14 -0.08 0.09 0.05 0.06 -0.10 0.11 0.10 -0.09 -0.07 -0.04 0.01 0.05 -0.07 0.05 -0.08 -0.01 -0.03 0.03 0.00 -0.01 0.00 -0.02 0.01 0.01 0.20 0.26 -0.23 0.03 0.13 -0.10 0.11 -0.19 -0.10 0.01 -0.07 -0.11 0.25 -0.19 -0.33 -0.10 0.04 0.07 -0.12 0.08 -0.23 0.04 -0.06 -0.04 -0.05 0.02 -0.14 0.01 -0.03 -0.02 -0.02 0.02 -0.00 -0.02 -0.02 -0.02 -0.05 0.04 0.01 0.02 0.02 0.05 -0.00 -0.00 0.00 0.03 0.01 -0.00 0.01 -0.09 0.02 -0.24 -0.32 -0.15 0.19 0.35 0.03 0.00 0.00 0.01 -0.13 0.06 0.05 -0.01 0.01 0.00 0.01 -0.01 -0.08 0.14 -0.02 0.07 -0.11 -0.01 -0.06 0.05 -0.02 0.04 -0.01 0.01 -0.02 -0.00 0.09 -0.02 0.07 0.04 -0.01 0.01 -0.01 -0.02 0.09 -0.04 -0.01 -0.02 -0.05 0.01 -0.03 0.08 0.07 -0.10 0.12 0.09 -0.12 0.02 -0.05 0.18 -0.19 0.14 0.01 0.01 -0.03 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.08 -0.12 -0.12 0.02 0.05 0.13 0.02 -0.09 0.01 -0.02 -0.03 -0.22 -0.09 -0.20 0.22 -0.25 0.13 -0.06 0.04 -0.20 0.16 -0.12 0.04 0.04 -0.04 -0.10 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 0.00 -0.02 -0.02 0.01 -0.04 0.10 -0.06 -0.05 -0.08 -0.03 0.05 0.08 0.01 0.01 -0.00 -0.01 0.03 -0.04 0.04 0.01 -0.02 0.00 0.03 0.05 0.08 0.02 0.02 -0.02 -0.01 0.04 0.02 -0.13 0.07 -0.03 -0.02 -0.05 0.04 0.02 -0.14 0.07 -0.16 -0.04 0.01 -0.04 0.02 0.01 0.04 0.04 0.04 0.02 0.08 -0.08 -0.08 0.00 -0.07 0.17 -0.12 0.05 0.21 -0.05 0.04 0.06 -0.06 0.01 -0.14 0.09 -0.14 0.00 0.02 0.01 0.02 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.26 0.30 0.24 -0.11 -0.15 -0.29 -0.06 0.05 -0.04 0.04 0.02 0.40 0.01 0.06 0.10 -0.08 -0.00 -0.10 0.09 -0.09 -0.14 0.12 -0.14 -0.16 0.13 -0.17 0.01 -0.01 0.01 0.02 -0.04 -0.00 -0.02 0.01 0.02 -0.01 -0.01 0.00 0.02 0.03 -0.02 -0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.03 -0.01 -0.01 -0.09 0.04 -0.10 0.01 -0.04 0.05 0.04 0.02 -0.09 0.01 0.03 0.06 -0.03 0.05 -0.04 -0.03 0.03 0.05 -0.04 -0.00 -0.00 0.02 -0.04 -0.03 -0.02 -0.00 0.00 -0.15 0.19 -0.09 0.04 0.05 -0.09 -0.00 -0.03 -0.07 -0.03 -0.06 0.11 0.03 0.02 0.10 0.04 -0.03 0.01 -0.05 0.02 0.06 0.12 -0.08 0.11 -0.01 0.08 0.05 0.10 -0.12 -0.05 0.02 -0.00 -0.00 0.08 -0.13 0.39 0.15 -0.26 -0.33 -0.05 -0.01 -0.01 -0.17 0.13 -0.13 0.07 -0.05 -0.05 -0.10 0.04 0.07 0.15 -0.06 0.06 0.26 -0.13 0.18 0.09 -0.02 -0.01 0.07 -0.06 0.03 0.09 -0.16 -0.02 -0.12 -0.00 0.04 -0.10 0.02 0.03 0.15 0.18 0.01 -0.01 -0.04 0.02 -0.00 0.01 -0.01 0.04 -0.01 0.02 -0.02 0.01 0.02 0.02 0.00 0.01 0.02 -0.02 -0.02 0.08 -0.03 0.11 0.01 -0.05 0.05 -0.04 -0.02 0.09 -0.02 -0.04 -0.06 0.02 -0.07 0.04 0.07 -0.06 -0.01 -0.01 0.05 -0.03 -0.02 0.07 0.00 0.07 -0.01 -0.01 -0.15 0.24 -0.08 -0.05 -0.07 0.10 -0.01 -0.05 0.06 0.05 0.08 -0.10 -0.06 0.02 -0.10 -0.09 0.01 0.01 0.05 -0.01 -0.07 -0.11 0.08 -0.11 0.00 0.11 0.06 0.11 -0.13 -0.05 0.03 -0.00 -0.00 0.17 0.11 0.26 0.05 -0.19 -0.26 0.15 0.02 -0.00 -0.18 0.17 -0.12 -0.20 0.03 0.10 0.10 -0.03 -0.08 -0.17 0.06 -0.08 -0.26 0.11 -0.18 -0.06 -0.01 0.04 0.08 -0.06 0.04 0.10 -0.19 -0.03 -0.12 -0.00 0.04 -0.11 0.02 0.03 0.17 0.20 0.02 0.02 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 0.04 0.01 -0.03 -0.02 -0.01 0.09 0.01 -0.02 -0.00 0.02 -0.04 0.02 0.04 -0.18 0.04 -0.03 0.00 0.03 0.20 0.05 -0.15 -0.12 -0.02 -0.13 -0.24 -0.01 -0.03 -0.07 -0.15 -0.02 -0.01 0.04 -0.01 0.04 0.15 -0.04 -0.03 0.01 -0.07 -0.03 0.08 -0.13 -0.03 -0.13 0.01 0.09 0.11 0.15 0.28 0.10 0.04 -0.11 -0.14 0.06 -0.02 0.00 0.00 0.01 0.08 0.11 -0.02 0.10 -0.03 0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.03 0.04 0.09 0.06 0.05 0.05 -0.07 -0.01 0.07 -0.07 0.02 0.12 0.11 0.05 0.10 0.01 0.03 0.09 -0.19 -0.01 -0.16 0.03 -0.19 0.06 0.28 -0.33 0.33 -0.00 0.03 0.04 0.03 -0.07 0.00 -0.02 0.01 0.02 -0.02 -0.02 0.01 0.03 0.03 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.01 -0.02 -0.03 -0.03 -0.01 0.08 0.04 -0.02 -0.04 -0.00 0.00 -0.03 0.06 -0.00 0.01 0.09 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.07 -0.18 -0.04 -0.09 -0.18 -0.05 -0.02 0.15 0.26 -0.01 -0.03 -0.03 0.03 -0.11 -0.20 0.01 0.01 -0.04 0.11 0.01 -0.13 0.05 -0.08 0.04 -0.00 -0.10 -0.24 0.12 0.24 0.02 0.01 0.09 0.21 0.02 0.02 0.02 0.02 0.02 -0.06 -0.01 0.05 -0.03 0.05 -0.03 -0.00 -0.03 0.04 0.02 -0.01 0.00 0.00 -0.13 -0.24 -0.04 -0.03 -0.12 -0.09 -0.02 -0.01 -0.06 0.12 -0.05 -0.18 0.05 -0.01 -0.07 0.03 0.05 -0.05 -0.26 0.06 -0.24 -0.11 -0.08 -0.08 0.13 -0.21 0.18 0.00 -0.04 -0.08 -0.05 0.13 -0.00 0.04 -0.01 -0.04 0.05 0.02 -0.02 -0.06 -0.07 -0.00 -0.08 -0.08 0.05 0.01 -0.00 -0.00 0.05 0.05 -0.01 -0.00 -0.06 -0.02 0.05 0.03 -0.00 -0.05 -0.12 0.10 0.03 -0.01 -0.10 -0.15 0.03 -0.05 -0.06 0.01 0.04 -0.03 0.06 -0.01 0.03 0.01 0.05 -0.03 -0.01 0.01 0.03 -0.02 -0.09 -0.05 0.04 0.11 -0.06 -0.04 -0.03 0.32 0.20 -0.16 -0.09 0.07 -0.05 -0.03 -0.06 -0.01 -0.00 -0.04 -0.00 0.02 -0.05 -0.13 -0.01 -0.05 0.06 -0.00 -0.01 0.05 0.04 -0.03 0.04 0.27 0.18 0.04 -0.05 0.07 0.05 -0.01 0.02 0.00 -0.03 -0.11 -0.12 0.02 -0.08 -0.14 -0.06 -0.10 -0.14 0.29 0.08 -0.23 -0.05 0.06 0.29 0.02 -0.03 0.04 0.08 -0.04 0.11 0.02 0.01 0.04 0.02 0.01 0.04 0.02 -0.07 -0.15 -0.06 0.24 -0.02 0.10 -0.02 -0.09 0.14 0.04 -0.06 -0.14 -0.17 -0.01 -0.01 -0.00 0.00 0.08 -0.03 0.01 -0.03 -0.10 0.07 0.01 0.06 0.01 -0.06 -0.03 -0.01 -0.01 -0.02 -0.00 -0.05 0.02 0.04 -0.01 -0.01 -0.01 0.12 -0.05 -0.04 0.04 -0.04 0.04 -0.05 -0.00 -0.05 -0.13 0.04 -0.12 -0.01 0.04 -0.02 0.22 0.15 0.03 -0.05 0.40 -0.18 0.02 0.02 0.01 0.12 -0.08 -0.01 -0.23 -0.03 0.09 -0.03 0.05 0.04 0.05 -0.11 -0.02 -0.01 -0.31 0.16 -0.02 0.01 -0.00 -0.06 0.05 -0.06 0.04 0.04 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.02 0.05 -0.05 0.02 0.11 0.02 -0.09 0.37 -0.22 0.01 -0.01 0.00 0.05 -0.28 0.19 -0.07 0.05 0.01 -0.10 0.07 -0.16 0.01 -0.02 -0.03 -0.05 0.02 -0.10 0.00 0.01 0.01 0.00 -0.00 0.00 0.02 0.01 0.01 0.02 -0.02 -0.00 -0.02 -0.02 -0.02 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.03 -0.03 0.03 0.00 -0.04 -0.02 0.03 0.01 -0.00 0.03 0.04 -0.00 0.02 0.01 -0.08 0.03 0.03 0.02 -0.01 -0.03 0.04 -0.03 0.06 0.01 0.03 -0.01 0.08 0.04 0.14 0.24 0.02 0.04 0.01 0.06 0.11 0.13 0.05 0.01 -0.12 -0.06 -0.04 -0.03 -0.08 0.00 -0.04 0.00 -0.10 -0.18 -0.01 -0.02 -0.01 -0.00 -0.09 -0.14 0.01 0.02 0.07 -0.02 0.00 0.06 -0.02 0.00 -0.01 -0.12 -0.13 -0.02 0.01 -0.02 -0.01 -0.01 -0.00 0.00 -0.03 -0.01 -0.02 -0.05 -0.00 0.02 0.05 -0.20 -0.54 -0.05 -0.04 -0.03 0.05 0.27 0.52 -0.03 0.00 0.06 0.02 -0.01 0.05 -0.05 0.05 -0.02 -0.03 0.03 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.00 -0.04 -0.01 0.00 -0.05 0.01 0.01 0.05 0.05 0.03 0.00 -0.01 -0.01 0.02 -0.00 0.00 0.04 0.01 -0.02 -0.01 -0.03 -0.01 0.09 0.02 -0.01 0.01 0.03 -0.01 -0.02 -0.16 -0.12 0.02 0.01 0.02 -0.11 -0.17 0.05 -0.20 -0.15 -0.04 0.06 -0.05 0.14 0.02 0.03 -0.01 0.10 0.10 -0.04 -0.01 -0.07 -0.14 -0.01 0.07 -0.00 -0.01 0.01 0.00 0.12 0.61 0.04 -0.08 -0.05 0.04 0.07 0.04 -0.05 0.00 0.05 0.09 -0.04 -0.12 0.05 -0.04 -0.00 0.08 0.01 0.02 -0.01 -0.08 -0.08 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.11 0.15 -0.08 0.06 0.13 0.00 -0.02 0.13 0.11 -0.02 0.00 0.00 -0.11 -0.22 -0.11 -0.01 0.05 0.10 -0.09 -0.02 0.04 -0.19 0.05 -0.10 0.07 -0.10 0.19 0.01 0.03 0.04 -0.01 -0.07 0.02 0.02 0.03 0.03 -0.04 -0.03 0.02 0.03 0.03 0.00 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.04 -0.01 0.03 -0.01 0.07 0.03 -0.05 -0.02 0.00 -0.01 -0.03 -0.01 -0.08 -0.07 0.11 -0.02 -0.02 -0.01 -0.00 -0.12 -0.11 0.02 -0.18 0.02 -0.07 0.03 -0.20 0.01 -0.03 0.02 -0.09 -0.10 0.03 0.02 0.13 0.24 0.02 -0.08 0.02 -0.00 -0.02 0.01 0.29 0.22 0.08 0.09 0.04 -0.05 0.00 0.06 0.05 -0.02 -0.07 -0.15 0.02 0.14 -0.06 0.02 -0.01 -0.07 0.01 0.01 0.00 0.08 0.09 0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.09 -0.12 0.05 -0.08 -0.12 0.01 0.03 -0.27 -0.36 0.01 -0.01 0.01 0.07 0.32 0.25 0.02 0.03 -0.07 -0.09 0.05 -0.18 0.12 -0.13 0.05 0.06 -0.07 -0.03 0.03 0.04 0.02 -0.00 -0.04 0.01 0.06 0.02 -0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.04 0.01 0.02 0.00 -0.02 0.00 -0.00 -0.09 -0.08 0.04 0.01 -0.02 -0.03 0.02 -0.00 -0.02 -0.03 -0.05 -0.02 -0.01 0.01 -0.09 -0.04 -0.05 -0.01 0.09 -0.07 0.03 -0.04 0.02 0.07 0.10 -0.07 0.13 0.02 -0.04 0.00 -0.17 -0.16 0.05 0.13 0.02 -0.09 0.11 0.09 -0.05 -0.06 -0.09 0.01 -0.03 0.02 -0.06 0.10 0.07 -0.02 0.04 -0.02 -0.05 -0.02 0.02 0.02 0.03 0.15 -0.08 -0.10 0.03 0.20 -0.08 0.06 -0.10 0.15 0.19 0.04 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.17 -0.18 0.06 -0.18 -0.22 0.02 0.21 0.19 0.10 -0.05 -0.10 0.00 0.13 0.12 -0.19 -0.22 0.11 0.24 -0.07 0.02 0.03 -0.26 0.17 -0.19 -0.09 0.06 0.01 0.02 0.04 0.02 0.01 -0.02 0.01 0.05 0.01 -0.01 0.03 -0.02 0.00 -0.05 -0.05 -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 -0.02 -0.00 0.12 -0.01 -0.00 0.00 -0.00 0.04 -0.09 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.03 -0.02 0.00 0.06 0.01 0.01 0.01 0.00 0.00 -0.01 -0.03 0.02 -0.01 0.01 0.01 -0.00 0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.00 0.02 -0.01 0.01 -0.01 -0.02 -0.05 -0.08 0.06 -0.07 0.05 0.03 -0.01 0.01 -0.01 0.03 0.05 -0.02 0.00 0.06 0.01 0.04 0.06 -0.05 0.07 0.05 0.01 0.01 -0.02 -0.03 0.01 0.02 -0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.15 -0.43 -0.34 0.05 0.48 -0.16 -0.33 -0.20 -0.15 0.17 0.31 -0.15 0.05 0.12 -0.12 -0.00 -0.01 0.00 0.02 -0.00 0.00 0.06 0.05 -0.03 0.02 -0.00 -0.03 0.01 -0.01 -0.03 0.02 0.02 -0.01 -0.02 0.01 0.09 0.01 0.02 0.02 0.05 0.04 -0.08 0.01 -0.04 0.15 0.13 -0.04 -0.25 -0.03 0.01 -0.02 0.04 0.05 -0.01 -0.04 -0.03 0.06 -0.05 -0.08 0.05 0.05 0.05 -0.01 -0.01 -0.04 0.03 -0.07 -0.01 0.01 0.12 -0.03 -0.12 -0.02 0.00 -0.02 -0.06 -0.02 0.01 -0.17 0.06 0.33 -0.02 0.03 -0.10 -0.05 -0.08 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.03 0.01 0.01 0.08 0.06 -0.02 -0.15 -0.13 0.01 0.06 0.05 -0.02 -0.12 -0.01 0.06 -0.41 0.21 0.40 -0.02 -0.02 0.08 -0.27 0.18 -0.21 -0.03 0.02 0.07 0.03 0.07 0.05 -0.02 -0.08 0.03 0.05 0.04 0.03 -0.05 -0.06 0.03 0.00 -0.01 0.03 0.01 0.03 -0.02 0.01 0.00 0.00 0.03 0.02 -0.02 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.04 -0.06 0.01 -0.01 0.03 -0.02 -0.06 -0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.05 0.03 0.08 0.07 0.06 0.08 -0.12 -0.03 -0.02 -0.01 0.01 -0.02 0.04 -0.14 -0.19 0.10 -0.03 0.01 0.03 -0.05 -0.04 -0.02 0.01 -0.00 -0.02 -0.00 -0.00 0.01 -0.03 -0.07 0.03 -0.01 0.01 0.01 0.02 -0.01 0.01 0.13 0.20 0.04 0.00 0.01 0.06 -0.01 -0.00 0.03 0.16 0.06 0.10 0.19 0.09 -0.18 -0.04 -0.17 -0.23 -0.23 -0.32 0.06 -0.06 -0.04 0.12 -0.01 0.00 0.01 0.03 -0.02 0.04 -0.00 0.00 0.00 0.02 -0.02 0.04 -0.18 -0.18 -0.13 0.16 0.28 -0.11 -0.21 -0.16 -0.13 0.21 0.22 -0.13 -0.11 -0.04 -0.10 0.00 0.00 -0.00 0.05 -0.00 0.00 0.14 0.10 -0.06 -0.00 0.06 0.01 -0.08 -0.01 -0.01 0.03 -0.01 -0.03 -0.08 0.05 -0.16 0.00 -0.00 0.01 0.19 -0.07 0.05 0.08 -0.05 0.04 0.02 -0.06 0.25 -0.02 0.04 -0.02 0.01 0.05 -0.02 0.07 -0.10 0.10 -0.02 -0.17 0.09 -0.00 -0.00 0.02 0.20 -0.07 -0.15 -0.18 0.01 -0.01 -0.04 0.01 0.11 -0.11 0.01 -0.02 -0.22 0.08 -0.04 0.04 -0.03 -0.02 -0.13 0.08 -0.08 0.00 -0.02 0.00 -0.01 0.02 0.02 -0.02 -0.00 0.01 0.02 -0.06 0.13 0.13 0.03 -0.10 -0.25 -0.26 0.06 -0.00 -0.05 -0.02 -0.36 0.10 0.05 -0.02 0.01 -0.01 -0.15 0.12 -0.22 -0.01 -0.00 -0.03 -0.13 0.09 -0.20 -0.05 -0.03 -0.03 0.05 0.08 -0.02 -0.04 -0.05 -0.04 0.07 0.05 -0.04 -0.08 -0.06 -0.03 0.00 0.01 -0.01 0.01 -0.00 0.00 0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.12 0.02 0.19 -0.00 0.00 -0.00 -0.02 0.01 -0.09 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.03 0.02 0.05 -0.01 -0.03 -0.00 -0.02 0.00 -0.01 -0.01 0.02 -0.02 -0.09 0.03 0.00 -0.01 -0.01 -0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.09 -0.04 0.04 -0.10 -0.09 0.10 0.02 -0.07 0.01 0.03 -0.15 -0.01 0.10 0.10 -0.06 -0.08 -0.09 -0.11 -0.04 0.14 -0.02 0.03 0.07 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.22 0.07 0.08 -0.29 -0.31 0.10 0.21 0.22 0.18 -0.32 -0.22 0.16 0.38 0.27 0.14 -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 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.02 -0.03 0.00 0.02 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.05 0.00 -0.00 -0.00 0.00 0.05 0.08 0.00 -0.08 -0.16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.03 -0.03 -0.00 0.02 -0.00 -0.06 -0.13 0.02 0.03 0.00 0.03 0.45 0.85 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.02 -0.01 -0.00 0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.02 -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 0.11 -0.09 0.09 0.00 -0.00 0.00 -0.03 0.05 -0.11 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.05 0.12 0.08 0.01 0.01 0.01 0.03 -0.02 -0.01 -0.11 -0.02 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.09 -0.08 -0.07 -0.03 0.08 0.01 -0.09 0.00 -0.01 0.10 0.03 0.49 0.21 -0.04 -0.21 0.06 0.07 0.14 -0.11 -0.14 -0.12 -0.03 0.03 0.12 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.33 0.12 -0.02 -0.13 -0.05 0.10 0.29 0.12 0.05 -0.08 -0.24 0.08 -0.21 -0.27 0.10 -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 -0.03 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.03 0.01 0.04 0.05 0.00 0.02 -0.00 0.02 0.03 0.06 0.01 -0.08 -0.14 0.01 -0.04 -0.02 -0.00 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 0.02 -0.01 -0.01 -0.00 0.03 -0.00 -0.01 -0.03 -0.07 0.02 0.03 -0.01 -0.04 0.05 0.42 0.83 0.01 -0.08 -0.05 0.00 0.09 0.17 0.00 -0.00 -0.01 0.00 0.01 -0.02 0.03 -0.02 0.02 0.00 -0.00 -0.02 -0.08 -0.01 0.02 -0.01 -0.01 -0.00 -0.05 -0.00 0.02 -0.01 0.04 -0.01 0.07 0.07 -0.04 -0.00 -0.00 -0.00 -0.04 0.01 -0.01 -0.06 -0.05 0.03 -0.00 0.07 -0.01 -0.05 -0.00 -0.01 -0.04 0.02 -0.02 -0.04 0.02 -0.05 0.00 0.00 0.01 -0.01 0.03 -0.02 0.09 -0.06 0.06 0.04 -0.04 0.08 -0.07 -0.06 0.03 0.01 0.16 -0.06 -0.14 0.07 -0.01 -0.11 0.03 -0.02 0.07 -0.05 0.03 0.09 -0.02 -0.04 0.27 -0.13 0.07 0.03 -0.01 0.01 0.03 0.08 -0.05 0.08 -0.03 0.01 0.04 -0.08 0.04 -0.03 0.02 -0.04 0.01 -0.03 0.01 -0.08 -0.02 0.01 0.09 0.02 -0.02 0.10 -0.03 0.33 0.39 0.12 -0.31 -0.01 0.07 -0.02 0.06 -0.21 -0.10 -0.25 -0.10 0.07 -0.04 -0.02 0.06 -0.03 0.01 -0.01 -0.09 0.06 -0.07 -0.03 0.03 -0.01 -0.21 -0.02 0.04 -0.13 -0.02 0.02 -0.05 0.03 0.04 -0.03 0.09 -0.00 0.22 0.21 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.04 -0.00 -0.02 -0.00 -0.01 0.03 -0.02 0.04 -0.02 0.01 -0.03 0.00 -0.00 -0.02 -0.01 0.02 -0.00 0.04 -0.03 0.03 0.02 -0.01 0.02 -0.02 -0.00 0.06 0.12 -0.06 -0.07 -0.07 0.02 0.01 -0.09 0.01 -0.05 -0.07 0.04 0.03 0.04 -0.01 -0.02 0.07 -0.03 0.01 0.01 -0.01 0.00 0.02 0.02 -0.01 0.03 -0.00 -0.01 0.02 -0.05 0.02 -0.01 0.01 -0.02 -0.02 0.05 -0.01 0.13 0.03 -0.03 -0.13 -0.03 0.03 0.09 0.19 -0.42 -0.19 0.07 0.23 -0.09 0.15 0.22 -0.14 0.21 0.21 -0.04 0.01 0.04 -0.02 -0.02 0.03 -0.01 0.01 -0.01 -0.03 0.02 -0.03 -0.01 0.01 -0.01 0.30 0.03 -0.06 0.19 0.03 -0.04 0.07 -0.05 -0.05 0.03 -0.14 0.01 -0.33 -0.31 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.30 0.06 -0.17 -0.06 -0.09 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.06 -0.01 0.03 -0.01 0.00 -0.02 -0.01 0.01 0.02 0.02 -0.02 -0.03 0.01 0.00 -0.04 0.01 -0.01 0.00 0.00 0.01 0.02 0.00 -0.01 0.06 -0.03 0.02 0.00 -0.02 0.03 0.00 0.02 -0.01 0.01 0.00 -0.00 0.29 0.58 0.04 -0.04 0.02 0.01 -0.00 0.00 -0.00 0.02 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.02 -0.02 0.04 0.04 -0.02 -0.03 0.03 0.02 -0.01 0.00 0.03 -0.08 -0.02 0.02 0.28 0.53 0.02 -0.05 0.06 -0.13 0.08 -0.04 0.05 -0.03 0.02 -0.09 0.03 0.01 -0.00 0.03 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.04 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 -0.15 0.13 0.03 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.03 -0.11 0.07 -0.01 0.03 0.00 -0.01 0.05 -0.01 0.02 0.14 -0.06 0.03 -0.01 0.00 0.01 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.04 0.00 -0.02 -0.01 0.00 0.01 -0.03 -0.01 0.02 0.24 -0.02 -0.10 -0.14 -0.05 0.04 -0.14 -0.29 0.32 0.29 0.03 -0.27 0.10 -0.04 -0.06 0.11 -0.21 -0.07 -0.06 -0.03 0.01 -0.02 -0.01 -0.02 -0.00 0.02 -0.03 0.04 -0.03 0.03 -0.01 0.00 -0.04 0.19 0.08 0.02 0.30 0.01 -0.12 -0.03 -0.12 -0.09 0.04 -0.13 -0.00 -0.31 -0.28 -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 -0.06 -0.01 -0.03 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.03 0.01 -0.03 -0.01 0.01 0.02 -0.10 0.04 0.06 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.02 0.01 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.05 -0.02 -0.00 -0.04 0.02 -0.01 -0.04 0.01 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 0.12 -0.03 0.05 0.13 -0.04 -0.08 -0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.02 -0.03 0.03 -0.00 -0.02 -0.01 0.04 -0.00 0.03 0.02 -0.02 -0.03 0.08 0.00 -0.00 0.11 -0.02 0.06 0.05 -0.21 0.45 -0.45 0.28 -0.33 0.12 -0.07 0.48 0.01 0.01 0.00 0.02 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 0.04 0.00 0.02 0.07 -0.04 0.02 0.00 -0.00 0.02 0.03 0.01 -0.05 0.03 -0.02 0.00 -0.03 0.03 -0.03 -0.03 0.02 0.00 -0.03 0.03 0.03 -0.12 -0.05 -0.26 0.05 -0.00 0.00 0.03 -0.02 -0.01 0.06 0.13 0.29 0.02 -0.01 -0.00 0.04 -0.03 0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.03 0.04 0.01 -0.01 -0.06 -0.02 -0.05 -0.05 0.00 0.04 0.01 0.01 -0.01 -0.18 -0.35 -0.05 0.12 -0.02 -0.37 0.04 0.04 0.11 -0.14 0.21 0.51 -0.14 -0.01 0.03 -0.05 0.02 -0.04 -0.05 -0.04 0.06 -0.12 0.02 -0.08 0.07 -0.07 0.15 0.07 -0.07 -0.07 -0.09 0.03 0.04 0.06 0.05 0.03 -0.03 -0.02 0.01 0.04 0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.01 0.01 0.03 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.07 0.12 0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 0.05 -0.02 0.02 -0.07 -0.14 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.05 0.00 0.00 -0.02 -0.04 0.06 0.00 0.01 -0.01 0.02 0.05 0.06 -0.00 -0.00 0.04 -0.02 0.02 0.52 -0.08 0.29 0.20 0.29 0.11 -0.38 0.42 -0.33 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.08 -0.02 -0.12 -0.01 -0.06 0.01 -0.00 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 -0.09 0.03 -0.00 0.06 -0.03 0.06 0.07 -0.02 -0.01 0.04 0.03 -0.01 -0.07 -0.03 -0.04 -0.06 0.04 -0.03 0.09 -0.04 0.02 0.02 0.03 0.07 -0.10 0.05 0.02 -0.12 0.06 -0.03 0.02 -0.07 -0.06 0.01 0.01 -0.00 0.04 -0.05 0.03 0.20 -0.11 0.11 -0.04 0.09 0.06 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.11 -0.16 0.03 -0.01 -0.07 -0.11 0.29 0.01 -0.02 -0.02 0.02 0.10 0.33 0.01 -0.01 0.20 -0.09 0.13 -0.25 0.16 -0.39 0.19 -0.32 0.15 0.13 -0.18 -0.12 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.02 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.02 0.02 -0.01 0.00 0.06 -0.03 -0.08 -0.01 -0.07 -0.00 -0.00 -0.00 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.08 -0.08 0.22 -0.11 0.08 -0.11 -0.05 0.06 -0.16 -0.03 -0.02 0.01 0.01 0.01 -0.01 0.15 -0.13 0.02 -0.05 0.10 -0.04 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.14 -0.08 0.04 -0.06 0.04 -0.05 -0.03 -0.04 0.03 -0.09 0.10 -0.05 0.15 -0.10 0.20 0.02 -0.03 0.07 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.02 -0.00 0.04 0.05 0.01 0.04 0.03 -0.01 -0.33 0.01 -0.06 0.01 0.00 -0.00 -0.52 0.01 0.00 0.32 -0.18 0.18 0.08 0.01 -0.01 0.23 -0.13 0.17 0.03 -0.04 -0.04 -0.00 0.01 0.00 0.01 0.02 0.00 -0.04 -0.01 0.02 -0.04 -0.01 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 0.00 -0.00 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.08 0.20 0.04 -0.02 -0.19 -0.06 -0.01 -0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.02 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.05 0.18 0.01 0.02 0.20 0.06 -0.48 -0.10 0.21 -0.53 -0.05 0.07 0.37 0.34 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.01 0.04 -0.01 0.01 -0.00 -0.02 0.03 -0.19 0.00 0.00 -0.00 -0.01 -0.04 0.34 0.12 -0.10 0.30 -0.04 0.07 -0.26 0.02 -0.02 0.02 -0.02 -0.00 -0.02 -0.03 -0.08 -0.03 0.03 0.07 -0.02 0.01 0.01 0.03 -0.12 0.05 0.00 -0.03 -0.02 0.01 0.06 -0.04 0.13 -0.02 -0.02 0.02 -0.01 0.04 -0.02 0.04 0.00 -0.21 0.01 0.01 -0.14 0.01 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.07 0.09 0.06 -0.07 -0.11 -0.08 0.21 0.08 -0.13 0.00 -0.08 -0.03 0.14 0.07 -0.05 -0.18 0.12 -0.18 -0.04 -0.08 0.15 -0.32 0.25 -0.28 -0.06 0.09 0.14 -0.02 -0.01 -0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.02 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.04 0.19 -0.01 0.02 -0.15 -0.01 0.02 -0.04 -0.04 -0.09 0.06 0.03 0.03 -0.04 -0.12 0.05 -0.04 -0.00 -0.03 0.02 0.01 0.01 0.04 0.19 -0.08 -0.05 -0.13 0.01 -0.01 -0.04 0.02 0.00 0.02 0.07 -0.03 0.06 0.02 -0.01 -0.08 0.03 0.10 -0.00 -0.01 0.02 0.02 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.19 0.24 0.05 -0.07 -0.09 -0.09 0.45 0.06 -0.07 -0.01 -0.14 -0.07 0.63 0.14 -0.09 -0.02 -0.00 0.09 0.04 -0.00 0.02 0.08 -0.04 0.06 0.00 -0.01 -0.00 -0.03 -0.00 0.00 -0.01 0.03 0.00 -0.01 0.00 0.01 -0.02 -0.02 0.00 0.03 0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.03 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.02 -0.01 0.03 -0.10 -0.00 -0.00 0.02 0.01 -0.01 0.04 0.01 -0.09 0.07 -0.00 -0.00 -0.05 0.04 -0.02 0.02 -0.06 0.07 -0.04 0.02 0.03 0.10 -0.04 0.02 0.01 -0.01 -0.02 0.01 0.01 -0.00 -0.01 -0.05 -0.11 0.05 -0.03 0.07 -0.04 0.02 -0.01 -0.01 -0.00 0.00 0.01 0.06 -0.08 0.01 0.01 0.01 -0.03 0.00 -0.01 0.01 0.37 0.47 0.17 -0.26 -0.35 -0.20 -0.11 0.09 0.00 0.02 -0.26 -0.13 0.35 0.16 -0.08 0.01 -0.00 -0.01 -0.01 0.01 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.09 0.07 0.06 -0.02 -0.02 -0.00 -0.04 -0.03 -0.01 0.01 0.03 -0.00 -0.01 0.01 -0.04 -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 -0.02 0.02 -0.07 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.03 0.01 0.05 -0.06 0.16 -0.04 0.04 -0.12 0.01 0.02 0.01 0.00 -0.02 -0.01 0.02 0.02 -0.00 0.04 -0.06 -0.07 0.06 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 0.11 -0.40 -0.26 -0.13 0.44 0.02 0.32 0.30 0.14 -0.25 -0.35 0.10 0.07 -0.10 0.25 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.04 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.03 0.02 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.04 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.09 -0.06 0.03 0.02 0.06 -0.01 0.01 -0.04 0.03 0.03 0.05 -0.02 -0.00 -0.02 -0.06 -0.01 0.01 0.00 0.01 -0.08 0.05 0.00 -0.00 -0.00 -0.11 -0.08 0.04 0.00 0.06 -0.03 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.05 0.05 -0.01 -0.02 0.01 -0.01 0.00 -0.00 0.02 -0.17 -0.24 -0.08 0.36 0.41 0.09 0.38 0.12 -0.09 -0.03 0.20 0.13 0.50 0.16 -0.10 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 0.02 -0.00 0.04 -0.07 -0.00 -0.03 -0.04 -0.02 0.04 0.05 -0.02 -0.00 0.02 -0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.08 0.07 -0.04 -0.00 -0.01 0.00 0.01 0.00 0.01 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.17 0.05 0.10 0.14 -0.07 -0.09 -0.02 0.01 0.03 0.22 0.15 -0.10 -0.08 -0.05 0.07 -0.14 -0.05 0.04 0.02 0.13 -0.08 0.05 -0.00 -0.00 0.15 -0.06 -0.07 0.16 -0.00 -0.00 -0.01 0.02 -0.08 -0.19 -0.17 0.09 -0.04 -0.09 0.05 -0.09 0.05 0.06 0.00 -0.01 0.03 -0.06 0.04 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.22 -0.23 -0.02 -0.23 -0.33 -0.07 -0.07 0.13 -0.06 -0.23 -0.25 0.02 0.06 -0.09 0.05 -0.31 0.15 0.10 0.07 0.01 0.01 0.10 -0.05 0.07 0.03 -0.05 -0.01 0.09 -0.01 -0.03 0.02 -0.03 -0.00 -0.01 -0.01 0.00 0.02 0.03 -0.01 -0.01 0.00 -0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.05 -0.00 -0.04 -0.05 -0.04 -0.02 -0.01 0.01 0.03 0.01 -0.01 -0.11 -0.01 0.02 0.02 -0.01 -0.01 0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.02 0.01 0.00 -0.02 0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 0.13 -0.09 0.03 0.03 0.00 -0.00 -0.00 0.01 -0.01 0.08 0.08 0.07 0.14 0.24 0.10 0.11 0.04 -0.00 0.62 0.61 -0.03 -0.03 -0.03 0.02 -0.04 0.02 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.19 0.02 0.06 -0.06 0.07 0.00 0.02 0.02 0.00 -0.04 -0.05 0.02 0.01 -0.01 0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.02 0.02 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.05 0.01 -0.00 -0.02 0.01 -0.01 0.01 0.03 -0.02 -0.01 -0.00 0.00 0.01 -0.05 0.02 -0.00 -0.00 0.00 0.00 -0.04 0.02 0.00 -0.00 0.02 -0.03 0.05 -0.02 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.10 0.09 -0.02 -0.02 -0.00 0.00 0.01 -0.01 0.02 0.05 0.04 0.10 -0.05 -0.10 -0.09 -0.52 -0.11 0.09 0.56 0.20 -0.21 0.38 0.07 -0.05 0.04 -0.02 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.26 -0.03 -0.08 -0.01 -0.05 0.01 -0.02 -0.03 -0.00 0.04 0.06 -0.02 -0.01 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.02 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.07 -0.04 -0.01 -0.03 0.01 0.03 -0.03 -0.06 0.04 0.00 0.02 -0.02 0.02 -0.02 0.01 -0.03 0.00 0.00 0.02 -0.04 0.02 -0.02 0.01 -0.01 -0.03 0.07 -0.04 -0.01 0.02 -0.08 0.09 -0.06 0.03 -0.03 0.03 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.10 0.08 -0.02 -0.02 -0.00 -0.00 0.00 -0.01 0.02 0.13 0.16 0.08 -0.00 -0.05 -0.08 0.50 0.12 -0.09 0.43 0.08 -0.21 -0.47 -0.06 0.04 -0.19 0.09 0.04 0.06 0.00 0.02 0.07 -0.04 0.05 0.04 -0.06 0.01 0.24 -0.02 -0.08 -0.00 -0.05 0.01 -0.03 -0.04 -0.01 0.06 0.05 -0.02 0.02 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.04 -0.17 0.10 0.01 0.10 -0.04 -0.05 0.03 0.03 -0.01 -0.01 -0.01 0.01 -0.09 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.02 0.08 -0.04 -0.00 0.04 0.06 -0.03 0.03 -0.05 0.20 -0.03 -0.07 0.04 -0.01 -0.04 0.02 0.02 -0.02 -0.00 -0.01 0.01 -0.05 -0.04 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.04 0.07 0.01 -0.09 -0.13 -0.04 0.49 0.15 -0.09 0.19 -0.02 -0.13 -0.23 -0.09 0.06 0.48 -0.23 -0.09 -0.17 -0.01 -0.08 -0.19 0.11 -0.13 -0.10 0.16 -0.05 0.10 -0.00 -0.03 -0.00 -0.02 0.00 -0.02 -0.02 -0.01 0.03 0.02 -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 -0.00 0.03 -0.02 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.03 0.02 -0.01 0.02 -0.00 0.01 0.03 -0.02 -0.03 -0.00 0.00 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.01 0.03 -0.02 0.00 -0.00 0.00 0.02 -0.02 0.01 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.01 -0.02 -0.00 0.01 -0.02 0.01 -0.06 -0.00 -0.01 0.04 0.01 -0.03 -0.05 -0.03 -0.00 0.00 0.05 0.11 0.07 0.04 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 -0.54 0.03 0.17 0.70 -0.05 -0.21 0.16 0.14 0.06 -0.11 -0.12 0.02 0.04 -0.01 0.07 -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 -0.01 0.01 -0.03 -0.00 0.00 -0.01 -0.01 -0.00 0.04 0.01 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 -0.02 0.12 -0.12 0.07 -0.04 0.04 -0.02 0.03 0.16 -0.10 -0.14 -0.04 0.03 0.03 -0.05 -0.07 0.00 -0.00 0.00 0.06 0.14 -0.07 0.01 -0.01 0.01 0.05 -0.09 0.05 -0.15 -0.06 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.02 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.03 -0.02 -0.05 0.12 0.19 0.17 -0.04 -0.11 -0.04 0.01 -0.24 0.38 0.48 0.23 0.02 -0.01 0.03 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.23 -0.02 -0.08 -0.37 0.04 0.11 -0.08 -0.07 -0.03 0.04 0.05 -0.00 -0.03 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.06 0.00 -0.10 -0.10 -0.03 -0.01 -0.02 0.01 0.04 -0.00 -0.01 0.08 -0.03 -0.07 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.02 -0.02 -0.02 -0.00 0.01 0.00 -0.01 -0.00 0.46 0.59 0.34 0.18 0.28 0.13 -0.03 -0.00 0.03 -0.24 0.06 0.26 -0.05 -0.03 0.02 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.09 -0.02 -0.03 0.10 -0.02 -0.03 0.01 0.01 0.02 0.00 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.03 -0.07 0.03 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.02 -0.02 -0.00 0.00 0.09 0.01 -0.01 -0.07 0.05 0.03 0.05 -0.03 0.03 -0.08 -0.05 0.02 -0.01 -0.01 -0.08 -0.05 0.03 0.00 -0.01 0.03 0.07 0.01 -0.01 0.04 0.07 -0.04 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.02 0.03 -0.22 -0.41 -0.30 -0.10 0.02 -0.01 -0.07 0.52 0.52 -0.17 0.03 -0.01 0.05 -0.03 -0.00 -0.06 -0.01 -0.03 -0.05 0.03 -0.03 -0.03 0.06 -0.02 -0.02 -0.00 0.00 -0.08 0.01 0.03 -0.02 -0.01 -0.01 -0.01 -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 0.01 -0.02 0.02 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 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 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.07 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.52 0.82 0.19 0.05 0.01 0.02 0.03 -0.03 0.02 0.02 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.08 0.03 -0.00 0.15 -0.07 -0.13 -0.00 0.00 -0.00 0.04 -0.04 0.03 -0.02 -0.03 -0.02 0.03 -0.01 -0.00 0.00 0.02 -0.01 -0.02 0.04 0.02 -0.07 0.04 -0.01 -0.04 -0.01 0.01 0.01 -0.03 0.15 0.08 -0.02 0.01 -0.02 0.04 -0.02 -0.09 0.03 0.08 0.04 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.11 0.02 0.20 0.32 0.16 -0.19 -0.02 0.02 0.02 -0.20 -0.21 -0.06 0.04 -0.02 0.45 -0.08 0.02 -0.31 -0.05 -0.14 -0.26 0.15 -0.15 -0.16 0.31 -0.06 0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.03 -0.01 0.02 -0.00 -0.00 0.01 0.19 -0.07 -0.02 0.13 -0.06 -0.09 -0.07 0.03 0.01 -0.12 0.07 -0.04 0.04 0.04 0.03 -0.03 0.04 -0.02 -0.01 -0.05 0.03 0.02 -0.05 -0.02 -0.18 0.08 0.03 0.10 0.04 -0.02 -0.01 -0.00 0.06 -0.15 0.03 -0.01 0.02 -0.09 0.05 -0.05 0.02 0.05 0.02 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.07 0.18 -0.08 -0.30 -0.50 -0.24 0.33 0.01 -0.03 -0.01 0.22 0.23 0.13 -0.08 0.04 0.29 -0.06 0.01 -0.09 -0.04 0.01 -0.04 0.05 -0.04 -0.04 0.08 0.06 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.02 -0.02 0.03 -0.02 -0.00 0.02 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 -0.03 0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.02 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 0.05 -0.04 -0.00 -0.07 -0.01 0.02 -0.07 -0.08 0.00 -0.03 -0.05 -0.02 -0.02 -0.02 -0.00 -0.01 0.00 0.01 -0.03 0.03 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.47 0.02 -0.08 0.36 0.06 -0.15 0.39 0.09 0.07 0.29 0.20 -0.20 0.29 0.42 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 0.04 -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 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.02 0.04 -0.03 -0.00 -0.09 -0.03 0.01 0.10 0.03 -0.02 -0.03 -0.04 -0.01 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.02 0.02 -0.01 -0.00 0.00 0.06 -0.05 -0.02 0.07 0.00 0.06 0.07 -0.02 0.02 0.03 -0.07 0.07 0.49 0.01 -0.08 0.42 0.02 -0.17 -0.41 0.01 0.12 -0.35 0.02 0.13 -0.18 -0.36 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -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 -0.01 0.03 -0.02 0.00 0.01 -0.00 -0.00 0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.04 0.03 -0.01 0.00 -0.00 0.01 -0.01 -0.04 0.03 0.02 -0.09 0.05 -0.09 -0.01 0.00 0.00 0.02 0.01 -0.00 -0.02 -0.01 0.00 -0.01 -0.03 0.02 0.03 0.05 0.02 -0.02 0.02 -0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.32 -0.23 -0.08 0.36 0.02 0.34 0.40 -0.09 0.13 0.17 -0.40 0.38 -0.08 -0.00 0.01 -0.07 -0.00 0.03 0.08 -0.00 -0.02 0.07 -0.00 -0.02 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.02 -0.06 0.04 -0.02 -0.01 0.03 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.00 0.06 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.06 -0.04 -0.01 0.00 -0.00 -0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 0.02 0.01 0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.43 0.32 0.12 -0.35 -0.12 0.10 0.41 0.02 0.14 -0.19 0.27 0.48 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 0.01 -0.01 0.01 -0.00 0.00 0.00 0.26 -0.07 -0.06 -0.01 0.01 -0.01 -0.07 0.02 0.03 0.26 0.04 -0.02 -0.06 -0.03 -0.01 -0.26 -0.08 0.08 -0.12 0.08 -0.05 -0.00 0.00 -0.00 -0.09 0.04 0.04 -0.07 -0.09 0.05 -0.00 0.02 -0.03 0.14 0.02 -0.02 -0.04 0.05 -0.02 0.02 -0.01 -0.01 0.02 0.01 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 -0.20 0.15 0.03 0.18 0.13 0.23 0.20 -0.10 -0.01 -0.00 -0.01 0.11 0.09 -0.05 -0.11 0.08 0.03 0.09 0.00 0.09 -0.35 -0.22 -0.13 0.08 -0.05 -0.45 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 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 0.01 -0.02 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.02 -0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.05 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.01 0.01 0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.05 -0.02 -0.01 0.14 0.18 -0.60 0.10 0.67 0.08 0.02 -0.10 0.31 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -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 -0.02 -0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.03 -0.01 -0.04 -0.03 -0.11 0.03 -0.37 0.19 0.35 0.44 0.06 -0.20 0.16 -0.24 0.60 -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 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.00 0.01 -0.10 0.01 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.01 -0.01 0.02 -0.04 0.15 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.06 -0.04 0.01 -0.05 0.03 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.01 -0.01 -0.01 -0.04 -0.02 0.01 0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.46 0.32 0.14 0.47 0.14 -0.03 -0.29 0.12 -0.14 0.23 -0.40 -0.21 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 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 0.01 -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 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.06 -0.01 -0.00 0.03 -0.00 -0.01 0.06 -0.07 0.07 -0.02 -0.05 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.14 0.37 0.45 -0.07 0.54 -0.22 -0.15 -0.16 -0.20 0.17 -0.33 0.06 0.12 0.07 0.15 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.00 0.04 0.03 -0.07 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.12 -0.37 0.57 -0.56 0.14 0.40 -0.01 -0.00 0.00 -0.02 0.02 0.03 -0.04 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.04 0.05 -0.01 0.06 -0.02 -0.03 -0.04 -0.05 0.03 -0.08 0.02 0.02 0.02 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -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 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 0.02 -0.05 -0.02 0.01 -0.04 -0.00 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.04 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.21 0.30 -0.17 0.32 -0.09 0.17 0.30 0.39 -0.18 0.55 -0.15 -0.17 -0.17 -0.14 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.10 -0.04 0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 0.02 -0.17 0.09 -0.01 0.02 -0.01 -0.14 0.08 -0.03 0.11 0.06 -0.03 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.10 0.10 -0.05 0.01 -0.00 -0.02 -0.15 -0.10 0.06 0.24 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.07 -0.02 -0.10 0.24 0.11 -0.07 -0.55 -0.09 0.08 0.00 -0.01 -0.01 -0.54 -0.16 0.10 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.01 -0.01 0.01 -0.02 0.03 0.00 0.01 -0.02 -0.03 0.03 -0.04 0.01 -0.05 -0.06 -0.08 0.08 -0.13 0.02 0.05 0.03 0.06 -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 -0.01 0.01 -0.06 -0.00 -0.00 0.00 0.02 -0.02 0.02 -0.02 0.02 -0.03 -0.10 0.05 0.01 -0.08 0.27 -0.14 0.01 -0.03 0.02 -0.04 0.40 -0.22 -0.02 -0.15 0.08 0.00 -0.01 -0.00 0.03 -0.03 0.10 -0.08 -0.32 0.17 0.17 -0.09 -0.00 0.14 -0.36 0.19 0.07 0.19 -0.10 -0.01 0.00 0.02 -0.03 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 0.10 -0.01 -0.14 -0.13 0.01 0.05 -0.15 0.07 0.00 0.01 0.01 -0.27 0.14 -0.07 -0.01 0.00 0.02 -0.10 0.00 -0.02 0.10 -0.05 0.04 -0.06 0.07 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.06 0.00 -0.00 0.00 0.04 -0.00 -0.03 -0.03 0.02 -0.03 -0.12 0.05 0.03 -0.23 -0.04 0.02 0.03 0.01 -0.01 -0.25 -0.06 0.06 0.37 0.09 -0.06 0.00 0.00 0.00 0.04 -0.03 0.10 0.13 0.10 -0.06 0.18 -0.09 -0.02 0.24 -0.06 0.02 -0.30 -0.05 0.03 -0.01 0.00 0.02 -0.03 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 0.05 0.00 -0.06 -0.03 0.00 -0.53 -0.11 0.09 0.00 -0.02 -0.01 0.29 0.09 -0.05 -0.01 0.00 0.02 -0.11 0.00 -0.02 0.10 -0.05 0.04 -0.07 0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.05 0.03 -0.01 -0.06 0.04 -0.04 -0.32 0.15 0.06 0.12 -0.05 0.03 -0.01 0.00 -0.00 0.15 -0.10 0.06 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.03 0.02 -0.03 0.03 -0.02 0.53 -0.27 -0.01 -0.13 0.13 -0.07 0.10 -0.03 0.01 -0.00 -0.00 0.03 -0.09 0.05 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.04 0.00 0.06 0.04 -0.00 0.24 0.10 -0.06 -0.00 0.00 0.00 -0.04 -0.07 0.04 -0.07 0.03 0.05 -0.28 0.01 -0.05 0.28 -0.14 0.11 -0.17 0.20 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 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 -0.05 0.00 -0.00 0.02 0.07 0.05 -0.45 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.04 -0.02 -0.07 -0.01 0.01 -0.04 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.13 -0.06 0.71 -0.03 0.02 0.03 0.00 -0.01 -0.01 0.05 0.03 0.05 -0.02 0.01 0.01 -0.02 -0.01 0.00 -0.20 0.10 0.25 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 0.14 -0.13 -0.19 0.14 -0.12 0.05 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 0.05 0.07 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.07 0.08 -0.43 0.01 0.00 -0.03 -0.02 0.04 -0.10 0.04 -0.01 -0.10 0.05 -0.03 -0.02 0.05 -0.02 0.01 -0.00 0.00 -0.00 0.09 -0.07 0.04 -0.08 0.01 -0.00 0.00 -0.00 -0.00 0.09 -0.14 0.79 -0.01 0.01 -0.01 -0.11 0.06 -0.03 -0.06 0.05 -0.03 0.04 -0.01 0.00 -0.05 0.03 0.05 0.02 -0.01 0.01 -0.01 -0.00 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 0.13 0.06 -0.03 -0.01 0.01 0.02 -0.02 -0.02 0.02 0.11 -0.09 0.03 0.06 -0.01 0.03 -0.02 0.01 -0.01 0.04 -0.06 0.03 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.11 0.42 -0.30 0.15 0.17 0.48 0.49 -0.35 -0.27 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.12 0.59 0.18 0.19 0.01 -0.40 -0.54 -0.33 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.63 -0.35 -0.30 -0.26 0.37 -0.42 0.00 -0.01 0.00 0.02 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.06 -0.02 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.44 -0.38 0.22 0.25 0.68 0.02 -0.09 0.07 -0.05 -0.04 -0.14 0.14 -0.10 -0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.04 0.07 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.15 0.13 -0.06 -0.07 -0.18 0.06 -0.28 0.22 -0.16 -0.16 -0.48 0.53 -0.37 -0.29 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.08 -0.02 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 -0.16 0.66 0.20 0.00 -0.01 -0.02 0.61 0.35 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.03 0.03 -0.03 0.07 -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 0.05 -0.22 0.19 0.07 0.08 0.21 -0.13 0.57 -0.40 -0.17 -0.19 -0.53 -0.06 0.04 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.06 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.46 -0.25 -0.23 0.29 -0.42 0.49 -0.00 0.01 -0.01 -0.21 0.23 -0.27 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.01 -0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.30 0.08 -0.37 -0.01 0.82 -0.25 -0.16 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 0.08 0.01 -0.01 0.03 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 0.02 -0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 0.55 -0.46 -0.17 -0.20 -0.50 -0.05 0.22 -0.16 -0.08 -0.09 -0.23 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.04 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.18 -0.10 -0.09 0.14 -0.20 0.24 -0.00 0.01 -0.01 0.47 -0.49 0.60 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.02 0.01 0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.27 0.96 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.04 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.07 0.03 -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 0.01 -0.01 -0.13 0.40 -0.21 -0.00 0.00 -0.00 -0.22 0.75 -0.39 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -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 -0.01 0.04 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.23 0.75 -0.38 -0.00 0.00 -0.00 0.12 -0.40 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 -0.01 -0.02 0.00 -0.00 -0.00 17 17 9 9 9 8 8 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 1 298.150 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 39 40 17 17 9 9 9 8 8 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 34.96885 34.96885 18.99840 18.99840 18.99840 15.99491 15.99491 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 411.03643 0.99997 -0.00463 0.00642 0.00462 0.99999 0.00137 -0.00642 -0.00134 0.99998 asymmetric 1 0.01346 0.00532 0.00432 0.28052 0.11085 0.09005 749508.0 29.92 41.03 52.73 64.03 71.06 84.55 97.74 102.58 134.76 147.89 166.78 178.67 224.17 233.45 249.90 259.18 272.35 286.92 304.91 320.78 364.24 382.17 395.22 428.25 448.75 477.44 511.12 548.41 557.21 603.00 629.01 686.19 694.46 707.48 726.11 773.56 810.34 838.21 887.20 897.62 948.92 964.37 988.34 1006.14 1041.60 1075.20 1092.98 1130.81 1151.95 1170.58 1208.53 1218.33 1241.25 1260.25 1277.93 1339.99 1400.53 1416.66 1432.83 1471.18 1480.92 1517.56 1527.29 1538.69 1575.79 1598.38 1673.83 1691.29 1697.49 1719.13 1737.96 1790.68 1795.59 1842.63 1847.16 1855.95 1906.49 1916.05 1935.50 1957.52 1964.13 1978.21 1990.77 2012.75 2036.23 2037.96 2081.52 2090.67 2097.11 2116.25 2118.12 2137.53 2143.50 2164.87 2190.38 2331.29 2367.69 2374.69 2455.73 2469.01 4376.68 4388.31 4433.57 4442.48 4474.51 4476.85 4487.79 4504.92 4527.69 4531.44 4533.04 4567.58 4625.54 4627.77 0.285473 0.310511 0.311455 0.227772 -2190.099349 -2190.074311 -2190.073367 -2190.157050 194.848 90.657 176.126 0.000 0.000 0.000 0.889 2.981 43.931 0.889 2.981 35.994 193.071 84.696 96.200 1 0.593 1.986 6.557 2 0.593 1.984 5.930 3 0.594 1.982 5.432 4 0.595 1.980 5.048 5 0.595 1.978 4.842 6 0.596 1.974 4.498 7 0.598 1.970 4.212 8 0.598 1.968 4.117 9 0.603 1.954 3.582 10 0.605 1.947 3.401 11 0.608 1.936 3.167 12 0.610 1.929 3.034 13 0.620 1.896 2.600 14 0.622 1.889 2.523 15 0.627 1.875 2.395 16 0.629 1.867 2.327 17 0.633 1.855 2.235 18 0.638 1.841 2.138 19 0.643 1.823 2.027 20 0.649 1.806 1.935 21 0.664 1.757 1.708 22 0.671 1.736 1.625 23 0.677 1.720 1.567 24 0.691 1.678 1.430 25 0.700 1.651 1.352 26 0.714 1.612 1.251 27 0.731 1.564 1.143 28 0.751 1.510 1.035 29 0.756 1.497 1.011 30 0.782 1.429 0.895 31 0.797 1.389 0.836 32 0.833 1.301 0.718 33 0.839 1.288 0.703 34 0.847 1.268 0.679 35 0.860 1.240 0.647 36 0.893 1.167 0.570 37 0.919 1.111 0.517 38 0.939 1.069 0.481 39 0.976 0.997 0.422 0.347098e+27 26.540452 61.111648 0.646101e+11 10.810301 24.891637 0.100000e+01 0.000000 0.000000 0.327548e+09 8.515274 19.607144 0.164012e+08 7.214877 16.612868 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9656 -2.0313 5.3507 6.9629 -166.1418 -162.8270 -172.2311 -15.5904 3.4307 -1.5810 0.9249 4.2396 -5.1644 -15.5904 3.4307 -1.5810 133.5285 -30.2321 17.1549 20.9951 30.6916 30.9312 49.0337 -11.9186 -9.5874 5.5827 -9848.1806 -3306.0945 -1166.2683 -116.9305 73.5502 -100.6404 -9.3727 -34.8335 -41.0801 -2321.1321 -1666.2809 -780.4241 -33.8442 35.8326 -76.9082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2190.3848216 2.186E-9 3.959E-6 0.2854725 0.3105106 -2190.074311 -2190.0733668 -2190.1570497 -1.6983798,5.2454904,-3.5471106,10.7205254,-3.6397914,-2.2689965 C01 [X(C15H14Cl2F3N3O3)] 1.5136957 0.7157947 -2.1681256 -0.7154641 0.2952146 -0.2047058 0.3632929 -0.5002176 0.0944018 -0.2244545 0.0893736 -0.3139683 -0.9912962 -0.3676263 0.1150477 -0.3293792 -0.2635872 0.0648527 0.1502396 0.089779 -0.1132922 -1.1715339 0.6097552 -0.4531788 0.5613423 -0.6992092 0.3712128 -0.493856 0.4089085 -0.4493071 -0.5180368 0.0384896 -0.0266576 -0.1452326 -1.3266799 -0.0507563 -0.0382964 0.1779879 -0.3707768 -1.3390378 0.0230931 0.070038 0.040779 -0.4697419 -0.0471786 0.2849081 -0.0612396 -0.4134325 -1.3759905 -0.7260088 0.2748325 -0.8325882 -1.147062 0.3586727 0.2764533 0.2655677 -1.0531441 -0.6936752 -0.0601946 0.2609303 -0.0825056 -0.6029259 0.1190268 -0.0401902 0.0895816 -2.4087323 -0.6833357 -0.1637973 -0.2175601 -0.2073699 -0.6514965 -0.0907273 0.1881538 0.2142569 -1.791702 -0.8560585 -0.3161196 -0.4586716 -0.6163315 -0.4988417 -0.4014688 0.1022043 0.2122238 -0.841189 -1.4331087 -0.6636584 0.3161489 -0.5754831 -0.7100028 0.1926342 -0.4669705 -0.3290868 -1.2701692 -0.6867647 -0.1596499 -0.1663792 0.0327475 -0.2821905 -0.0802887 -0.7478585 -0.4567663 -0.2517911 -0.1617952 -0.3342992 0.1485015 -0.235501 -0.1330526 -0.0109891 0.14897 -0.0627127 -0.1285624 -0.042772 0.0389663 -0.0339409 0.0716879 0.078927 -0.0216244 0.021798 0.0085198 0.1306939 0.9968585 0.3573969 0.0614556 0.6811244 0.3038488 0.0843998 -0.1574635 -0.0037138 -0.1001062 0.0207769 0.0671991 -0.0874581 -0.0910164 -0.1547816 -0.033736 -0.026845 -0.0658195 -0.0690906 0.7171472 -0.5069724 0.1453701 -0.619636 0.5574117 -0.1723639 0.1254073 -0.0951794 0.1844697 1.3816757 0.4952583 -0.2430029 0.4581961 0.7813369 -0.0584769 0.2881196 -0.0066513 3.1377682 1.3258329 0.483043 -0.1405505 0.4886451 0.3839304 -0.2145 -0.1684041 -0.289682 0.1153945 0.6811818 0.2814003 0.0365702 0.2150845 0.3310849 0.0131198 0.3078854 0.1484245 1.2228008 1.2292224 -0.6323763 0.4647906 -0.4868463 0.7682572 -0.4093262 0.5614497 -0.4460733 0.5026741 -0.5797433 0.118221 -0.1135931 -0.095922 -0.1705017 -0.0037419 0.030194 0.0593664 -0.1496603 2.4949046 0.2430769 0.1363552 0.4097367 2.2636922 0.2502761 0.2417453 0.2487253 1.0345826 -0.1261232 -0.0965205 0.0984202 -0.0978566 -0.0371351 0.0435783 0.0049496 0.0098244 -0.0523137 1.2297491 0.7569183 -0.07153 0.8740289 1.0388113 -0.2673227 -0.567025 -0.5274239 2.4173079 0.9720873 0.3335713 0.0826485 0.3642145 0.7245357 -0.0122007 0.1873892 0.1425408 0.3866567 -0.1250447 -0.0236001 -0.0372111 0.0287944 -0.0460235 0.0566034 -0.0631073 -0.018729 0.0616608 -0.0305544 -0.0064645 -0.062035 -0.0377577 0.0009398 -0.0507251 -0.0452515 -0.0296504 0.0738067 0.0511635 -0.0003131 0.0540967 0.0251574 0.0151506 0.099089 0.0274388 0.0568759 0.016182 0.1202717 -0.0229643 0.011381 -0.0328392 0.1010768 0.0632137 0.0084372 0.0557459 0.171068 -0.0096738 0.0385161 -0.0250627 0.0049007 0.0305421 0.0417714 -0.0250527 0.0355962 0.0110466 0.1225643 -0.0279252 0.0056854 -0.0121056 0.124234 0.0612131 -0.0137157 0.0643759 0.1773121 0.0481703 -0.0019694 -0.0127319 -0.0230051 0.040719 -0.0149019 -0.0034221 0.003329 0.0531042 0.0988351 -0.0180226 0.0405743 -0.0532302 -0.0473966 -0.0108663 0.0774967 -0.0257023 0.0635633 0.0682528 -0.0352438 -0.0758004 -0.0435873 0.1211261 -0.0240387 -0.0218892 0.0023596 -0.0392023 -0.0434583 0.0361499 0.0332605 0.0521852 0.0817241 0.0450794 0.0477247 0.0729617 0.0723185 0.021393 -0.0116668 -0.0289581 -0.0438772 -0.0374281 0.0877465 -0.0306426 0.1340974 -0.0170343 -0.0483702 0.0290154 0.0811515 -0.0257426 0.020575 -0.0428311 0.0250582 -0.1359901 -0.0155627 0.0592403 -0.0171287 0.028038 0.0282331 -0.0342064 0.1102234 0.0224767 0.1275633 0.009132 0.0376559 0.0542886 0.0407215 0.0795173 0.0553233 -0.0710903 0.074767 -0.0981891 -0.0890983 -0.045146 -0.1070522 -0.0469906 -0.0918548 -0.010766 -0.0679597 -0.0688214 -0.0653756 0.0965926 386.7102977|35.5560782|296.751871|4.2950916|-36.9512473|293.9645629 0.000001938 -0.000000557 -0.000006537 0.000000685 0.000000383 -0.000002961 -0.000001275 0.000001037 0.000003867 -0.000001952 0.000011875 0.000002403 -0.000004117 0.000004639 0.000006079 -0.000006599 -0.000006966 -0.000003201 -0.000000090 0.000005354 -0.000004088 -0.000003230 0.000000540 -0.000001096 0.000009141 0.000002887 0.000003698 0.000001202 -0.000000903 0.000000721 0.000000551 -0.000005119 -0.000004266 0.000003304 -0.000006176 0.000001185 -0.000005536 -0.000001693 -0.000009357 -0.000003903 -0.000000049 0.000002307 0.000001925 -0.000000064 -0.000000706 0.000002048 -0.000005882 -0.000004161 -0.000003607 -0.000000498 0.000011932 0.000000016 -0.000001214 -0.000002383 -0.000002327 0.000001332 0.000011313 0.000004366 0.000002307 0.000004091 -0.000002127 0.000002689 0.000000183 0.000001477 -0.000009077 0.000004720 0.000003568 -0.000001472 0.000002141 -0.000001999 0.000006910 -0.000009901 0.000000160 0.000004797 -0.000001076 0.000006499 -0.000002393 -0.000000871 0.000002289 -0.000001560 -0.000001506 0.000001483 -0.000003908 -0.000002960 0.000001985 -0.000001613 0.000000175 0.000001354 -0.000001539 -0.000003374 0.000001055 0.000001055 0.000002550 -0.000002064 0.000006048 0.000003387 0.000003284 -0.000001990 0.000004640 0.000001984 0.000000847 0.000004473 0.000001484 -0.000002021 0.000002914 -0.000001898 -0.000003384 -0.000005582 -0.000001663 0.000000370 -0.000004869 -0.000003343 0.000001568 -0.000002203 -0.000002401 0.000002998 -0.000000684 -0.000003667 0.000000440 -0.000000998 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9443,1.7529,-.8806;-3.7863,-2.8208,.3698;1.209,-3.1103,1.0846;4.2528,2.4956,.5068;5.7463,.9097,.3141;-1.898,2.305,-.3665;2.284,-.3942,1.8977;-2.4337,1.598,1.709;1.755,-.7904,-.3538;3.5416,.3634,.0501;2.2535,-.3783,-1.5882;-1.942,-1.0726,-.6751;-3.061,-.2336,-1.2474;.4413,-1.3015,-.2352;-.6256,-.6417,-.8337;-3.6343,.6896,-.1648;2.4881,-.2965,.6965;-2.1527,-2.2168,.1061;3.3183,.3098,-1.3262;.1817,-2.4414,.5173;-1.1053,-2.9147,.6975;4.4786,1.1644,.7563;4.2075,.9273,-2.3374;-2.5933,1.5846,.5043;-.8584,3.2049,.1532;.4483,2.47,.3778;-3.8704,-.8571,-1.6279;-2.6785,.3704,-2.0697;-.427,.2494,-1.413;-4.1234,.1247,.6241;-1.2724,-3.8046,1.2894;4.411,.9794,1.8258;4.3162,1.9981,-2.151;3.7797,.7765,-3.3277;5.2002,.4728,-2.3004;-.7688,3.9634,-.6223;-1.2338,3.6649,1.0671;.33,1.6648,1.1045;.8318,2.0548,-.556;1.1861,3.1781,.7652; Gaussian 16 16-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H14Cl2F3N3O3)] 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 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9443,1.7529,-.8806;-3.7863,-2.8208,.3698;1.209,-3.1103,1.0846;4.2528,2.4956,.5068;5.7463,.9097,.3141;-1.898,2.305,-.3665;2.284,-.3942,1.8977;-2.4337,1.598,1.709;1.755,-.7904,-.3538;3.5416,.3634,.0501;2.2535,-.3783,-1.5882;-1.942,-1.0726,-.6751;-3.061,-.2336,-1.2474;.4413,-1.3015,-.2352;-.6256,-.6417,-.8337;-3.6343,.6896,-.1648;2.4881,-.2965,.6965;-2.1527,-2.2168,.1061;3.3183,.3098,-1.3262;.1817,-2.4414,.5173;-1.1053,-2.9147,.6975;4.4786,1.1644,.7563;4.2075,.9273,-2.3374;-2.5933,1.5846,.5043;-.8584,3.2049,.1532;.4483,2.47,.3778;-3.8704,-.8571,-1.6279;-2.6785,.3704,-2.0697;-.427,.2494,-1.413;-4.1234,.1247,.6241;-1.2724,-3.8046,1.2894;4.411,.9794,1.8258;4.3162,1.9981,-2.151;3.7797,.7765,-3.3277;5.2002,.4728,-2.3004;-.7688,3.9634,-.6223;-1.2338,3.6649,1.0671;.33,1.6648,1.1045;.8318,2.0548,-.556;1.1861,3.1781,.7652; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/carfentrazone-ethyl/gauss #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 carfentrazone-ethyl CONF110 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 39 40 35 35 19 19 19 16 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 1 1 1 0 0 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 698 A 672 A 672 1082 698 105 105 2837.9162024146 40 40 40 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 -0.0542798080 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.880860 0.000000 8.085481 5.054410 0.000000 9.330839 9.638974 6.405047 0.000000 10.790167 10.236668 6.110745 2.186925 0.000000 3.138304 5.511945 6.409745 6.215512 7.800406 0.000000 8.036024 6.713511 3.032178 3.763190 4.024364 5.468294 0.000000 3.610225 4.811316 5.985522 6.852763 8.326558 2.257183 5.124525 0.000000 7.185145 5.945666 2.783633 4.216413 4.389460 4.788173 2.346540 5.244472 0.000000 8.649130 7.996165 4.310188 2.293607 2.286673 5.790776 2.359889 6.322958 2.164851 0.000000 7.539971 6.802836 3.962188 4.079914 4.180580 5.091954 3.486134 6.061950 1.393669 2.212116 0.000000 4.127890 2.747566 4.144530 7.246054 8.001135 3.392004 4.993889 3.613595 3.721615 5.714713 4.349519 0.000000 2.761792 3.136085 5.652093 8.001127 9.017416 2.927969 6.203777 3.533988 4.929709 6.755298 5.327374 1.511182 0.000000 6.224967 4.532819 2.367064 5.431060 5.773586 4.300771 2.961144 4.522442 1.414553 3.530609 2.442769 2.434320 3.798793 0.000000 4.938359 4.023252 3.624833 5.953066 6.657743 3.243545 3.998495 3.840699 2.433015 4.376866 2.987978 1.394188 2.503753 1.389874 0.000000 1.832732 3.554144 6.281541 8.119113 9.395420 2.380095 6.360453 2.403756 5.592022 7.186535 6.150862 2.495975 1.534001 4.536524 3.357419 0.000000 7.869446 6.770992 3.115126 3.308495 3.495284 5.209267 1.222388 5.370138 1.372769 1.401101 2.298166 4.702067 5.880067 2.463229 3.486524 6.260870 0.000000 4.952263 1.761494 3.613375 7.962287 8.497784 4.553583 5.120166 4.147391 4.185181 6.251834 5.066132 1.401361 2.567142 2.771828 2.386674 3.273520 5.056974 0.000000 8.399515 7.946832 4.685992 3.001832 2.990923 5.666753 3.458224 6.630035 2.144838 1.395379 1.294574 5.477778 6.402879 3.473312 4.086863 7.059190 2.268963 6.194139 0.000000 6.769191 3.988783 1.350756 6.399081 6.498919 5.256910 3.242933 4.957549 2.441208 4.401596 3.603052 2.793808 4.301577 1.390334 2.390770 4.983037 3.154704 2.380940 4.561363 0.000000 6.246171 2.702597 2.354507 7.616846 7.855985 5.385715 4.390955 4.811650 3.714606 5.723459 4.789488 2.444850 3.846538 2.421592 2.782275 4.486732 4.445996 1.390645 5.836160 1.383007 0.000000 9.582117 9.183609 5.391739 1.373061 1.366551 6.574444 2.923741 6.991077 3.531526 1.420605 3.581524 6.948166 7.925549 4.833566 5.642941 8.178823 2.469782 7.471875 2.532429 5.614451 6.915295 0.000000 9.303778 9.234594 6.083050 3.248326 3.065737 6.562064 4.835585 7.805727 3.591738 2.542033 2.466565 6.676809 7.440900 4.855027 5.299254 8.140726 3.695769 7.503910 1.481387 5.975329 7.224752 3.114582 0.000000 2.733812 4.566027 6.069225 6.906472 8.369010 1.326945 5.444726 1.215337 5.028349 6.271691 5.632307 2.979250 2.567715 4.252631 3.258591 1.527230 5.421810 3.847481 6.318439 4.889714 4.742868 7.088826 7.399906 0.000000 4.457831 6.702864 6.709907 5.172310 6.993980 1.469992 5.086376 2.735728 4.800990 5.238743 5.055268 4.489734 4.317024 4.706124 3.978030 3.759471 4.873821 5.574253 5.292917 5.752839 6.148686 5.745494 6.087247 2.399703 0.000000 5.583711 6.776717 5.676087 3.806864 5.523408 2.467066 3.726099 3.292127 3.587951 3.756845 3.903460 4.401401 4.718659 3.821013 3.507682 4.486832 3.452009 5.367028 3.975841 4.920638 5.613419 4.253421 4.887207 3.170322 1.515841 0.000000 2.919527 2.802489 6.183421 9.043523 9.968673 3.934523 7.107854 4.384881 5.768259 7.696976 6.142755 2.161741 1.090290 4.552787 3.347535 2.142162 6.793231 2.793968 7.289076 4.850923 4.157803 8.914974 8.303058 3.484163 5.361435 5.808939 0.000000 2.908439 4.166780 6.097322 7.694070 8.772163 2.693076 6.399363 3.980701 4.893637 6.571408 5.011703 2.137704 1.089609 3.986689 2.601247 2.155030 5.898352 3.421173 6.043033 4.772790 4.574320 7.735671 6.913704 2.847299 4.035942 4.491704 1.767105 0.000000 4.790650 4.887673 4.494624 5.534578 6.444213 2.735814 4.327168 3.948748 2.638936 4.231197 2.758550 2.141881 2.683058 2.132189 1.081252 3.469715 3.639430 3.371655 3.746754 3.367013 3.863373 5.441244 4.774156 3.186165 3.372557 2.983961 3.623268 2.348496 0.000000 2.364072 2.975606 6.253895 8.706097 9.905713 3.269139 6.553337 2.490574 6.028986 7.690139 6.768460 2.807105 2.181650 4.858869 3.866132 1.086576 6.625300 3.103945 7.695239 5.012998 4.283961 8.665594 8.877996 2.118214 4.513271 5.144036 2.469690 3.066674 4.222406 0.000000 7.005521 2.851894 2.584744 8.416177 8.510987 6.360884 4.964724 5.541879 4.577068 6.487048 5.696666 3.430919 4.731457 3.395064 3.863888 5.281244 5.176769 2.167071 6.696562 2.137448 1.081755 7.618917 8.097740 5.603945 7.113015 6.569779 4.893702 5.539990 4.944934 4.900033 0.000000 9.769645 9.151906 5.246732 2.015815 2.018186 6.809437 2.533022 6.873603 3.864949 2.070857 4.260743 7.129284 8.169918 5.020896 5.921910 8.293044 2.569264 7.500382 3.402608 5.594793 6.845905 1.087537 4.168552 7.153549 5.959635 4.474644 9.158815 8.112207 5.867622 8.660913 7.448160 0.000000 9.350514 9.758402 6.798482 2.704705 3.050590 6.472698 5.122971 7.785952 4.191180 2.849045 3.196657 7.125534 7.760176 5.438067 5.755484 8.298701 4.088421 8.044061 2.127502 6.627438 7.851214 3.028744 1.092355 7.413706 5.791595 4.645294 8.686045 7.182103 5.108862 9.079527 8.760098 4.106262 0.000000 9.113190 9.157282 6.417474 4.228788 4.140972 6.583440 5.559908 8.040494 3.924164 3.411299 2.586211 6.572185 7.221003 5.002644 5.257191 8.060972 4.360437 7.479600 2.106300 6.171236 7.327331 4.161410 1.089183 7.480122 6.286964 5.262818 8.005158 6.592122 4.651880 8.860033 8.235719 5.195980 1.778989 0.000000 10.323109 9.936529 6.342451 3.587497 2.706428 7.581736 5.184640 8.695887 4.153919 2.878921 3.148755 7.486090 8.357959 5.482757 6.110133 9.091607 4.114461 8.190898 2.125388 6.451149 7.760244 3.215951 1.092441 8.357129 7.084631 5.808900 9.192264 7.882789 5.701118 9.777718 8.548492 4.231467 1.769295 1.779156 0.000000 4.731575 7.490934 7.540684 5.352269 7.255967 2.022540 5.887176 3.715093 5.388939 5.656129 5.377507 5.171126 4.822796 5.416004 4.612168 4.374669 5.522118 6.374972 5.527089 6.574460 7.011610 6.104958 6.076509 3.202582 1.088480 2.170640 5.819646 4.318716 3.812565 5.248037 8.015565 6.459780 5.661922 6.177755 7.115512 0.000000 4.606239 7.004668 7.202114 5.637790 7.541907 2.084673 5.435170 2.474629 5.549945 5.893943 5.963182 5.097157 4.888149 5.400651 4.746573 4.016502 5.448213 6.030100 6.140552 6.292301 6.591191 6.243471 6.978103 2.548058 1.089824 2.175374 5.887576 4.772899 4.297381 4.591178 7.472871 6.296987 6.628542 7.265854 7.932667 1.777491 0.000000 5.636225 6.132168 4.855290 4.054168 5.525518 2.745585 2.947284 2.829786 3.191434 3.622096 3.889069 3.977730 4.542498 3.256673 3.160661 4.275269 2.944588 4.714546 4.083433 4.150597 4.816290 4.193157 5.237023 2.985338 2.165476 1.091148 5.609785 4.560961 2.985648 4.736586 5.702202 4.200589 5.157483 5.686313 6.060851 3.077855 2.539193 0.000000 5.793154 6.779013 5.432438 3.609313 5.120561 2.747873 3.758561 4.000310 2.998053 3.251271 3.001064 4.181994 4.568246 3.394095 3.077712 4.686496 3.136947 5.252820 3.133782 4.667990 5.478946 3.976622 3.979970 3.616177 2.163943 1.091561 5.633781 4.177451 2.361858 5.447198 6.493451 4.431707 3.832531 4.243384 4.962738 2.491868 3.081216 1.777997 0.000000 6.505496 7.801693 6.296475 3.152412 5.113203 3.399227 3.904987 4.060764 4.162309 3.739258 4.396083 5.470608 5.807536 4.649928 4.519874 5.503929 3.711171 6.378559 4.140922 5.713894 6.509678 3.859508 4.880752 4.109818 2.134231 1.093499 6.897655 5.554688 3.990396 6.126427 7.421289 4.044692 4.437843 5.407978 5.729779 2.522614 2.486759 1.771463 1.769953 0.000000 C15H14Cl2F3N3O3 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 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6982,-2.2907,.5381;-4.0457,2.4989,-.1375;.8934,3.4186,-.6916;4.5391,-1.8476,-.703;5.8434,-.1417,-.2889;-1.6038,-2.4395,.0369;2.2746,.9538,-1.792;-2.1922,-1.5526,-1.9536;1.6796,1.0176,.4769;3.5886,.1236,-.0162;2.2075,.5181,1.6661;-2.029,.8516,.7392;-3.0533,-.1676,1.1816;.3184,1.3918,.3874;-.6745,.552,.878;-3.5077,-1.0122,-.0157;2.4751,.7363,-.6059;-2.3578,2.0508,.093;3.3454,-.0126,1.351;-.0588,2.578,-.232;-1.3886,2.9252,-.3866;4.6171,-.4794,-.7886;4.2869,-.645,2.304;-2.3656,-1.7009,-.7599;-.4642,-3.1512,-.5596;.7543,-2.2557,-.6644;-3.9316,.3133,1.6129;-2.6148,-.8199,1.9362;-.3838,-.3747,1.3532;-4.0481,-.4142,-.7444;-1.6477,3.8557,-.8737;4.5412,-.1765,-1.8303;4.5169,-1.6674,1.9956;3.834,-.6616,3.2944;5.2229,-.0831,2.3448;-.2989,-3.9825,.1234;-.7757,-3.5371,-1.5301;.5547,-1.3872,-1.2941;1.0786,-1.9154,.3208;1.571,-2.827,-1.1143; 0.2805245 0.1108477 0.0900503 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= 672 RedAO= T EigKep= 1.17D-06 NBF= 672 NBsUse= 670 1.00D-06 EigRej= 4.47D-07 NBFU= 670 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= 683 683 683 683 683 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2190.38482155782 -2190.38482155788 -0.000000000064 -2190.38482156 2 2.183520620459e+03 -1.083942827987e+04 3.627646888387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633396 LenY= 11323145494 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. PT735.600S 2023-03-16T23:44:58.000 -101.56862 -101.55487 -24.71500 -24.71289 -24.71185 -19.18457 -19.13539 -19.12526 -14.41206 -14.40031 -14.36505 -10.39332 -10.33497 -10.32728 -10.28653 -10.27671 -10.25969 -10.25822 -10.24615 -10.22958 -10.21388 -10.20465 -10.20247 -10.19723 -10.18269 -10.16005 -9.48334 -9.46928 -7.24787 -7.23826 -7.23778 -7.23385 -7.22411 -7.22388 -1.28751 -1.25253 -1.22515 -1.12794 -1.12175 -1.05266 -1.04200 -0.98126 -0.92036 -0.88930 -0.87820 -0.85131 -0.80897 -0.78441 -0.78069 -0.76162 -0.74600 -0.72729 -0.68892 -0.66920 -0.65351 -0.64657 -0.63984 -0.61613 -0.58708 -0.58410 -0.57632 -0.56636 -0.55858 -0.54719 -0.53437 -0.51805 -0.50817 -0.50117 -0.49616 -0.49091 -0.48506 -0.47582 -0.46353 -0.45962 -0.45764 -0.45634 -0.44632 -0.44469 -0.44285 -0.43761 -0.43182 -0.43064 -0.42215 -0.41482 -0.40279 -0.39725 -0.39480 -0.39110 -0.38846 -0.38112 -0.37845 -0.37393 -0.35910 -0.35460 -0.34667 -0.33797 -0.33367 -0.32834 -0.32533 -0.31382 -0.30852 -0.29826 -0.28195 -0.27077 -0.24805 -0.05156 -0.04628 -0.03114 -0.01551 -0.00459 0.00342 0.00913 0.01220 0.01514 0.02081 0.02227 0.02554 0.03251 0.03420 0.04318 0.04475 0.04983 0.05138 0.05310 0.05989 0.06374 0.06738 0.07003 0.07621 0.07864 0.08034 0.08314 0.08769 0.09063 0.09344 0.09730 0.10155 0.10459 0.10596 0.10848 0.11040 0.11299 0.11635 0.11688 0.11913 0.12386 0.12755 0.12957 0.13431 0.13702 0.14060 0.14275 0.14353 0.14888 0.14977 0.15570 0.15836 0.15869 0.16249 0.16579 0.17011 0.17211 0.17367 0.17723 0.18272 0.18345 0.18564 0.18750 0.19142 0.19383 0.19418 0.19935 0.20233 0.20510 0.20709 0.20880 0.20991 0.21620 0.21961 0.22228 0.22493 0.22835 0.22921 0.23152 0.23777 0.24064 0.24123 0.24568 0.24874 0.25286 0.25702 0.25927 0.26252 0.26438 0.26677 0.27081 0.27165 0.27262 0.27616 0.27752 0.28447 0.28608 0.28808 0.29038 0.29903 0.30123 0.30384 0.30773 0.30959 0.31362 0.31524 0.31951 0.32214 0.32770 0.33166 0.33311 0.33653 0.33839 0.34273 0.34357 0.34719 0.35362 0.35761 0.35896 0.36478 0.36654 0.36904 0.37141 0.37291 0.37431 0.37892 0.38965 0.39254 0.39552 0.40132 0.40409 0.40617 0.41873 0.42015 0.42658 0.42803 0.43576 0.44752 0.44958 0.45393 0.45878 0.45899 0.46141 0.46331 0.47217 0.47630 0.47848 0.48683 0.48804 0.49895 0.50209 0.50709 0.50858 0.51804 0.52857 0.53418 0.53916 0.54768 0.55538 0.56062 0.56821 0.57200 0.58031 0.58193 0.59151 0.59508 0.60095 0.60545 0.60895 0.61496 0.61854 0.62344 0.62987 0.63948 0.64091 0.64876 0.65409 0.65563 0.66717 0.67369 0.67526 0.68063 0.68436 0.69089 0.70036 0.70054 0.70386 0.70934 0.71552 0.72152 0.72388 0.74002 0.74328 0.74505 0.75066 0.75358 0.75835 0.76347 0.76751 0.77166 0.77879 0.78994 0.80391 0.80746 0.81657 0.83244 0.83916 0.84882 0.86170 0.86425 0.86838 0.87833 0.88513 0.88788 0.89243 0.90111 0.91280 0.91332 0.92390 0.92832 0.93780 0.94407 0.94888 0.95368 0.96049 0.96686 0.97065 0.97796 0.98309 0.98890 0.99302 0.99762 1.00650 1.01653 1.02803 1.03376 1.03844 1.04781 1.05626 1.06508 1.07557 1.08102 1.09741 1.10806 1.11192 1.12015 1.12765 1.14304 1.15160 1.15567 1.16111 1.16869 1.18283 1.18720 1.19864 1.21637 1.22564 1.23076 1.23945 1.24044 1.25823 1.26156 1.26873 1.27562 1.28459 1.28830 1.29723 1.31003 1.32450 1.33830 1.34367 1.35013 1.35579 1.36403 1.37594 1.38738 1.40476 1.41262 1.41705 1.41980 1.42764 1.42910 1.44326 1.45264 1.46283 1.47100 1.47743 1.49522 1.49632 1.50181 1.51259 1.52109 1.52406 1.52891 1.54718 1.55668 1.56169 1.56585 1.57443 1.57886 1.58622 1.59041 1.60020 1.60970 1.61158 1.61589 1.62430 1.63314 1.64329 1.64633 1.65039 1.66309 1.66822 1.67515 1.69013 1.69600 1.70107 1.70338 1.70941 1.71599 1.73485 1.74031 1.74619 1.75018 1.76935 1.78395 1.79058 1.79825 1.80784 1.81154 1.82035 1.83051 1.84868 1.85879 1.86779 1.87028 1.88860 1.89175 1.90014 1.90607 1.92140 1.92731 1.93947 1.95242 1.95973 1.96328 1.98584 2.00378 2.00938 2.01681 2.02611 2.03878 2.05467 2.05842 2.07659 2.08003 2.09556 2.10056 2.11389 2.13107 2.13796 2.14548 2.14692 2.16494 2.17039 2.17747 2.19860 2.20661 2.22214 2.23084 2.24577 2.27629 2.29250 2.29726 2.30580 2.31504 2.31689 2.34337 2.35602 2.36771 2.37926 2.38395 2.40205 2.41497 2.43724 2.46764 2.47697 2.48544 2.48741 2.49575 2.51274 2.52436 2.54043 2.54814 2.56001 2.56805 2.57932 2.58621 2.58779 2.60669 2.62204 2.63783 2.63991 2.64200 2.65710 2.66218 2.67099 2.67696 2.68805 2.69993 2.70657 2.71329 2.73023 2.74505 2.75494 2.76110 2.76961 2.78424 2.80087 2.81002 2.82573 2.83744 2.84549 2.85312 2.86431 2.87192 2.87553 2.88823 2.89865 2.90386 2.92062 2.92930 2.93538 2.94770 2.95272 2.98196 2.99994 3.01166 3.01630 3.02603 3.04492 3.06669 3.08984 3.11684 3.13403 3.15057 3.16380 3.17181 3.19114 3.20369 3.22192 3.23611 3.24252 3.27715 3.30932 3.32391 3.34275 3.35855 3.37223 3.38741 3.42092 3.44994 3.51463 3.52783 3.56712 3.57937 3.59282 3.63940 3.65944 3.67639 3.74655 3.75638 3.76151 3.78101 3.78878 3.79238 3.80530 3.81110 3.82412 3.83458 3.83660 3.84329 3.85677 3.86069 3.86354 3.88425 3.94366 3.96844 3.97052 3.99142 4.01010 4.04617 4.05586 4.05853 4.09832 4.10823 4.12360 4.13437 4.15938 4.18395 4.21638 4.22070 4.25241 4.31880 4.60916 4.65687 4.73486 4.84040 4.87402 4.88634 5.02650 5.08267 5.09830 5.11806 5.13530 5.21403 5.26989 5.37004 5.48702 5.61440 5.82184 5.87148 6.34004 6.34531 6.36497 6.37777 6.38749 6.47402 6.58041 6.69042 6.76012 9.78509 9.80739 23.51219 23.64364 23.76204 23.81514 23.86872 23.87825 23.88292 23.89616 23.91117 23.94745 23.98027 24.00616 24.03738 24.08448 24.15681 25.88761 25.96633 26.03404 26.21556 26.62492 26.74609 35.48885 35.53994 35.64565 49.90843 50.00017 50.04064 66.76203 66.80271 66.82383 215.78203 215.80776 1-A. Mulliken charges: 1 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 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.035926 0.386159 -0.163715 -0.133395 -0.108233 0.028929 -0.429244 -0.321012 0.314555 -0.162604 -0.153002 0.190492 -0.998066 -0.179151 -0.307110 0.297363 -0.085614 0.169690 0.392662 -0.306931 0.066223 0.282897 -0.760051 -0.358967 -0.385259 -0.225711 0.216448 0.225058 0.193838 0.275297 0.198837 0.267080 0.209372 0.198256 0.213169 0.196943 0.196923 0.177576 0.168321 0.176054 -0.00000 3.9656 -2.0313 5.3507 6.9629 -166.1418 -162.8270 -172.2311 -15.5904 3.4307 -1.5810 0.9249 4.2396 -5.1644 -15.5904 3.4307 -1.5810 133.5285 -30.2321 17.1549 20.9951 30.6916 30.9312 49.0337 -11.9186 -9.5874 5.5827 -9848.1806 -3306.0945 -1166.2683 -116.9305 73.5502 -100.6404 -9.3727 -34.8335 -41.0801 -2321.1321 -1666.2809 -780.4241 -33.8442 35.8326 -76.9082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2023-03-16T00:00:00.000 0 Wavefunction carfentrazone-ethyl CONF110 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2190.3848216 RMSD=3.119e-10 Dipole=1.5136957,0.7157947,-2.1681256 Quadrupole=-1.6983801,5.2454905,-3.5471105,10.7205255,-3.6397916,-2.2689965 PG=C01 [X(C15H14Cl2F3N3O3)] 0 -4.9443245706 1.7528619005 -0.8806153303 0 -3.7862686 -2.8207769938 0.3697961687 0 1.2089591885 -3.1102652572 1.0846057831 0 4.252842094 2.4955887978 0.5068433859 0 5.7463001782 0.9096911436 0.3140885672 0 -1.8980492508 2.3050357716 -0.366549086 0 2.2840016053 -0.3941653167 1.8977390451 0 -2.4336677599 1.5980064033 1.7090461485 0 1.7549537262 -0.7904456865 -0.3537760464 0 3.5415812682 0.3634168684 0.0501358278 0 2.2535051724 -0.3782644349 -1.5882255539 0 -1.9420115151 -1.0726210295 -0.6750879956 0 -3.0609888378 -0.2335878467 -1.2474385168 0 0.4412753932 -1.3014778188 -0.235221384 0 -0.6256131949 -0.6416998555 -0.8337128862 0 -3.634326687 0.689643435 -0.1648096506 0 2.488104205 -0.2965216512 0.6964729265 0 -2.1527029849 -2.2167817383 0.1061406145 0 3.3183008666 0.3098389477 -1.326221181 0 0.1816933053 -2.4414012648 0.5172543522 0 -1.1052585279 -2.9146554563 0.6975169647 0 4.4785900062 1.1643746685 0.7562515063 0 4.2075249004 0.9272718065 -2.3374401903 0 -2.5932832125 1.5845944665 0.5043104512 0 -0.8583819577 3.2049160902 0.1532436982 0 0.4482519767 2.4700324171 0.3778029224 0 -3.8704295719 -0.8571056135 -1.6279168051 0 -2.6785140032 0.3704157603 -2.0697166155 0 -0.426960926 0.2494189998 -1.4129800429 0 -4.1233950488 0.1247153815 0.6240607652 0 -1.2723534751 -3.8045564392 1.2894207343 0 4.4110468583 0.9794092918 1.8258137921 0 4.3162480297 1.9980857255 -2.1509565718 0 3.7797136448 0.7765030776 -3.3276760043 0 5.200233479 0.4727540124 -2.3004188121 0 -0.7688450782 3.9633934911 -0.6223107214 0 -1.233819874 3.6649083088 1.0671205305 0 0.3299913419 1.6647592922 1.1045444083 0 0.8318402369 2.054778674 -0.5559690779 0 1.1860552578 3.1780619102 0.7652052377 Gaussian 16 16-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H14Cl2F3N3O3)] 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 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9443,1.7529,-.8806;-3.7863,-2.8208,.3698;1.209,-3.1103,1.0846;4.2528,2.4956,.5068;5.7463,.9097,.3141;-1.898,2.305,-.3665;2.284,-.3942,1.8977;-2.4337,1.598,1.709;1.755,-.7904,-.3538;3.5416,.3634,.0501;2.2535,-.3783,-1.5882;-1.942,-1.0726,-.6751;-3.061,-.2336,-1.2474;.4413,-1.3015,-.2352;-.6256,-.6417,-.8337;-3.6343,.6896,-.1648;2.4881,-.2965,.6965;-2.1527,-2.2168,.1061;3.3183,.3098,-1.3262;.1817,-2.4414,.5173;-1.1053,-2.9147,.6975;4.4786,1.1644,.7563;4.2075,.9273,-2.3374;-2.5933,1.5846,.5043;-.8584,3.2049,.1532;.4483,2.47,.3778;-3.8704,-.8571,-1.6279;-2.6785,.3704,-2.0697;-.427,.2494,-1.413;-4.1234,.1247,.6241;-1.2724,-3.8046,1.2894;4.411,.9794,1.8258;4.3162,1.9981,-2.151;3.7797,.7765,-3.3277;5.2002,.4728,-2.3004;-.7688,3.9634,-.6223;-1.2338,3.6649,1.0671;.33,1.6648,1.1045;.8318,2.0548,-.556;1.1861,3.1781,.7652; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/carfentrazone-ethyl/gauss #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 carfentrazone-ethyl CONF110 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 39 40 35 35 19 19 19 16 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 1 1 1 0 0 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 698 A 672 A 672 1082 698 105 105 2837.9162024146 40 40 40 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 -0.0542798080 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.880860 0.000000 8.085481 5.054410 0.000000 9.330839 9.638974 6.405047 0.000000 10.790167 10.236668 6.110745 2.186925 0.000000 3.138304 5.511945 6.409745 6.215512 7.800406 0.000000 8.036024 6.713511 3.032178 3.763190 4.024364 5.468294 0.000000 3.610225 4.811316 5.985522 6.852763 8.326558 2.257183 5.124525 0.000000 7.185145 5.945666 2.783633 4.216413 4.389460 4.788173 2.346540 5.244472 0.000000 8.649130 7.996165 4.310188 2.293607 2.286673 5.790776 2.359889 6.322958 2.164851 0.000000 7.539971 6.802836 3.962188 4.079914 4.180580 5.091954 3.486134 6.061950 1.393669 2.212116 0.000000 4.127890 2.747566 4.144530 7.246054 8.001135 3.392004 4.993889 3.613595 3.721615 5.714713 4.349519 0.000000 2.761792 3.136085 5.652093 8.001127 9.017416 2.927969 6.203777 3.533988 4.929709 6.755298 5.327374 1.511182 0.000000 6.224967 4.532819 2.367064 5.431060 5.773586 4.300771 2.961144 4.522442 1.414553 3.530609 2.442769 2.434320 3.798793 0.000000 4.938359 4.023252 3.624833 5.953066 6.657743 3.243545 3.998495 3.840699 2.433015 4.376866 2.987978 1.394188 2.503753 1.389874 0.000000 1.832732 3.554144 6.281541 8.119113 9.395420 2.380095 6.360453 2.403756 5.592022 7.186535 6.150862 2.495975 1.534001 4.536524 3.357419 0.000000 7.869446 6.770992 3.115126 3.308495 3.495284 5.209267 1.222388 5.370138 1.372769 1.401101 2.298166 4.702067 5.880067 2.463229 3.486524 6.260870 0.000000 4.952263 1.761494 3.613375 7.962287 8.497784 4.553583 5.120166 4.147391 4.185181 6.251834 5.066132 1.401361 2.567142 2.771828 2.386674 3.273520 5.056974 0.000000 8.399515 7.946832 4.685992 3.001832 2.990923 5.666753 3.458224 6.630035 2.144838 1.395379 1.294574 5.477778 6.402879 3.473312 4.086863 7.059190 2.268963 6.194139 0.000000 6.769191 3.988783 1.350756 6.399081 6.498919 5.256910 3.242933 4.957549 2.441208 4.401596 3.603052 2.793808 4.301577 1.390334 2.390770 4.983037 3.154704 2.380940 4.561363 0.000000 6.246171 2.702597 2.354507 7.616846 7.855985 5.385715 4.390955 4.811650 3.714606 5.723459 4.789488 2.444850 3.846538 2.421592 2.782275 4.486732 4.445996 1.390645 5.836160 1.383007 0.000000 9.582117 9.183609 5.391739 1.373061 1.366551 6.574444 2.923741 6.991077 3.531526 1.420605 3.581524 6.948166 7.925549 4.833566 5.642941 8.178823 2.469782 7.471875 2.532429 5.614451 6.915295 0.000000 9.303778 9.234594 6.083050 3.248326 3.065737 6.562064 4.835585 7.805727 3.591738 2.542033 2.466565 6.676809 7.440900 4.855027 5.299254 8.140726 3.695769 7.503910 1.481387 5.975329 7.224752 3.114582 0.000000 2.733812 4.566027 6.069225 6.906472 8.369010 1.326945 5.444726 1.215337 5.028349 6.271691 5.632307 2.979250 2.567715 4.252631 3.258591 1.527230 5.421810 3.847481 6.318439 4.889714 4.742868 7.088826 7.399906 0.000000 4.457831 6.702864 6.709907 5.172310 6.993980 1.469992 5.086376 2.735728 4.800990 5.238743 5.055268 4.489734 4.317024 4.706124 3.978030 3.759471 4.873821 5.574253 5.292917 5.752839 6.148686 5.745494 6.087247 2.399703 0.000000 5.583711 6.776717 5.676087 3.806864 5.523408 2.467066 3.726099 3.292127 3.587951 3.756845 3.903460 4.401401 4.718659 3.821013 3.507682 4.486832 3.452009 5.367028 3.975841 4.920638 5.613419 4.253421 4.887207 3.170322 1.515841 0.000000 2.919527 2.802489 6.183421 9.043523 9.968673 3.934523 7.107854 4.384881 5.768259 7.696976 6.142755 2.161741 1.090290 4.552787 3.347535 2.142162 6.793231 2.793968 7.289076 4.850923 4.157803 8.914974 8.303058 3.484163 5.361435 5.808939 0.000000 2.908439 4.166780 6.097322 7.694070 8.772163 2.693076 6.399363 3.980701 4.893637 6.571408 5.011703 2.137704 1.089609 3.986689 2.601247 2.155030 5.898352 3.421173 6.043033 4.772790 4.574320 7.735671 6.913704 2.847299 4.035942 4.491704 1.767105 0.000000 4.790650 4.887673 4.494624 5.534578 6.444213 2.735814 4.327168 3.948748 2.638936 4.231197 2.758550 2.141881 2.683058 2.132189 1.081252 3.469715 3.639430 3.371655 3.746754 3.367013 3.863373 5.441244 4.774156 3.186165 3.372557 2.983961 3.623268 2.348496 0.000000 2.364072 2.975606 6.253895 8.706097 9.905713 3.269139 6.553337 2.490574 6.028986 7.690139 6.768460 2.807105 2.181650 4.858869 3.866132 1.086576 6.625300 3.103945 7.695239 5.012998 4.283961 8.665594 8.877996 2.118214 4.513271 5.144036 2.469690 3.066674 4.222406 0.000000 7.005521 2.851894 2.584744 8.416177 8.510987 6.360884 4.964724 5.541879 4.577068 6.487048 5.696666 3.430919 4.731457 3.395064 3.863888 5.281244 5.176769 2.167071 6.696562 2.137448 1.081755 7.618917 8.097740 5.603945 7.113015 6.569779 4.893702 5.539990 4.944934 4.900033 0.000000 9.769645 9.151906 5.246732 2.015815 2.018186 6.809437 2.533022 6.873603 3.864949 2.070857 4.260743 7.129284 8.169918 5.020896 5.921910 8.293044 2.569264 7.500382 3.402608 5.594793 6.845905 1.087537 4.168552 7.153549 5.959635 4.474644 9.158815 8.112207 5.867622 8.660913 7.448160 0.000000 9.350514 9.758402 6.798482 2.704705 3.050590 6.472698 5.122971 7.785952 4.191180 2.849045 3.196657 7.125534 7.760176 5.438067 5.755484 8.298701 4.088421 8.044061 2.127502 6.627438 7.851214 3.028744 1.092355 7.413706 5.791595 4.645294 8.686045 7.182103 5.108862 9.079527 8.760098 4.106262 0.000000 9.113190 9.157282 6.417474 4.228788 4.140972 6.583440 5.559908 8.040494 3.924164 3.411299 2.586211 6.572185 7.221003 5.002644 5.257191 8.060972 4.360437 7.479600 2.106300 6.171236 7.327331 4.161410 1.089183 7.480122 6.286964 5.262818 8.005158 6.592122 4.651880 8.860033 8.235719 5.195980 1.778989 0.000000 10.323109 9.936529 6.342451 3.587497 2.706428 7.581736 5.184640 8.695887 4.153919 2.878921 3.148755 7.486090 8.357959 5.482757 6.110133 9.091607 4.114461 8.190898 2.125388 6.451149 7.760244 3.215951 1.092441 8.357129 7.084631 5.808900 9.192264 7.882789 5.701118 9.777718 8.548492 4.231467 1.769295 1.779156 0.000000 4.731575 7.490934 7.540684 5.352269 7.255967 2.022540 5.887176 3.715093 5.388939 5.656129 5.377507 5.171126 4.822796 5.416004 4.612168 4.374669 5.522118 6.374972 5.527089 6.574460 7.011610 6.104958 6.076509 3.202582 1.088480 2.170640 5.819646 4.318716 3.812565 5.248037 8.015565 6.459780 5.661922 6.177755 7.115512 0.000000 4.606239 7.004668 7.202114 5.637790 7.541907 2.084673 5.435170 2.474629 5.549945 5.893943 5.963182 5.097157 4.888149 5.400651 4.746573 4.016502 5.448213 6.030100 6.140552 6.292301 6.591191 6.243471 6.978103 2.548058 1.089824 2.175374 5.887576 4.772899 4.297381 4.591178 7.472871 6.296987 6.628542 7.265854 7.932667 1.777491 0.000000 5.636225 6.132168 4.855290 4.054168 5.525518 2.745585 2.947284 2.829786 3.191434 3.622096 3.889069 3.977730 4.542498 3.256673 3.160661 4.275269 2.944588 4.714546 4.083433 4.150597 4.816290 4.193157 5.237023 2.985338 2.165476 1.091148 5.609785 4.560961 2.985648 4.736586 5.702202 4.200589 5.157483 5.686313 6.060851 3.077855 2.539193 0.000000 5.793154 6.779013 5.432438 3.609313 5.120561 2.747873 3.758561 4.000310 2.998053 3.251271 3.001064 4.181994 4.568246 3.394095 3.077712 4.686496 3.136947 5.252820 3.133782 4.667990 5.478946 3.976622 3.979970 3.616177 2.163943 1.091561 5.633781 4.177451 2.361858 5.447198 6.493451 4.431707 3.832531 4.243384 4.962738 2.491868 3.081216 1.777997 0.000000 6.505496 7.801693 6.296475 3.152412 5.113203 3.399227 3.904987 4.060764 4.162309 3.739258 4.396083 5.470608 5.807536 4.649928 4.519874 5.503929 3.711171 6.378559 4.140922 5.713894 6.509678 3.859508 4.880752 4.109818 2.134231 1.093499 6.897655 5.554688 3.990396 6.126427 7.421289 4.044692 4.437843 5.407978 5.729779 2.522614 2.486759 1.771463 1.769953 0.000000 C15H14Cl2F3N3O3 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 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6982,-2.2907,.5381;-4.0457,2.4989,-.1375;.8934,3.4186,-.6916;4.5391,-1.8476,-.703;5.8434,-.1417,-.2889;-1.6038,-2.4395,.0369;2.2746,.9538,-1.792;-2.1922,-1.5526,-1.9536;1.6796,1.0176,.4769;3.5886,.1236,-.0162;2.2075,.5181,1.6661;-2.029,.8516,.7392;-3.0533,-.1676,1.1816;.3184,1.3918,.3874;-.6745,.552,.878;-3.5077,-1.0122,-.0157;2.4751,.7363,-.6059;-2.3578,2.0508,.093;3.3454,-.0126,1.351;-.0588,2.578,-.232;-1.3886,2.9252,-.3866;4.6171,-.4794,-.7886;4.2869,-.645,2.304;-2.3656,-1.7009,-.7599;-.4642,-3.1512,-.5596;.7543,-2.2557,-.6644;-3.9316,.3133,1.6129;-2.6148,-.8199,1.9362;-.3838,-.3747,1.3532;-4.0481,-.4142,-.7444;-1.6477,3.8557,-.8737;4.5412,-.1765,-1.8303;4.5169,-1.6674,1.9956;3.834,-.6616,3.2944;5.2229,-.0831,2.3448;-.2989,-3.9825,.1234;-.7757,-3.5371,-1.5301;.5547,-1.3872,-1.2941;1.0786,-1.9154,.3208;1.571,-2.827,-1.1143; 0.2805245 0.1108477 0.0900503 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= 672 RedAO= T EigKep= 1.17D-06 NBF= 672 NBsUse= 670 1.00D-06 EigRej= 4.47D-07 NBFU= 670 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= 683 683 683 683 683 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2190.38482155782 -2190.38482155810 -0.000000000280 -2190.38482156 2 2.183520620459e+03 -1.083942827987e+04 3.627646888387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323633396 LenY= 11323145494 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 4.7422 261.45 0.0460 0.000 103 106 -0.13948 104 106 0.12920 104 107 0.12582 105 106 -0.13111 105 107 0.62446 105 108 0.15755 -2190.21055049 2 Singlet-A 4.7588 260.54 0.1460 0.000 104 107 -0.12105 105 106 0.67204 105 107 0.16051 3 Singlet-A 5.0733 244.39 0.0557 0.000 102 106 -0.10564 104 106 0.42867 104 107 0.15176 105 107 -0.22129 105 108 0.44161 4 Singlet-A 5.2648 235.50 0.0049 0.000 102 106 0.36551 102 107 -0.14647 102 108 0.15651 104 106 -0.28939 104 107 0.34699 104 108 -0.12615 105 108 0.23752 5 Singlet-A 5.4364 228.06 0.1271 0.000 103 106 0.24428 103 107 -0.23073 103 108 -0.16894 104 106 -0.12924 104 107 -0.38402 105 108 0.40937 6 Singlet-A 5.4701 226.66 0.0665 0.000 102 106 0.42690 102 107 -0.18512 102 108 0.18674 104 106 0.38299 104 107 -0.20479 105 108 -0.13074 7 Singlet-A 5.6669 218.79 0.1416 0.000 103 106 -0.35373 104 108 0.13945 105 109 0.57090 8 Singlet-A 5.7365 216.13 0.0205 0.000 103 106 0.44494 103 107 0.18632 104 107 0.15866 104 108 -0.24483 105 109 0.35391 9 Singlet-A 5.8520 211.87 0.0180 0.000 103 110 0.13898 104 110 0.13545 105 109 -0.11242 105 110 0.63622 10 Singlet-A 5.8965 210.27 0.0200 0.000 103 106 -0.19449 103 107 0.49027 103 108 -0.22125 104 107 -0.14842 104 108 -0.33339 PT21905.700S 2023-03-17T00:30:43.000 -101.56862 -101.55487 -24.71500 -24.71289 -24.71185 -19.18457 -19.13539 -19.12526 -14.41206 -14.40031 -14.36505 -10.39332 -10.33497 -10.32728 -10.28653 -10.27671 -10.25969 -10.25822 -10.24615 -10.22958 -10.21388 -10.20465 -10.20247 -10.19723 -10.18269 -10.16005 -9.48334 -9.46928 -7.24787 -7.23826 -7.23778 -7.23385 -7.22411 -7.22388 -1.28751 -1.25253 -1.22515 -1.12794 -1.12175 -1.05266 -1.04200 -0.98126 -0.92036 -0.88930 -0.87820 -0.85131 -0.80897 -0.78441 -0.78069 -0.76162 -0.74600 -0.72729 -0.68892 -0.66920 -0.65351 -0.64657 -0.63984 -0.61613 -0.58708 -0.58410 -0.57632 -0.56636 -0.55858 -0.54719 -0.53437 -0.51805 -0.50817 -0.50117 -0.49616 -0.49091 -0.48506 -0.47582 -0.46353 -0.45962 -0.45764 -0.45634 -0.44632 -0.44469 -0.44285 -0.43761 -0.43182 -0.43064 -0.42215 -0.41482 -0.40279 -0.39725 -0.39480 -0.39110 -0.38846 -0.38112 -0.37845 -0.37393 -0.35910 -0.35460 -0.34667 -0.33797 -0.33367 -0.32834 -0.32533 -0.31382 -0.30852 -0.29826 -0.28195 -0.27077 -0.24805 -0.05156 -0.04628 -0.03114 -0.01551 -0.00459 0.00342 0.00913 0.01220 0.01514 0.02081 0.02227 0.02554 0.03251 0.03420 0.04318 0.04475 0.04983 0.05138 0.05310 0.05989 0.06374 0.06738 0.07003 0.07621 0.07864 0.08034 0.08314 0.08769 0.09063 0.09344 0.09730 0.10155 0.10459 0.10596 0.10848 0.11040 0.11299 0.11635 0.11688 0.11913 0.12386 0.12755 0.12957 0.13431 0.13702 0.14060 0.14275 0.14353 0.14888 0.14977 0.15570 0.15836 0.15869 0.16249 0.16579 0.17011 0.17211 0.17367 0.17723 0.18272 0.18345 0.18564 0.18750 0.19142 0.19383 0.19418 0.19935 0.20233 0.20510 0.20709 0.20880 0.20991 0.21620 0.21961 0.22228 0.22493 0.22835 0.22921 0.23152 0.23777 0.24064 0.24123 0.24568 0.24874 0.25286 0.25702 0.25927 0.26252 0.26438 0.26677 0.27081 0.27165 0.27262 0.27616 0.27752 0.28447 0.28608 0.28808 0.29038 0.29903 0.30123 0.30384 0.30773 0.30959 0.31362 0.31524 0.31951 0.32214 0.32770 0.33166 0.33311 0.33653 0.33839 0.34273 0.34357 0.34719 0.35362 0.35761 0.35896 0.36478 0.36654 0.36904 0.37141 0.37291 0.37431 0.37892 0.38965 0.39254 0.39552 0.40132 0.40409 0.40617 0.41873 0.42015 0.42658 0.42803 0.43576 0.44752 0.44958 0.45393 0.45878 0.45899 0.46141 0.46331 0.47217 0.47630 0.47848 0.48683 0.48804 0.49895 0.50209 0.50709 0.50858 0.51804 0.52857 0.53418 0.53916 0.54768 0.55538 0.56062 0.56821 0.57200 0.58031 0.58193 0.59151 0.59508 0.60095 0.60545 0.60895 0.61496 0.61854 0.62344 0.62987 0.63948 0.64091 0.64876 0.65409 0.65563 0.66717 0.67369 0.67526 0.68063 0.68436 0.69089 0.70036 0.70054 0.70386 0.70934 0.71552 0.72152 0.72388 0.74002 0.74328 0.74505 0.75066 0.75358 0.75835 0.76347 0.76751 0.77166 0.77879 0.78994 0.80391 0.80746 0.81657 0.83244 0.83916 0.84882 0.86170 0.86425 0.86838 0.87833 0.88513 0.88788 0.89243 0.90111 0.91280 0.91332 0.92390 0.92832 0.93780 0.94407 0.94888 0.95368 0.96049 0.96686 0.97065 0.97796 0.98309 0.98890 0.99302 0.99762 1.00650 1.01653 1.02803 1.03376 1.03844 1.04781 1.05626 1.06508 1.07557 1.08102 1.09741 1.10806 1.11192 1.12015 1.12765 1.14304 1.15160 1.15567 1.16111 1.16869 1.18283 1.18720 1.19864 1.21637 1.22564 1.23076 1.23945 1.24044 1.25823 1.26156 1.26873 1.27562 1.28459 1.28830 1.29723 1.31003 1.32450 1.33830 1.34367 1.35013 1.35579 1.36403 1.37594 1.38738 1.40476 1.41262 1.41705 1.41980 1.42764 1.42910 1.44326 1.45264 1.46283 1.47100 1.47743 1.49522 1.49632 1.50181 1.51259 1.52109 1.52406 1.52891 1.54718 1.55668 1.56169 1.56585 1.57443 1.57886 1.58622 1.59041 1.60020 1.60970 1.61158 1.61589 1.62430 1.63314 1.64329 1.64633 1.65039 1.66309 1.66822 1.67515 1.69013 1.69600 1.70107 1.70338 1.70941 1.71599 1.73485 1.74031 1.74619 1.75018 1.76935 1.78395 1.79058 1.79825 1.80784 1.81154 1.82035 1.83051 1.84868 1.85879 1.86779 1.87028 1.88860 1.89175 1.90014 1.90607 1.92140 1.92731 1.93947 1.95242 1.95973 1.96328 1.98584 2.00378 2.00938 2.01681 2.02611 2.03878 2.05467 2.05842 2.07659 2.08003 2.09556 2.10056 2.11389 2.13107 2.13796 2.14548 2.14692 2.16494 2.17039 2.17747 2.19860 2.20661 2.22214 2.23084 2.24577 2.27629 2.29250 2.29726 2.30580 2.31504 2.31689 2.34337 2.35602 2.36771 2.37926 2.38395 2.40205 2.41497 2.43724 2.46764 2.47697 2.48544 2.48741 2.49575 2.51274 2.52436 2.54043 2.54814 2.56001 2.56805 2.57932 2.58621 2.58779 2.60669 2.62204 2.63783 2.63991 2.64200 2.65710 2.66218 2.67099 2.67696 2.68805 2.69993 2.70657 2.71329 2.73023 2.74505 2.75494 2.76110 2.76961 2.78424 2.80087 2.81002 2.82573 2.83744 2.84549 2.85312 2.86431 2.87192 2.87553 2.88823 2.89865 2.90386 2.92062 2.92930 2.93538 2.94770 2.95272 2.98196 2.99994 3.01166 3.01630 3.02603 3.04492 3.06669 3.08984 3.11684 3.13403 3.15057 3.16380 3.17181 3.19114 3.20369 3.22192 3.23611 3.24252 3.27715 3.30932 3.32391 3.34275 3.35855 3.37223 3.38741 3.42092 3.44994 3.51463 3.52783 3.56712 3.57937 3.59282 3.63940 3.65944 3.67639 3.74655 3.75638 3.76151 3.78101 3.78878 3.79238 3.80530 3.81110 3.82412 3.83458 3.83660 3.84329 3.85677 3.86069 3.86354 3.88425 3.94366 3.96844 3.97052 3.99142 4.01010 4.04617 4.05586 4.05853 4.09832 4.10823 4.12360 4.13437 4.15938 4.18395 4.21638 4.22070 4.25241 4.31880 4.60916 4.65687 4.73486 4.84040 4.87402 4.88634 5.02650 5.08267 5.09830 5.11806 5.13530 5.21403 5.26989 5.37004 5.48702 5.61440 5.82184 5.87148 6.34004 6.34531 6.36497 6.37777 6.38749 6.47402 6.58041 6.69042 6.76012 9.78509 9.80739 23.51219 23.64364 23.76204 23.81514 23.86872 23.87825 23.88292 23.89616 23.91117 23.94745 23.98027 24.00616 24.03738 24.08448 24.15681 25.88761 25.96633 26.03404 26.21556 26.62492 26.74609 35.48885 35.53994 35.64565 49.90843 50.00017 50.04064 66.76203 66.80271 66.82383 215.78203 215.80776 1-A. Mulliken charges: 1 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 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.035926 0.386159 -0.163715 -0.133395 -0.108233 0.028929 -0.429244 -0.321012 0.314555 -0.162604 -0.153002 0.190492 -0.998066 -0.179151 -0.307110 0.297363 -0.085614 0.169690 0.392662 -0.306931 0.066223 0.282897 -0.760051 -0.358967 -0.385259 -0.225711 0.216448 0.225058 0.193838 0.275297 0.198837 0.267080 0.209372 0.198256 0.213169 0.196943 0.196923 0.177576 0.168321 0.176054 -0.00000 3.9656 -2.0313 5.3507 6.9629 -166.1418 -162.8270 -172.2311 -15.5904 3.4307 -1.5810 0.9249 4.2396 -5.1644 -15.5904 3.4307 -1.5810 133.5285 -30.2321 17.1549 20.9951 30.6916 30.9312 49.0337 -11.9186 -9.5874 5.5827 -9848.1806 -3306.0945 -1166.2683 -116.9305 73.5502 -100.6404 -9.3727 -34.8335 -41.0801 -2321.1321 -1666.2809 -780.4241 -33.8442 35.8326 -76.9082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2023-03-17T00:00:00.000 0 Electronic spectrum carfentrazone-ethyl CONF110 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2190.3848216 RMSD=3.560e-10 PG=C01[X(C15H14Cl2F3N3O3)] 0 -4.9443245706 1.7528619005 -0.8806153303 0 -3.7862686 -2.8207769938 0.3697961687 0 1.2089591885 -3.1102652572 1.0846057831 0 4.252842094 2.4955887978 0.5068433859 0 5.7463001782 0.9096911436 0.3140885672 0 -1.8980492508 2.3050357716 -0.366549086 0 2.2840016053 -0.3941653167 1.8977390451 0 -2.4336677599 1.5980064033 1.7090461485 0 1.7549537262 -0.7904456865 -0.3537760464 0 3.5415812682 0.3634168684 0.0501358278 0 2.2535051724 -0.3782644349 -1.5882255539 0 -1.9420115151 -1.0726210295 -0.6750879956 0 -3.0609888378 -0.2335878467 -1.2474385168 0 0.4412753932 -1.3014778188 -0.235221384 0 -0.6256131949 -0.6416998555 -0.8337128862 0 -3.634326687 0.689643435 -0.1648096506 0 2.488104205 -0.2965216512 0.6964729265 0 -2.1527029849 -2.2167817383 0.1061406145 0 3.3183008666 0.3098389477 -1.326221181 0 0.1816933053 -2.4414012648 0.5172543522 0 -1.1052585279 -2.9146554563 0.6975169647 0 4.4785900062 1.1643746685 0.7562515063 0 4.2075249004 0.9272718065 -2.3374401903 0 -2.5932832125 1.5845944665 0.5043104512 0 -0.8583819577 3.2049160902 0.1532436982 0 0.4482519767 2.4700324171 0.3778029224 0 -3.8704295719 -0.8571056135 -1.6279168051 0 -2.6785140032 0.3704157603 -2.0697166155 0 -0.426960926 0.2494189998 -1.4129800429 0 -4.1233950488 0.1247153815 0.6240607652 0 -1.2723534751 -3.8045564392 1.2894207343 0 4.4110468583 0.9794092918 1.8258137921 0 4.3162480297 1.9980857255 -2.1509565718 0 3.7797136448 0.7765030776 -3.3276760043 0 5.200233479 0.4727540124 -2.3004188121 0 -0.7688450782 3.9633934911 -0.6223107214 0 -1.233819874 3.6649083088 1.0671205305 0 0.3299913419 1.6647592922 1.1045444083 0 0.8318402369 2.054778674 -0.5559690779 0 1.1860552578 3.1780619102 0.7652052377 Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H14Cl2F3N3O3)] 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 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9443,1.7529,-.8806;-3.7863,-2.8208,.3698;1.209,-3.1103,1.0846;4.2528,2.4956,.5068;5.7463,.9097,.3141;-1.898,2.305,-.3665;2.284,-.3942,1.8977;-2.4337,1.598,1.709;1.755,-.7904,-.3538;3.5416,.3634,.0501;2.2535,-.3783,-1.5882;-1.942,-1.0726,-.6751;-3.061,-.2336,-1.2474;.4413,-1.3015,-.2352;-.6256,-.6417,-.8337;-3.6343,.6896,-.1648;2.4881,-.2965,.6965;-2.1527,-2.2168,.1061;3.3183,.3098,-1.3262;.1817,-2.4414,.5173;-1.1053,-2.9147,.6975;4.4786,1.1644,.7563;4.2075,.9273,-2.3374;-2.5933,1.5846,.5043;-.8584,3.2049,.1532;.4483,2.47,.3778;-3.8704,-.8571,-1.6279;-2.6785,.3704,-2.0697;-.427,.2494,-1.413;-4.1234,.1247,.6241;-1.2724,-3.8046,1.2894;4.411,.9794,1.8258;4.3162,1.9981,-2.151;3.7797,.7765,-3.3277;5.2002,.4728,-2.3004;-.7688,3.9634,-.6223;-1.2338,3.6649,1.0671;.33,1.6648,1.1045;.8318,2.0548,-.556;1.1861,3.1781,.7652; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/carfentrazone-ethyl/gauss #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 carfentrazone-ethyl CONF110 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 39 40 35 35 19 19 19 16 16 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 1 1 1 0 0 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1312 A 1156 A 1156 1696 1312 105 105 2837.9162024146 40 40 40 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 -0.0542798080 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.880860 0.000000 8.085481 5.054410 0.000000 9.330839 9.638974 6.405047 0.000000 10.790167 10.236668 6.110745 2.186925 0.000000 3.138304 5.511945 6.409745 6.215512 7.800406 0.000000 8.036024 6.713511 3.032178 3.763190 4.024364 5.468294 0.000000 3.610225 4.811316 5.985522 6.852763 8.326558 2.257183 5.124525 0.000000 7.185145 5.945666 2.783633 4.216413 4.389460 4.788173 2.346540 5.244472 0.000000 8.649130 7.996165 4.310188 2.293607 2.286673 5.790776 2.359889 6.322958 2.164851 0.000000 7.539971 6.802836 3.962188 4.079914 4.180580 5.091954 3.486134 6.061950 1.393669 2.212116 0.000000 4.127890 2.747566 4.144530 7.246054 8.001135 3.392004 4.993889 3.613595 3.721615 5.714713 4.349519 0.000000 2.761792 3.136085 5.652093 8.001127 9.017416 2.927969 6.203777 3.533988 4.929709 6.755298 5.327374 1.511182 0.000000 6.224967 4.532819 2.367064 5.431060 5.773586 4.300771 2.961144 4.522442 1.414553 3.530609 2.442769 2.434320 3.798793 0.000000 4.938359 4.023252 3.624833 5.953066 6.657743 3.243545 3.998495 3.840699 2.433015 4.376866 2.987978 1.394188 2.503753 1.389874 0.000000 1.832732 3.554144 6.281541 8.119113 9.395420 2.380095 6.360453 2.403756 5.592022 7.186535 6.150862 2.495975 1.534001 4.536524 3.357419 0.000000 7.869446 6.770992 3.115126 3.308495 3.495284 5.209267 1.222388 5.370138 1.372769 1.401101 2.298166 4.702067 5.880067 2.463229 3.486524 6.260870 0.000000 4.952263 1.761494 3.613375 7.962287 8.497784 4.553583 5.120166 4.147391 4.185181 6.251834 5.066132 1.401361 2.567142 2.771828 2.386674 3.273520 5.056974 0.000000 8.399515 7.946832 4.685992 3.001832 2.990923 5.666753 3.458224 6.630035 2.144838 1.395379 1.294574 5.477778 6.402879 3.473312 4.086863 7.059190 2.268963 6.194139 0.000000 6.769191 3.988783 1.350756 6.399081 6.498919 5.256910 3.242933 4.957549 2.441208 4.401596 3.603052 2.793808 4.301577 1.390334 2.390770 4.983037 3.154704 2.380940 4.561363 0.000000 6.246171 2.702597 2.354507 7.616846 7.855985 5.385715 4.390955 4.811650 3.714606 5.723459 4.789488 2.444850 3.846538 2.421592 2.782275 4.486732 4.445996 1.390645 5.836160 1.383007 0.000000 9.582117 9.183609 5.391739 1.373061 1.366551 6.574444 2.923741 6.991077 3.531526 1.420605 3.581524 6.948166 7.925549 4.833566 5.642941 8.178823 2.469782 7.471875 2.532429 5.614451 6.915295 0.000000 9.303778 9.234594 6.083050 3.248326 3.065737 6.562064 4.835585 7.805727 3.591738 2.542033 2.466565 6.676809 7.440900 4.855027 5.299254 8.140726 3.695769 7.503910 1.481387 5.975329 7.224752 3.114582 0.000000 2.733812 4.566027 6.069225 6.906472 8.369010 1.326945 5.444726 1.215337 5.028349 6.271691 5.632307 2.979250 2.567715 4.252631 3.258591 1.527230 5.421810 3.847481 6.318439 4.889714 4.742868 7.088826 7.399906 0.000000 4.457831 6.702864 6.709907 5.172310 6.993980 1.469992 5.086376 2.735728 4.800990 5.238743 5.055268 4.489734 4.317024 4.706124 3.978030 3.759471 4.873821 5.574253 5.292917 5.752839 6.148686 5.745494 6.087247 2.399703 0.000000 5.583711 6.776717 5.676087 3.806864 5.523408 2.467066 3.726099 3.292127 3.587951 3.756845 3.903460 4.401401 4.718659 3.821013 3.507682 4.486832 3.452009 5.367028 3.975841 4.920638 5.613419 4.253421 4.887207 3.170322 1.515841 0.000000 2.919527 2.802489 6.183421 9.043523 9.968673 3.934523 7.107854 4.384881 5.768259 7.696976 6.142755 2.161741 1.090290 4.552787 3.347535 2.142162 6.793231 2.793968 7.289076 4.850923 4.157803 8.914974 8.303058 3.484163 5.361435 5.808939 0.000000 2.908439 4.166780 6.097322 7.694070 8.772163 2.693076 6.399363 3.980701 4.893637 6.571408 5.011703 2.137704 1.089609 3.986689 2.601247 2.155030 5.898352 3.421173 6.043033 4.772790 4.574320 7.735671 6.913704 2.847299 4.035942 4.491704 1.767105 0.000000 4.790650 4.887673 4.494624 5.534578 6.444213 2.735814 4.327168 3.948748 2.638936 4.231197 2.758550 2.141881 2.683058 2.132189 1.081252 3.469715 3.639430 3.371655 3.746754 3.367013 3.863373 5.441244 4.774156 3.186165 3.372557 2.983961 3.623268 2.348496 0.000000 2.364072 2.975606 6.253895 8.706097 9.905713 3.269139 6.553337 2.490574 6.028986 7.690139 6.768460 2.807105 2.181650 4.858869 3.866132 1.086576 6.625300 3.103945 7.695239 5.012998 4.283961 8.665594 8.877996 2.118214 4.513271 5.144036 2.469690 3.066674 4.222406 0.000000 7.005521 2.851894 2.584744 8.416177 8.510987 6.360884 4.964724 5.541879 4.577068 6.487048 5.696666 3.430919 4.731457 3.395064 3.863888 5.281244 5.176769 2.167071 6.696562 2.137448 1.081755 7.618917 8.097740 5.603945 7.113015 6.569779 4.893702 5.539990 4.944934 4.900033 0.000000 9.769645 9.151906 5.246732 2.015815 2.018186 6.809437 2.533022 6.873603 3.864949 2.070857 4.260743 7.129284 8.169918 5.020896 5.921910 8.293044 2.569264 7.500382 3.402608 5.594793 6.845905 1.087537 4.168552 7.153549 5.959635 4.474644 9.158815 8.112207 5.867622 8.660913 7.448160 0.000000 9.350514 9.758402 6.798482 2.704705 3.050590 6.472698 5.122971 7.785952 4.191180 2.849045 3.196657 7.125534 7.760176 5.438067 5.755484 8.298701 4.088421 8.044061 2.127502 6.627438 7.851214 3.028744 1.092355 7.413706 5.791595 4.645294 8.686045 7.182103 5.108862 9.079527 8.760098 4.106262 0.000000 9.113190 9.157282 6.417474 4.228788 4.140972 6.583440 5.559908 8.040494 3.924164 3.411299 2.586211 6.572185 7.221003 5.002644 5.257191 8.060972 4.360437 7.479600 2.106300 6.171236 7.327331 4.161410 1.089183 7.480122 6.286964 5.262818 8.005158 6.592122 4.651880 8.860033 8.235719 5.195980 1.778989 0.000000 10.323109 9.936529 6.342451 3.587497 2.706428 7.581736 5.184640 8.695887 4.153919 2.878921 3.148755 7.486090 8.357959 5.482757 6.110133 9.091607 4.114461 8.190898 2.125388 6.451149 7.760244 3.215951 1.092441 8.357129 7.084631 5.808900 9.192264 7.882789 5.701118 9.777718 8.548492 4.231467 1.769295 1.779156 0.000000 4.731575 7.490934 7.540684 5.352269 7.255967 2.022540 5.887176 3.715093 5.388939 5.656129 5.377507 5.171126 4.822796 5.416004 4.612168 4.374669 5.522118 6.374972 5.527089 6.574460 7.011610 6.104958 6.076509 3.202582 1.088480 2.170640 5.819646 4.318716 3.812565 5.248037 8.015565 6.459780 5.661922 6.177755 7.115512 0.000000 4.606239 7.004668 7.202114 5.637790 7.541907 2.084673 5.435170 2.474629 5.549945 5.893943 5.963182 5.097157 4.888149 5.400651 4.746573 4.016502 5.448213 6.030100 6.140552 6.292301 6.591191 6.243471 6.978103 2.548058 1.089824 2.175374 5.887576 4.772899 4.297381 4.591178 7.472871 6.296987 6.628542 7.265854 7.932667 1.777491 0.000000 5.636225 6.132168 4.855290 4.054168 5.525518 2.745585 2.947284 2.829786 3.191434 3.622096 3.889069 3.977730 4.542498 3.256673 3.160661 4.275269 2.944588 4.714546 4.083433 4.150597 4.816290 4.193157 5.237023 2.985338 2.165476 1.091148 5.609785 4.560961 2.985648 4.736586 5.702202 4.200589 5.157483 5.686313 6.060851 3.077855 2.539193 0.000000 5.793154 6.779013 5.432438 3.609313 5.120561 2.747873 3.758561 4.000310 2.998053 3.251271 3.001064 4.181994 4.568246 3.394095 3.077712 4.686496 3.136947 5.252820 3.133782 4.667990 5.478946 3.976622 3.979970 3.616177 2.163943 1.091561 5.633781 4.177451 2.361858 5.447198 6.493451 4.431707 3.832531 4.243384 4.962738 2.491868 3.081216 1.777997 0.000000 6.505496 7.801693 6.296475 3.152412 5.113203 3.399227 3.904987 4.060764 4.162309 3.739258 4.396083 5.470608 5.807536 4.649928 4.519874 5.503929 3.711171 6.378559 4.140922 5.713894 6.509678 3.859508 4.880752 4.109818 2.134231 1.093499 6.897655 5.554688 3.990396 6.126427 7.421289 4.044692 4.437843 5.407978 5.729779 2.522614 2.486759 1.771463 1.769953 0.000000 C15H14Cl2F3N3O3 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 0 0 398.0800095999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;9;10;11;6;7;8;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6982,-2.2907,.5381;-4.0457,2.4989,-.1375;.8934,3.4186,-.6916;4.5391,-1.8476,-.703;5.8434,-.1417,-.2889;-1.6038,-2.4395,.0369;2.2746,.9538,-1.792;-2.1922,-1.5526,-1.9536;1.6796,1.0176,.4769;3.5886,.1236,-.0162;2.2075,.5181,1.6661;-2.029,.8516,.7392;-3.0533,-.1676,1.1816;.3184,1.3918,.3874;-.6745,.552,.878;-3.5077,-1.0122,-.0157;2.4751,.7363,-.6059;-2.3578,2.0508,.093;3.3454,-.0126,1.351;-.0588,2.578,-.232;-1.3886,2.9252,-.3866;4.6171,-.4794,-.7886;4.2869,-.645,2.304;-2.3656,-1.7009,-.7599;-.4642,-3.1512,-.5596;.7543,-2.2557,-.6644;-3.9316,.3133,1.6129;-2.6148,-.8199,1.9362;-.3838,-.3747,1.3532;-4.0481,-.4142,-.7444;-1.6477,3.8557,-.8737;4.5412,-.1765,-1.8303;4.5169,-1.6674,1.9956;3.834,-.6616,3.2944;5.2229,-.0831,2.3448;-.2989,-3.9825,.1234;-.7757,-3.5371,-1.5301;.5547,-1.3872,-1.2941;1.0786,-1.9154,.3208;1.571,-2.827,-1.1143; 0.2805245 0.1108477 0.0900503 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= 1156 RedAO= T EigKep= 1.02D-06 NBF= 1156 NBsUse= 1152 1.00D-06 EigRej= 7.06D-07 NBFU= 1152 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= 1272 1266 1271 1272 1272 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2190.38849660960 -2190.47755188862 -0.089055279028 -2190.47751304007 0.000038848551 -2190.47817131418 -0.000658274107 -2190.47825255402 -0.000081239844 -2190.47825750650 -0.000004952481 -2190.47825847850 -0.000000971994 -2190.47825851827 -0.000000039775 -2190.47825852745 -0.000000009176 -2190.47825852825 -0.000000000805 -2190.47825852836 -0.000000000106 -2190.47825852794 0.000000000423 -2190.47825852806 -0.000000000125 -2190.47825853 13 2.183093883347e+03 -1.083972712002e+04 3.628279028682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321155944 LenY= 11319433288 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. PT23168.900S 2023-03-17T01:19:36.000 -101.56622 -101.55332 -24.71351 -24.71225 -24.71048 -19.18343 -19.13319 -19.12308 -14.40965 -14.39730 -14.36292 -10.38888 -10.33079 -10.32339 -10.28340 -10.27376 -10.25703 -10.25577 -10.24306 -10.22762 -10.21140 -10.20202 -10.20003 -10.19507 -10.18089 -10.15857 -9.48109 -9.46797 -7.24489 -7.23640 -7.23590 -7.23184 -7.22312 -7.22293 -1.28280 -1.24899 -1.22153 -1.12352 -1.11695 -1.04801 -1.03793 -0.97733 -0.91683 -0.88562 -0.87538 -0.84805 -0.80650 -0.78139 -0.77862 -0.75865 -0.74371 -0.72468 -0.68686 -0.66604 -0.65087 -0.64437 -0.63672 -0.61343 -0.58376 -0.58155 -0.57345 -0.56483 -0.55588 -0.54472 -0.53178 -0.51619 -0.50625 -0.49915 -0.49502 -0.48940 -0.48291 -0.47355 -0.46152 -0.45813 -0.45612 -0.45466 -0.44435 -0.44272 -0.44141 -0.43599 -0.43086 -0.42960 -0.42081 -0.41358 -0.40170 -0.39572 -0.39338 -0.38948 -0.38666 -0.37944 -0.37705 -0.37295 -0.35795 -0.35284 -0.34584 -0.33674 -0.33264 -0.32743 -0.32441 -0.31332 -0.30685 -0.29705 -0.28074 -0.26943 -0.24655 -0.05090 -0.04590 -0.03024 -0.01464 -0.00522 0.00228 0.00935 0.01210 0.01409 0.01980 0.02190 0.02496 0.03191 0.03307 0.04124 0.04369 0.04831 0.05016 0.05172 0.05770 0.06163 0.06602 0.06806 0.07450 0.07695 0.07826 0.08093 0.08587 0.08899 0.09159 0.09537 0.10017 0.10288 0.10409 0.10685 0.10814 0.11088 0.11404 0.11469 0.11767 0.12134 0.12507 0.12750 0.13069 0.13291 0.13693 0.14074 0.14097 0.14459 0.14748 0.15349 0.15499 0.15594 0.15772 0.16153 0.16474 0.16758 0.17101 0.17383 0.17787 0.17903 0.18161 0.18439 0.18790 0.18883 0.19012 0.19506 0.19934 0.20067 0.20088 0.20333 0.20506 0.20942 0.21366 0.21533 0.21784 0.22110 0.22334 0.22549 0.23057 0.23321 0.23524 0.23800 0.24071 0.24296 0.24645 0.25011 0.25491 0.25622 0.25924 0.25977 0.26219 0.26311 0.26769 0.27034 0.27332 0.27436 0.27685 0.28495 0.28691 0.28852 0.29244 0.29389 0.29655 0.29821 0.30193 0.30411 0.30653 0.30711 0.31066 0.31539 0.32021 0.32080 0.32357 0.32622 0.32835 0.33135 0.33240 0.33567 0.33925 0.34152 0.34540 0.34900 0.34956 0.35181 0.35739 0.35816 0.36151 0.36469 0.36615 0.37016 0.37692 0.37818 0.38022 0.38556 0.38648 0.38747 0.38980 0.39357 0.39692 0.40263 0.40468 0.40901 0.41240 0.41593 0.41813 0.42160 0.42348 0.42654 0.42921 0.43196 0.43710 0.44431 0.44870 0.45368 0.45403 0.45597 0.45897 0.46094 0.46470 0.46769 0.47158 0.47311 0.47987 0.48192 0.48640 0.48962 0.49863 0.50062 0.50618 0.50843 0.51368 0.52200 0.52760 0.53288 0.53413 0.53781 0.54252 0.54291 0.54898 0.55177 0.55546 0.55838 0.56115 0.56953 0.57502 0.57587 0.57725 0.58161 0.58855 0.59123 0.59281 0.59582 0.60032 0.60453 0.60803 0.61158 0.61475 0.61736 0.61986 0.62598 0.63048 0.63277 0.63614 0.63885 0.64135 0.65246 0.65311 0.65852 0.66122 0.66396 0.66557 0.66973 0.67386 0.67946 0.68438 0.68800 0.69226 0.69472 0.69968 0.70119 0.70337 0.70696 0.71096 0.71846 0.72223 0.72549 0.72715 0.72871 0.73410 0.73628 0.74675 0.75163 0.75438 0.76100 0.76802 0.77029 0.78175 0.78494 0.78893 0.79836 0.80210 0.80626 0.80975 0.81318 0.82026 0.82371 0.82947 0.83742 0.83780 0.84356 0.84903 0.85397 0.85960 0.86434 0.86606 0.87497 0.87708 0.88490 0.88986 0.89349 0.90331 0.90728 0.91297 0.92172 0.93164 0.93356 0.94170 0.94331 0.94796 0.95420 0.95864 0.96625 0.97131 0.97606 0.98165 0.98533 0.98888 0.99519 1.00434 1.00705 1.01284 1.02334 1.02842 1.03210 1.03607 1.03988 1.04952 1.05234 1.05452 1.06393 1.06701 1.06997 1.07578 1.07878 1.09129 1.09309 1.09571 1.10138 1.10432 1.10749 1.10929 1.11866 1.12001 1.12857 1.13151 1.13692 1.14083 1.14636 1.14994 1.15121 1.15606 1.15995 1.16302 1.16808 1.17362 1.17848 1.17884 1.18753 1.18876 1.19345 1.19458 1.20016 1.20286 1.20402 1.21185 1.21857 1.22366 1.22724 1.23408 1.23833 1.23959 1.24398 1.24994 1.25349 1.25883 1.26353 1.26680 1.27258 1.27309 1.28552 1.28748 1.29054 1.29751 1.30462 1.30805 1.31053 1.32030 1.32474 1.32875 1.33093 1.33395 1.33715 1.33851 1.34141 1.34757 1.35007 1.35413 1.36029 1.36562 1.36815 1.36939 1.37524 1.37748 1.38283 1.38759 1.39467 1.39552 1.40260 1.40863 1.41381 1.41701 1.42308 1.42477 1.43293 1.44077 1.44228 1.44688 1.44925 1.45383 1.45930 1.46503 1.46807 1.46973 1.47876 1.47961 1.48843 1.49073 1.49430 1.50139 1.50440 1.50753 1.51229 1.51774 1.52304 1.52857 1.53213 1.53638 1.54126 1.54557 1.55141 1.56057 1.56431 1.56860 1.57310 1.58040 1.58768 1.59519 1.59754 1.60503 1.60933 1.61843 1.62683 1.63120 1.63212 1.64376 1.65406 1.65768 1.66649 1.66880 1.67543 1.68290 1.68672 1.69195 1.70077 1.70478 1.71869 1.72133 1.72784 1.73727 1.75237 1.75480 1.76123 1.76607 1.77012 1.78755 1.79578 1.80886 1.81010 1.81686 1.82488 1.83137 1.83564 1.84492 1.84813 1.85062 1.85927 1.87257 1.87341 1.89264 1.90415 1.91311 1.91787 1.92708 1.93155 1.94520 1.95252 1.95452 1.96649 1.98009 1.98693 1.99275 1.99846 2.00381 2.01608 2.02144 2.02843 2.03327 2.04302 2.04750 2.05630 2.06445 2.07675 2.08604 2.08801 2.09301 2.10045 2.10567 2.12011 2.12536 2.13499 2.13903 2.14584 2.15432 2.16362 2.16443 2.16811 2.17311 2.17631 2.18429 2.19312 2.20238 2.21083 2.21491 2.22607 2.23986 2.24792 2.24957 2.25530 2.25905 2.27716 2.27978 2.28285 2.29338 2.30387 2.30746 2.31127 2.32218 2.33075 2.34555 2.35164 2.35478 2.36559 2.37235 2.37655 2.38117 2.39105 2.40612 2.42102 2.42973 2.43453 2.44280 2.45968 2.46026 2.49368 2.49778 2.50195 2.51872 2.52502 2.53373 2.54286 2.56064 2.58081 2.59141 2.60314 2.61464 2.61652 2.63422 2.64254 2.65433 2.66018 2.67454 2.67515 2.69884 2.72144 2.73522 2.75478 2.76178 2.76878 2.76966 2.77591 2.79330 2.79938 2.81432 2.82798 2.83492 2.84390 2.85404 2.85927 2.86925 2.87279 2.88056 2.88981 2.89880 2.90006 2.90667 2.91785 2.92785 2.93078 2.93859 2.94945 2.96463 2.96725 2.97360 2.97499 2.98296 2.99035 2.99616 3.00852 3.01278 3.02109 3.02189 3.02980 3.03602 3.04742 3.05566 3.06217 3.07014 3.08636 3.09158 3.10463 3.11526 3.11960 3.12354 3.12948 3.13734 3.14052 3.16089 3.16861 3.17611 3.18137 3.18665 3.19255 3.20181 3.20731 3.21340 3.21754 3.22429 3.23010 3.23627 3.24967 3.25279 3.26340 3.26512 3.27478 3.27611 3.28656 3.29091 3.30640 3.31208 3.31371 3.32979 3.33588 3.35138 3.35281 3.35954 3.37771 3.38432 3.39304 3.39589 3.39992 3.41178 3.42004 3.42742 3.44124 3.44629 3.45484 3.45989 3.46321 3.47428 3.48460 3.49451 3.49769 3.51663 3.52294 3.52911 3.53625 3.54126 3.54990 3.56544 3.56988 3.57285 3.59736 3.60826 3.61547 3.61968 3.62829 3.63408 3.64716 3.65269 3.67007 3.67267 3.68174 3.69126 3.70504 3.72055 3.73044 3.74220 3.75158 3.76216 3.76630 3.79127 3.79407 3.80073 3.80482 3.80599 3.82122 3.82918 3.83943 3.84505 3.86033 3.86867 3.89147 3.90563 3.91682 3.93231 3.95089 3.96184 3.96871 3.97627 3.98894 4.01607 4.02815 4.04269 4.04961 4.05267 4.05715 4.07107 4.08960 4.09932 4.12158 4.12606 4.13315 4.14940 4.15339 4.17380 4.18846 4.20164 4.21834 4.23094 4.24489 4.25502 4.26042 4.26324 4.27233 4.28073 4.30841 4.31638 4.32119 4.33203 4.33871 4.34241 4.34670 4.35304 4.35704 4.35947 4.37879 4.38632 4.40213 4.41047 4.41814 4.43483 4.43534 4.44983 4.46050 4.46820 4.46985 4.47198 4.48700 4.49548 4.50449 4.51885 4.53742 4.54665 4.54879 4.55388 4.57234 4.57843 4.58865 4.60603 4.61528 4.62829 4.64208 4.65462 4.66110 4.67238 4.67505 4.68320 4.68566 4.70302 4.71010 4.71283 4.72006 4.73071 4.73725 4.74198 4.75287 4.75720 4.76342 4.77500 4.77786 4.79438 4.80190 4.80831 4.82002 4.82436 4.83766 4.86190 4.87267 4.89403 4.91347 4.92683 4.95045 4.95846 4.98579 5.00091 5.03608 5.05855 5.06669 5.07719 5.10330 5.11023 5.12621 5.13917 5.14814 5.16822 5.18022 5.19064 5.19331 5.20519 5.20878 5.21189 5.22969 5.24671 5.26897 5.27725 5.28685 5.29699 5.33613 5.34744 5.35391 5.37716 5.38978 5.40741 5.41502 5.44798 5.45934 5.47925 5.50069 5.51008 5.52130 5.56659 5.57908 5.58792 5.61909 5.62737 5.64013 5.64476 5.66990 5.68907 5.70905 5.71880 5.72679 5.75326 5.77986 5.78961 5.79988 5.81701 5.82067 5.82741 5.85979 5.87434 5.87888 5.92062 5.96021 6.01341 6.04104 6.05087 6.11261 6.11712 6.14101 6.27753 6.32276 6.32749 6.35520 6.37407 6.46406 6.47431 6.49058 6.50138 6.51128 6.51308 6.55187 6.59735 6.60403 6.60833 6.62461 6.63214 6.63840 6.65039 6.66085 6.72872 6.74411 6.74979 6.75214 6.76193 6.82344 6.88082 6.88640 6.89355 6.89791 6.92172 6.93607 6.95470 6.97197 7.05097 7.09666 7.10204 7.14011 7.16933 7.17447 7.18277 7.20612 7.22104 7.24320 7.25906 7.26309 7.28839 7.31390 7.31484 7.32817 7.33602 7.34121 7.35726 7.37490 7.38027 7.39504 7.39831 7.41282 7.43369 7.44788 7.45406 7.47280 7.49235 7.49819 7.50604 7.51562 7.53005 7.55861 7.56377 7.61272 7.62190 7.62698 7.65841 7.66635 7.68902 7.70431 7.73745 7.75294 7.77318 7.79625 7.82509 7.83200 7.85644 7.86663 7.87333 7.90648 7.91093 7.94100 7.95007 7.95189 8.01365 8.01629 8.02617 8.06662 8.10195 8.13237 8.16953 8.18286 8.20673 8.26618 8.28727 8.31196 8.31926 8.32752 8.34260 8.36701 8.40185 8.42014 8.44354 8.45056 8.54450 8.57647 8.69406 8.74077 8.93068 8.96594 9.36025 10.06417 10.07942 10.20943 10.46207 10.50278 10.54816 10.64223 10.66351 10.71804 10.77670 10.80556 11.02589 11.10432 11.29362 11.39179 11.52620 12.23334 14.39948 14.41156 14.43093 14.44525 14.46875 14.47066 14.60224 14.67709 14.68278 14.76185 14.86573 14.91751 15.09071 15.10397 15.20655 19.29574 19.31829 19.32795 19.34503 19.34905 19.37515 19.37913 19.39216 19.40172 19.44119 19.45732 19.49594 19.68504 19.75691 19.80485 24.12465 24.28028 24.34180 24.42055 24.45232 24.51302 24.51767 24.97059 24.98439 25.08962 25.13240 25.24124 25.35729 25.42978 25.79018 26.19089 26.30832 26.61536 27.15290 28.18832 28.39510 36.10464 36.21831 36.29133 50.25034 50.47475 50.48595 67.00784 67.01288 67.04381 216.08722 216.11749 1-A. Mulliken charges: 1 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 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.574170 -0.569581 -0.579258 -0.454655 -0.424566 -0.531967 -0.861290 -0.796651 -0.368411 -0.873765 -0.770927 0.980621 -0.195978 0.052176 -0.452171 0.002779 1.080364 0.699072 0.981041 0.509610 -0.588579 1.118555 -0.522401 1.001076 -0.150930 -0.327221 0.185034 0.174310 0.167061 0.194241 0.177681 0.220452 0.197199 0.177506 0.191127 0.173016 0.185068 0.201672 0.202833 0.170024 -0.00000 4.0817 -1.9900 5.4497 7.0936 -165.0233 -161.8347 -171.6651 -15.3617 3.4013 -1.6256 1.1511 4.3397 -5.4907 -15.3617 3.4013 -1.6256 140.0430 -28.9956 16.8506 22.6852 29.6523 31.9117 47.8882 -11.3818 -9.0288 5.6998 -9778.1755 -3292.4600 -1163.6156 -117.5636 75.4983 -98.4193 -9.9923 -35.3571 -40.6052 -2309.6999 -1664.1140 -777.8168 -32.5277 33.3188 -76.1337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2023-03-17T00:00:00.000 0 Single Point carfentrazone-ethyl CONF110 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2190.4782585 RMSD=2.511e-09 Dipole=1.5618013,0.7002815,-2.2043462 Quadrupole=-1.4956979,5.2720163,-3.7763184,10.5709652,-3.5855947,-2.3350098 PG=C01 [X(C15H14Cl2F3N3O3)] 0 -4.9443245706 1.7528619005 -0.8806153303 0 -3.7862686 -2.8207769938 0.3697961687 0 1.2089591885 -3.1102652572 1.0846057831 0 4.252842094 2.4955887978 0.5068433859 0 5.7463001782 0.9096911436 0.3140885672 0 -1.8980492508 2.3050357716 -0.366549086 0 2.2840016053 -0.3941653167 1.8977390451 0 -2.4336677599 1.5980064033 1.7090461485 0 1.7549537262 -0.7904456865 -0.3537760464 0 3.5415812682 0.3634168684 0.0501358278 0 2.2535051724 -0.3782644349 -1.5882255539 0 -1.9420115151 -1.0726210295 -0.6750879956 0 -3.0609888378 -0.2335878467 -1.2474385168 0 0.4412753932 -1.3014778188 -0.235221384 0 -0.6256131949 -0.6416998555 -0.8337128862 0 -3.634326687 0.689643435 -0.1648096506 0 2.488104205 -0.2965216512 0.6964729265 0 -2.1527029849 -2.2167817383 0.1061406145 0 3.3183008666 0.3098389477 -1.326221181 0 0.1816933053 -2.4414012648 0.5172543522 0 -1.1052585279 -2.9146554563 0.6975169647 0 4.4785900062 1.1643746685 0.7562515063 0 4.2075249004 0.9272718065 -2.3374401903 0 -2.5932832125 1.5845944665 0.5043104512 0 -0.8583819577 3.2049160902 0.1532436982 0 0.4482519767 2.4700324171 0.3778029224 0 -3.8704295719 -0.8571056135 -1.6279168051 0 -2.6785140032 0.3704157603 -2.0697166155 0 -0.426960926 0.2494189998 -1.4129800429 0 -4.1233950488 0.1247153815 0.6240607652 0 -1.2723534751 -3.8045564392 1.2894207343 0 4.4110468583 0.9794092918 1.8258137921 0 4.3162480297 1.9980857255 -2.1509565718 0 3.7797136448 0.7765030776 -3.3276760043 0 5.200233479 0.4727540124 -2.3004188121 0 -0.7688450782 3.9633934911 -0.6223107214 0 -1.233819874 3.6649083088 1.0671205305 0 0.3299913419 1.6647592922 1.1045444083 0 0.8318402369 2.054778674 -0.5559690779 0 1.1860552578 3.1780619102 0.7652052377