Gaussian 16 GINC-BELVIS10 APULGAR Optimization Dicloromezotiaz CONF10 octanol EM64L-G16RevC.01 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 115 115 720 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C19H12Cl3N3O2S)] C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 440.64619999999974 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.3708,.2983,-1.1063;3.8296,-.194,3.5989;-5.2173,-2.6425,3.2172;-3.9154,-2.5498,.5499;.2994,-1.3984,.12;1.8673,2.4335,-2.0496;-1.0893,-.1315,-1.137;-.3179,1.7584,-2.2475;-3.3432,-.9449,2.4523;-1.3705,.9774,-1.8746;1.2026,.56,-.7932;-2.01,-1.2602,-1.0526;-2.674,1.3772,-2.2741;.1759,-.3793,-.5449;1.0437,1.6091,-1.6885;-.4576,2.7894,-3.1185;2.5023,.3787,-.1241;-2.7778,2.4169,-3.1719;-2.704,-1.3526,.2686;-1.6659,3.1121,-3.6375;-3.9647,.8205,-1.7379;2.5574,.1929,1.2581;3.6936,.4021,-.8489;-2.5504,-.6058,1.3911;4.9011,.2516,-.19;3.7811,.0361,1.8825;4.9749,.0644,1.1799;-4.0927,-1.937,2.1494;-1.4297,-2.1667,-1.227;-2.7181,-1.2134,-1.8738;.4474,3.3264,-3.3488;-3.7654,2.7206,-3.4949;-1.7546,3.9244,-4.3429;-3.9108,.5708,-.6815;-4.3159,-.0556,-2.2846;-4.7361,1.5822,-1.8392;1.6502,.1891,1.846;3.6802,.5243,-1.9224;-1.8665,.2242,1.4964;5.9253,-.0538,1.6813; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5524742/Gau-1522297.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5524742/" chk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/octanol/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Dicloromezotiaz CONF10 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -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 R42 R43 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.7325 1.7324 1.7037 1.7262 1.722 1.2231 1.22 1.3611 1.4591 1.4187 1.3627 1.4795 1.3569 1.3673 1.2798 1.4207 1.4135 1.3883 1.473 1.4952 1.0904 1.0854 1.3777 1.5044 1.3541 1.0772 1.3957 1.3946 1.3916 1.0825 1.357 1.0794 1.0869 1.0908 1.0888 1.3828 1.081 1.3838 1.0806 1.0806 1.3846 1.3855 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 88.674 122.0909 123.5518 113.7923 123.3447 122.1146 114.4543 110.378 117.1054 124.8291 118.0649 122.1601 118.6422 119.1367 113.0701 107.3415 109.5428 109.6906 111.6153 105.1959 117.6975 125.6485 116.5398 117.5506 125.154 117.2828 116.1821 128.6326 115.1665 121.2645 115.4354 123.2958 120.066 121.0342 118.8967 122.3309 118.3541 119.2789 120.8377 109.0453 130.1169 117.7594 120.2091 121.9275 112.8838 113.256 108.4122 108.5779 106.6322 106.6883 119.814 120.3981 119.7781 119.7454 120.5081 119.742 116.0932 118.8077 125.0967 119.0468 118.7955 122.1576 119.1618 118.7489 122.0883 117.295 121.3696 121.3354 120.1835 124.0076 115.8083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 40 179.8069 -0.2655 -179.9516 0.3212 -159.1052 21.1966 11.7346 -167.9636 -106.7883 132.1028 18.3853 81.5487 -39.5602 -153.2777 178.4682 -2.7587 -10.008 168.765 -11.9469 167.7723 171.6214 -8.6594 -175.3604 3.1966 1.3197 179.8767 1.5825 -179.1534 -175.1432 4.1209 0.0477 179.5159 -179.9858 -0.2703 -171.1331 12.9015 9.1714 -166.7941 171.935 -6.7345 -5.1985 176.1319 -175.2672 6.3906 1.8527 -176.4895 -51.3936 129.2465 131.3845 -47.9754 175.8642 -4.0463 -64.3658 115.7237 51.8183 -128.0922 -3.1006 179.1034 173.2353 -4.5607 35.4202 -88.4826 153.3215 -140.5868 95.5104 -22.6855 4.756 -178.8809 -174.4489 1.9142 -179.3779 -0.5165 -0.0044 178.8571 178.9065 -1.8692 -0.4608 178.7636 -3.8572 179.8461 173.9191 -2.3776 0.1855 -179.245 -179.8958 0.6737 -179.9749 0.3873 1.1565 -178.4814 -179.4351 0.5738 1.3345 -178.6566 179.8103 -0.1162 -0.1985 179.875 -179.9252 0.0014 -0.2859 179.6407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 748 A 720 A 1169 748 3116.3360168841 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= 720 RedAO= T EigKep= 1.01D-06 NBF= 720 NBsUse= 716 1.00D-06 EigRej= 6.86D-07 NBFU= 716 Berny optimization. local minimum Step number 17 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00340 0.00699 0.00987 0.01412 0.01494 0.01590 0.01681 0.01736 0.01825 0.01924 0.01938 0.02136 0.02182 0.02204 0.02215 0.02241 0.02284 0.02287 0.02289 0.02293 0.02300 0.02305 0.02422 0.02431 0.02456 0.02480 0.02530 0.02663 0.03269 0.04070 0.04895 0.05046 0.06112 0.06874 0.07061 0.07430 0.10236 0.14729 0.15275 0.15733 0.15971 0.15982 0.15991 0.15999 0.16009 0.16016 0.16049 0.16145 0.18962 0.21294 0.21998 0.22242 0.23468 0.23511 0.23637 0.24500 0.24529 0.24654 0.24820 0.24865 0.24946 0.24997 0.25000 0.25022 0.25085 0.25216 0.26748 0.27379 0.29926 0.30307 0.31938 0.32250 0.32339 0.32851 0.33507 0.34482 0.34691 0.34836 0.34942 0.35004 0.35350 0.35704 0.35706 0.35838 0.35916 0.35988 0.36017 0.36073 0.36202 0.36431 0.37231 0.38995 0.41428 0.43189 0.43391 0.43561 0.44742 0.46288 0.46952 0.47755 0.47856 0.48264 0.48728 0.49573 0.49859 0.50809 0.52739 0.52950 0.55371 0.69731 0.88380 0.92989 0.94786 -2.49752151e-09 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 R42 R43 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.33936 3.33855 3.27736 3.30495 3.30684 2.33288 2.32504 2.59514 2.78708 2.70913 2.60155 2.83637 2.58095 2.61109 2.43214 2.69718 2.68809 2.63701 2.79976 2.83868 2.06121 2.05084 2.61809 2.85674 2.57301 2.03775 2.65092 2.64949 2.64019 2.04831 2.57070 2.04338 2.05615 2.06500 2.06087 2.62093 2.04240 2.62316 2.04180 2.04197 2.62702 2.62864 2.04323 1.53839 2.12858 2.15629 1.98320 2.15475 2.12716 1.99964 1.92670 2.03708 2.18350 2.06252 2.12743 2.07186 2.08274 1.98186 1.85840 1.90176 1.90685 1.94909 1.85979 2.05462 2.18591 2.04067 2.04554 2.18195 2.05527 2.02463 2.24606 2.01205 2.11572 1.99856 2.16880 2.09507 2.11162 2.07649 2.13537 2.06367 2.08347 2.10911 1.90785 2.26622 2.05944 2.09499 2.12714 1.95848 1.97121 1.89128 1.89280 1.87736 1.86835 2.08719 2.10021 2.09579 2.08585 2.10093 2.09641 2.03037 2.07772 2.17509 2.07658 2.06754 2.13906 2.07667 2.06852 2.13798 2.03981 2.12170 2.12168 2.10352 2.15819 2.02147 -3.13831 0.00189 -3.13949 0.00005 -2.73369 0.42183 0.21005 -2.91762 -1.86225 2.32183 0.32212 1.45912 -0.63998 -2.63969 3.10439 -0.06696 -0.22026 2.89158 -0.19242 2.93625 3.01377 -0.14075 -3.07916 0.03303 0.00212 3.11431 0.02673 -3.13009 -3.05561 0.07076 0.00360 3.14059 3.13751 -0.00196 -3.00793 0.20364 0.14778 -2.92384 3.00167 -0.10762 -0.08781 3.08609 -3.05518 0.12027 0.03398 -3.07375 -0.82608 2.31793 2.36626 -0.77291 3.02893 -0.11095 -1.18278 1.96053 0.87014 -2.26974 -0.04848 3.13275 3.02903 -0.07293 0.63277 -1.51328 2.70308 -2.43936 1.69779 -0.36904 0.07678 -3.12473 -3.04805 0.03362 -3.13956 0.00244 -0.00034 -3.14152 3.13838 -0.00569 -0.00082 3.13830 -0.06395 3.13873 3.03758 -0.04293 -0.00351 -3.14022 3.13652 -0.00018 3.13752 0.00111 -0.00449 -3.14089 3.13808 0.00131 -0.00105 -3.13782 -3.13737 0.00396 -0.00057 3.14076 -3.13709 0.00477 -0.00066 3.14120 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00001 0.00005 0.00004 0.00004 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00006 -0.00004 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00004 -0.00000 0.00002 0.00019 0.00016 0.00021 0.00018 -0.00001 0.00000 0.00002 0.00003 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 -0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00006 0.00000 0.00006 0.00005 0.00004 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00007 -0.00006 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00018 0.00014 0.00020 0.00017 -0.00004 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00004 0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.33934 3.33854 3.27736 3.30494 3.30686 2.33287 2.32504 2.59514 2.78707 2.70913 2.60155 2.83639 2.58096 2.61110 2.43215 2.69719 2.68810 2.63703 2.79973 2.83867 2.06121 2.05084 2.61809 2.85673 2.57301 2.03775 2.65092 2.64950 2.64020 2.04831 2.57070 2.04338 2.05616 2.06500 2.06087 2.62093 2.04240 2.62316 2.04180 2.04197 2.62702 2.62864 2.04323 1.53838 2.12856 2.15630 1.98321 2.15476 2.12716 1.99964 1.92669 2.03708 2.18350 2.06253 2.12741 2.07186 2.08276 1.98188 1.85840 1.90175 1.90686 1.94907 1.85978 2.05462 2.18590 2.04068 2.04554 2.18194 2.05528 2.02462 2.24607 2.01205 2.11572 1.99856 2.16880 2.09507 2.11164 2.07647 2.13537 2.06368 2.08347 2.10910 1.90786 2.26623 2.05944 2.09499 2.12713 1.95848 1.97121 1.89128 1.89279 1.87736 1.86835 2.08720 2.10020 2.09578 2.08586 2.10093 2.09639 2.03037 2.07772 2.17509 2.07658 2.06754 2.13905 2.07667 2.06853 2.13798 2.03981 2.12169 2.12168 2.10351 2.15819 2.02148 -3.13832 0.00186 -3.13943 0.00005 -2.73363 0.42188 0.21009 -2.91759 -1.86225 2.32180 0.32210 1.45915 -0.63999 -2.63968 3.10434 -0.06699 -0.22033 2.89153 -0.19242 2.93626 3.01377 -0.14074 -3.07918 0.03299 0.00211 3.11427 0.02673 -3.13008 -3.05561 0.07076 0.00355 3.14059 3.13747 -0.00194 -3.00792 0.20364 0.14777 -2.92385 3.00167 -0.10763 -0.08779 3.08610 -3.05517 0.12031 0.03398 -3.07373 -0.82590 2.31807 2.36646 -0.77275 3.02889 -0.11097 -1.18279 1.96053 0.87011 -2.26975 -0.04847 3.13276 3.02903 -0.07292 0.63278 -1.51325 2.70310 -2.43934 1.69781 -0.36902 0.07678 -3.12473 -3.04806 0.03362 -3.13958 0.00242 -0.00032 -3.14151 3.13839 -0.00569 -0.00085 3.13826 -0.06395 3.13872 3.03757 -0.04294 -0.00347 -3.14022 3.13655 -0.00020 3.13751 0.00111 -0.00449 -3.14089 3.13809 0.00132 -0.00103 -3.13780 -3.13735 0.00397 -0.00056 3.14076 -3.13710 0.00477 -0.00067 3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000574 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.113128e-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 R42 R43 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.7671 1.7667 1.7343 1.7489 1.7499 1.2345 1.2304 1.3733 1.4749 1.4336 1.3767 1.5009 1.3658 1.3817 1.287 1.4273 1.4225 1.3954 1.4816 1.5022 1.0907 1.0853 1.3854 1.5117 1.3616 1.0783 1.4028 1.4021 1.3971 1.0839 1.3604 1.0813 1.0881 1.0928 1.0906 1.3869 1.0808 1.3881 1.0805 1.0806 1.3902 1.391 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 88.143 121.9586 123.5466 113.6292 123.4583 121.8775 114.571 110.3916 116.7163 125.1052 118.174 121.8925 118.7086 119.3324 113.5523 106.4783 108.9626 109.2542 111.6746 106.5581 117.7211 125.2432 116.9219 117.2007 125.0166 117.7583 116.0026 128.6898 115.2818 121.2217 114.5088 124.2633 120.0387 120.9871 118.9741 122.3477 118.2398 119.3741 120.8431 109.3117 129.8451 117.9973 120.0342 121.8759 112.2125 112.9421 108.3623 108.4493 107.5648 107.0483 119.5871 120.3329 120.08 119.5101 120.3745 120.1152 116.3314 119.0448 124.6232 118.9794 118.4611 122.559 118.9844 118.5176 122.4974 116.8723 121.5644 121.5634 120.5227 123.6553 115.8219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 -179.812 0.1082 -179.8794 0.003 -156.6289 24.169 12.0349 -167.1671 -106.6993 133.0308 18.4558 83.6015 -36.6684 -151.2434 177.8682 -3.8362 -12.62 165.6756 -11.0247 168.2347 172.6765 -8.0641 -176.423 1.8923 0.1214 178.4367 1.5316 -179.3407 -175.0735 4.0542 0.206 179.9424 179.7661 -0.1122 -172.3415 11.6676 8.467 -167.5238 171.9831 -6.1659 -5.0311 176.8199 -175.049 6.891 1.9471 -176.1129 -47.331 132.8075 135.5768 -44.2846 173.545 -6.3569 -67.7683 112.3298 49.8554 -130.0464 -2.7776 179.4931 173.5506 -4.1788 36.2549 -86.7043 154.8752 -139.7648 97.2761 -21.1444 4.3992 -179.0339 -174.6404 1.9265 -179.8838 0.1398 -0.0196 -179.9961 179.8157 -0.3258 -0.0471 179.8113 -3.6641 179.8358 174.0404 -2.4597 -0.2012 -179.9211 179.7095 -0.0104 179.7664 0.0636 -0.257 -179.9598 179.7989 0.075 -0.06 -179.7839 -179.7578 0.2269 -0.0325 179.9522 -179.7418 0.2735 -0.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0504681927 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.3708,.2983,-1.1063;3.8297,-.194,3.5989;-5.2173,-2.6425,3.2172;-3.9154,-2.5498,.5499;.2994,-1.3984,.12;1.8673,2.4335,-2.0496;-1.0893,-.1315,-1.137;-.3179,1.7584,-2.2475;-3.3432,-.9449,2.4523;-1.3705,.9774,-1.8746;1.2026,.56,-.7932;-2.01,-1.2602,-1.0526;-2.6739,1.3771,-2.2741;.1759,-.3793,-.5449;1.0437,1.6091,-1.6884;-.4576,2.7894,-3.1185;2.5024,.3787,-.1241;-2.7778,2.4169,-3.1719;-2.704,-1.3527,.2686;-1.6658,3.1121,-3.6375;-3.9647,.8205,-1.7379;2.5574,.1929,1.2581;3.6936,.4021,-.8489;-2.5504,-.6058,1.3911;4.9011,.2516,-.19;3.7811,.0361,1.8825;4.9749,.0644,1.1799;-4.0927,-1.937,2.1494;-1.4297,-2.1667,-1.227;-2.7181,-1.2134,-1.8738;.4474,3.3264,-3.3488;-3.7654,2.7206,-3.4949;-1.7546,3.9244,-4.3429;-3.9108,.5708,-.6815;-4.3159,-.0556,-2.2846;-4.7361,1.5822,-1.8392;1.6502,.1891,1.846;3.6802,.5243,-1.9224;-1.8665,.2242,1.4964;5.9253,-.0538,1.6814; 0.000000 5.370109 0.000000 12.713165 9.380211 0.000000 10.800914 8.650500 2.969485 0.000000 6.422155 5.100522 6.447824 4.390334 0.000000 5.072554 6.531501 10.183170 8.064148 4.674321 0.000000 7.472554 6.828546 6.504210 4.084214 2.261416 4.019143 0.000000 6.940630 7.429259 8.557769 6.271236 3.993945 2.295603 2.323754 0.000000 10.419690 7.302608 2.641833 2.553812 4.348961 7.670066 4.315620 6.208731 0.000000 7.808895 7.640190 7.336754 4.979552 3.522995 3.554449 1.361092 1.362738 5.129187 0.000000 5.184238 5.173034 8.219186 6.137496 2.342024 2.351699 2.418549 2.421365 5.784668 2.822149 0.000000 8.524633 7.541497 5.516196 2.803850 2.593749 5.447111 1.459052 3.661022 3.763065 2.468092 3.701528 0.000000 9.183412 8.902656 7.265030 4.993734 4.719798 4.667877 2.465729 2.386883 5.308345 1.420715 4.229497 2.981369 0.000000 6.257090 5.527698 6.954284 4.759011 1.223116 3.610669 1.418719 2.777092 4.656914 2.449456 1.413546 2.410758 3.767844 0.000000 5.516768 6.242466 9.019001 6.848351 3.587454 1.219962 2.807788 1.479450 6.550857 2.502445 1.388300 4.238241 3.770677 2.452476 0.000000 7.541953 8.509037 9.607384 7.343114 5.347792 2.583391 3.585645 1.356889 7.301051 2.379958 3.624008 4.803914 2.760421 4.131004 2.385782 0.000000 3.991979 3.993784 8.937852 7.086447 2.840881 2.886739 3.766494 3.790244 6.523800 4.292030 1.473043 4.889721 5.693285 2.482768 2.467521 4.851686 0.000000 9.615241 9.814254 8.507047 6.309906 5.904514 4.778790 3.672346 2.709186 6.576722 2.394994 4.995055 4.313071 1.377693 4.841943 4.178234 2.350595 6.428368 0.000000 9.325652 7.424410 4.083453 1.726199 3.007449 6.372281 2.464604 4.658652 2.311534 3.435203 4.477438 1.495220 3.730688 3.146899 5.162144 5.803071 5.500727 5.104159 0.000000 8.883262 9.669330 9.628877 7.392733 6.190810 3.932525 4.135878 2.362568 7.507208 2.784269 4.778227 5.090924 2.425950 5.014570 3.660549 1.354064 6.098306 1.391596 6.022417 0.000000 10.367917 9.500649 6.173708 4.073793 5.153458 6.058943 3.087868 3.799820 4.589196 2.602528 5.259418 2.935952 1.504441 4.472917 5.070371 4.252360 6.679982 2.452262 3.215279 3.760921 0.000000 4.488147 2.692177 8.504309 7.065427 2.987588 4.054306 4.374933 4.796520 6.126756 5.084970 2.485523 5.320841 6.422243 3.041325 3.602586 5.914862 1.395691 7.282532 5.572234 7.093915 7.204640 0.000000 2.691567 4.489559 10.257000 8.280477 3.962416 2.983952 4.821191 4.459525 7.888455 5.198826 2.496558 5.944358 6.597529 3.616227 3.030427 5.299285 1.394563 7.164867 6.727318 6.621494 7.721035 2.402887 0.000000 9.308176 6.763791 3.820359 2.519928 3.219545 6.371199 2.958259 4.879880 1.367303 3.816228 4.496191 2.586889 4.169079 3.351454 5.225656 6.020295 5.366151 5.478136 1.357017 6.316028 3.718256 5.171548 6.709742 0.000000 1.732501 3.962621 11.062006 9.280427 4.898414 4.174116 6.076950 5.808751 8.739689 6.534358 3.760041 7.126948 7.936763 4.780387 4.355192 6.613014 2.403054 8.517452 7.786028 7.949398 9.017897 2.755671 1.383810 7.665555 0.000000 3.963338 1.732405 9.483029 8.227910 4.157675 4.987170 5.732952 6.068325 7.214041 6.445197 3.752657 6.620571 7.793800 4.366076 4.766457 7.110307 2.403963 8.615970 6.825687 8.342730 8.586025 1.382765 2.757161 6.382903 2.365653 0.000000 2.688807 2.688843 10.740545 9.288058 5.012309 5.069529 6.494735 6.529182 8.475162 7.101242 4.285902 7.451673 8.494624 5.118849 5.105663 7.444028 2.812968 9.196626 7.861571 8.751896 9.434079 2.422239 2.423160 7.558061 1.384612 1.385530 0.000000 11.183961 8.240321 1.703688 1.722000 4.868195 8.500311 4.804278 6.873033 1.279767 5.665424 6.552472 3.879240 5.706509 5.282694 7.327179 7.956411 7.350268 7.000189 2.409870 8.054310 4.767789 7.039505 8.665293 2.173924 9.547380 8.121668 9.336355 0.000000 8.181559 7.405440 5.858577 3.079415 2.322594 5.719159 2.065471 4.205235 4.323299 3.210641 3.814699 1.090385 3.899180 2.497556 4.537359 5.393162 4.812086 5.158511 2.126804 5.807974 3.951046 5.257333 5.743625 3.247603 6.855845 6.455492 7.196481 4.306318 0.000000 9.245678 8.594312 5.848596 3.015592 3.621476 5.861457 2.089566 3.838265 4.379185 2.572061 4.436739 1.085355 2.621629 3.291922 4.706636 4.762554 5.731439 3.855889 2.146928 4.788311 2.389338 6.294183 6.691038 3.325178 7.939418 7.609911 8.374983 4.312668 1.728395 0.000000 7.020277 8.491296 10.527493 8.292349 5.863249 2.121526 4.382893 2.063227 8.140291 3.315956 3.841081 5.687512 3.833691 4.654783 2.461928 1.077161 4.828018 3.355668 6.701475 2.143627 5.323597 5.957607 5.033723 6.849462 6.266365 7.021754 7.186615 8.862613 6.180545 5.727587 0.000000 10.691826 10.793567 8.713365 6.645303 6.823216 5.822213 4.566707 3.790415 6.998776 3.376331 6.053793 4.989269 2.118099 5.817647 5.256071 3.329902 7.492073 1.082486 5.646368 2.140500 2.595553 8.304024 8.247000 6.034400 9.598267 9.647386 10.261677 7.325205 5.872349 4.381844 4.258649 0.000000 9.468140 10.545911 10.595713 8.397842 7.243505 4.538661 5.212457 3.338595 8.509277 3.863245 5.715264 6.145819 3.407845 6.055791 4.498547 2.114127 6.963565 2.165763 7.072062 1.079438 4.615665 7.992942 7.368650 7.350815 8.662216 9.193337 9.522955 9.053887 6.849501 5.781107 2.488911 2.492310 0.000000 10.293954 8.878101 5.218447 3.354835 4.716582 6.223139 2.943013 4.095344 3.527043 2.835833 5.114649 2.665225 2.171725 4.197879 5.161329 4.773458 6.440179 3.300608 2.461455 4.498431 1.086893 6.763244 7.608069 2.744215 8.831389 8.125568 9.092682 3.786352 3.734654 2.455071 5.805270 3.543701 5.413069 0.000000 10.757303 10.049112 6.146042 3.796819 5.374627 6.669573 3.425424 4.390516 4.916790 3.148151 5.749576 2.878559 2.179240 4.827779 5.643832 4.865894 7.165560 3.044143 3.286219 4.346042 1.090800 7.736548 8.150022 4.114678 9.457055 9.106856 9.916489 4.821804 3.729022 2.015447 5.937995 3.078191 5.161162 1.768224 0.000000 11.204803 10.300427 6.606555 4.843021 6.170774 6.661316 4.090006 4.440524 5.171361 3.419665 6.116124 4.016127 2.117426 5.445143 5.781823 4.625972 7.535547 2.511505 4.145504 3.873085 1.088772 8.044684 8.569249 4.472043 9.867409 9.422480 10.282103 5.357960 5.035984 3.447936 5.673565 2.231476 4.543520 1.744762 1.748531 0.000000 5.568846 2.823005 7.553871 6.336976 2.706276 4.501165 4.062802 4.805488 5.156296 4.856833 2.702495 4.888708 6.089745 2.865898 3.857019 5.987502 2.154890 7.053380 4.881031 7.043346 6.691045 1.081048 3.388680 4.299287 3.836415 2.136703 3.393103 6.131365 4.947607 5.906443 6.186635 8.016359 7.990422 6.120320 7.260605 7.503697 0.000000 2.820706 5.569838 10.752225 8.558956 4.392976 2.635919 4.878063 4.196816 8.403852 5.071210 2.723013 6.026580 6.420781 3.872263 2.860529 4.866467 2.154652 6.844683 7.005846 6.182128 7.652861 3.389131 1.080592 7.146852 2.136881 3.837454 3.392959 9.113536 5.816885 6.630285 4.509643 7.920435 6.852443 7.691908 8.025322 8.482908 4.293556 0.000000 8.638978 6.086146 4.733652 3.576196 3.036189 5.603237 2.768650 4.332288 2.112172 3.489544 3.843771 2.953210 4.024675 2.949997 4.531064 5.464643 4.662253 5.237538 2.166922 5.893808 3.901143 4.430358 6.037053 1.080635 6.974625 5.663875 6.850577 3.170751 3.650219 3.761654 6.201035 5.894969 6.913814 3.007071 4.513762 4.604858 3.534173 6.522599 0.000000 2.844864 2.844022 11.542054 10.215181 5.991386 6.047735 7.560100 7.595902 9.343128 8.181529 5.366972 8.479358 9.572947 6.174036 6.160446 8.477253 3.894058 10.266660 8.840175 9.794874 10.500891 3.403445 3.404507 8.498672 2.155075 2.155550 1.081093 10.204273 8.186508 9.417705 8.169171 11.331429 10.540336 10.135220 10.982370 11.346205 4.285227 4.285107 7.798979 0.000000 C19H12Cl3N3O2S 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 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3797,-.0842,1.1373;-3.4172,-3.8235,-1.3283;5.8777,-3.1557,-.2574;4.3717,-1.1077,1.2773;-.0103,-.9046,1.0983;-2.5012,2.6137,-.709;.9824,1.0508,.5461;-.2476,2.8202,-.3236;3.6397,-1.9719,-1.0117;.9695,2.2919,-.0125;-1.3668,.7116,.082;2.1185,.5606,1.3193;2.1264,3.0658,-.2971;-.1527,.2012,.5953;-1.4996,2.032,-.3259;-.3935,4.1074,-.7271;-2.543,-.1742,.0386;1.9417,4.3736,-.6887;2.922,-.4692,.5914;.6767,4.9244,-.8707;3.5431,2.5594,-.2916;-2.446,-1.437,-.5478;-3.7687,.2319,.5655;2.7105,-1.0498,-.6168;-4.8621,-.6129,.4902;-3.5567,-2.2592,-.5971;-4.7842,-1.8696,-.086;4.5493,-2.0978,-.1203;1.724,.1341,2.2419;2.7328,1.3986,1.6331;-1.4049,4.4164,-.9316;2.8165,4.9773,-.894;.5395,5.9508,-1.1753;3.6277,1.5364,-.6489;4.0207,2.6265,.6868;4.1312,3.1759,-.9695;-1.5125,-1.7691,-.9801;-3.8681,1.1961,1.0431;1.882,-.8306,-1.275;-5.6462,-2.5201,-.1362; 0.1772447 0.0813602 0.0596933 -101.58193 -101.55891 -101.55871 -88.90470 -19.10373 -19.09825 -14.42260 -14.39269 -14.33548 -10.30864 -10.29591 -10.29062 -10.28728 -10.24142 -10.24134 -10.24032 -10.23789 -10.22580 -10.22279 -10.21418 -10.21155 -10.20148 -10.19915 -10.19074 -10.18406 -10.18387 -10.17968 -10.17691 -9.49699 -9.47418 -9.47398 -7.99182 -7.26176 -7.25166 -7.25128 -7.23857 -7.23837 -7.22908 -7.22886 -7.22867 -7.22846 -5.95463 -5.95094 -5.94756 -1.08556 -1.06252 -1.02638 -1.00814 -0.96967 -0.91643 -0.89079 -0.88381 -0.86795 -0.84776 -0.84160 -0.81392 -0.80032 -0.77175 -0.75244 -0.73777 -0.73701 -0.71086 -0.69096 -0.66593 -0.64712 -0.62202 -0.61204 -0.60164 -0.59110 -0.57417 -0.56046 -0.54576 -0.52887 -0.52566 -0.50691 -0.50198 -0.49068 -0.48775 -0.47415 -0.46740 -0.46454 -0.45926 -0.45540 -0.45348 -0.44883 -0.44319 -0.43974 -0.43489 -0.42645 -0.41822 -0.41375 -0.41006 -0.39888 -0.39291 -0.38510 -0.38103 -0.37795 -0.37739 -0.37139 -0.35753 -0.34822 -0.34131 -0.32869 -0.32712 -0.31953 -0.31904 -0.30797 -0.30491 -0.29945 -0.27999 -0.27248 -0.25950 -0.25123 -0.24954 -0.22230 -0.08351 -0.04995 -0.04561 -0.02804 -0.02471 -0.01716 -0.00614 -0.00289 0.00199 0.00375 0.00860 0.01391 0.01951 0.02068 0.02363 0.02602 0.03179 0.03573 0.03773 0.04227 0.04728 0.04908 0.05030 0.05559 0.05996 0.06191 0.06396 0.06660 0.06940 0.07166 0.07566 0.07936 0.08077 0.08396 0.08832 0.09323 0.09451 0.09759 0.10107 0.10382 0.10550 0.10740 0.10898 0.11111 0.11273 0.11521 0.11792 0.12080 0.12252 0.12660 0.13110 0.13329 0.13695 0.13839 0.14137 0.14322 0.14525 0.15109 0.15434 0.15506 0.15579 0.15720 0.16000 0.16453 0.16589 0.16717 0.16921 0.17395 0.17575 0.17882 0.18105 0.18308 0.18652 0.19036 0.19242 0.19380 0.19513 0.19649 0.20311 0.20493 0.20715 0.20908 0.21098 0.21241 0.21367 0.21419 0.21708 0.21820 0.22558 0.22829 0.22994 0.23206 0.23398 0.23846 0.24097 0.24247 0.24499 0.24588 0.25073 0.25206 0.25380 0.25646 0.25820 0.26091 0.26722 0.26857 0.27344 0.27679 0.27851 0.28103 0.28376 0.28564 0.28657 0.28953 0.29324 0.29473 0.29791 0.29949 0.30616 0.30706 0.31069 0.31113 0.31591 0.32021 0.32230 0.32592 0.32784 0.33148 0.33722 0.33857 0.33977 0.34403 0.34791 0.35327 0.35477 0.35524 0.35906 0.36328 0.36761 0.36823 0.37400 0.37936 0.38683 0.38802 0.39158 0.39493 0.39954 0.40472 0.40912 0.41605 0.42545 0.42921 0.43226 0.43670 0.43991 0.44966 0.45764 0.46144 0.46766 0.46926 0.47059 0.47614 0.47902 0.47924 0.48735 0.49742 0.50249 0.50383 0.51006 0.51653 0.52305 0.52487 0.52858 0.53717 0.54432 0.55854 0.56087 0.56432 0.56909 0.57514 0.57881 0.57974 0.58767 0.59497 0.59799 0.60108 0.60843 0.61107 0.61446 0.62649 0.62867 0.63980 0.64263 0.64906 0.65057 0.65313 0.65833 0.66592 0.66855 0.67148 0.67731 0.68243 0.69128 0.69141 0.69562 0.69994 0.70304 0.70982 0.71129 0.71459 0.72015 0.72376 0.72533 0.73318 0.73710 0.74129 0.74697 0.75242 0.75566 0.76176 0.77012 0.77211 0.77491 0.78551 0.79081 0.79965 0.80504 0.80868 0.81884 0.82402 0.82756 0.83225 0.83657 0.84436 0.84999 0.85290 0.85406 0.85744 0.86017 0.86239 0.86750 0.87075 0.87377 0.87741 0.88221 0.88364 0.88963 0.89629 0.90066 0.90736 0.91389 0.91796 0.91944 0.92372 0.92909 0.93496 0.93918 0.95020 0.95270 0.95707 0.96000 0.96217 0.96601 0.97085 0.97354 0.97679 0.98473 0.98881 0.99569 1.00623 1.01022 1.01389 1.01871 1.02506 1.03829 1.04245 1.06029 1.06859 1.07382 1.07575 1.08761 1.09124 1.09889 1.11325 1.12221 1.12261 1.12886 1.13753 1.14452 1.15096 1.17075 1.17767 1.18524 1.19187 1.20011 1.20773 1.21063 1.22751 1.23408 1.24385 1.25064 1.25395 1.25849 1.26162 1.27794 1.28581 1.28988 1.31174 1.32446 1.32888 1.33378 1.34827 1.36026 1.36498 1.37343 1.37928 1.38524 1.40000 1.40592 1.42129 1.43496 1.45306 1.46438 1.47212 1.48135 1.48989 1.50887 1.51143 1.51544 1.53549 1.54024 1.54759 1.55361 1.55492 1.56239 1.57060 1.57744 1.58683 1.59517 1.60755 1.61212 1.62191 1.62482 1.63067 1.64514 1.65304 1.66309 1.67434 1.68138 1.68551 1.68856 1.70092 1.71122 1.72163 1.72934 1.73632 1.74423 1.75372 1.75723 1.76630 1.77665 1.79967 1.80396 1.81317 1.82737 1.82791 1.84173 1.84880 1.85477 1.86087 1.88536 1.88900 1.89344 1.90500 1.91195 1.91589 1.92207 1.92906 1.93554 1.93590 1.94455 1.95473 1.95852 1.97143 1.97723 1.98486 1.99779 2.00258 2.00506 2.01736 2.02284 2.02539 2.04528 2.05303 2.06122 2.07406 2.08202 2.09830 2.11657 2.13745 2.14216 2.15423 2.15937 2.16983 2.18400 2.19369 2.19999 2.22123 2.23075 2.25238 2.26677 2.27178 2.28059 2.28563 2.28862 2.29914 2.31539 2.32089 2.32103 2.34735 2.35483 2.37131 2.38203 2.38590 2.40467 2.42736 2.43783 2.45230 2.45889 2.46217 2.46975 2.47991 2.48374 2.50565 2.53161 2.53768 2.55160 2.55718 2.55952 2.56877 2.58649 2.58983 2.60537 2.62062 2.62898 2.65016 2.65554 2.66013 2.67240 2.68991 2.69947 2.70891 2.71544 2.73274 2.74749 2.76198 2.76236 2.76628 2.77006 2.77659 2.78206 2.78785 2.79300 2.80162 2.80681 2.81241 2.81582 2.82459 2.83127 2.84235 2.84780 2.85506 2.85961 2.88918 2.90408 2.91151 2.92357 2.92626 2.93967 2.94538 2.95397 2.96443 2.96805 2.98025 2.98747 3.00780 3.01677 3.04334 3.06187 3.06435 3.10282 3.10644 3.14131 3.18028 3.19151 3.19492 3.23190 3.25269 3.25664 3.26336 3.28077 3.29009 3.31023 3.32859 3.35891 3.36893 3.37634 3.38591 3.40225 3.42868 3.43859 3.47495 3.53238 3.54353 3.56447 3.60957 3.61187 3.65496 3.67411 3.67468 3.69758 3.73388 3.75065 3.76279 3.77251 3.81990 3.82974 3.84815 3.86473 3.86593 3.89072 3.94681 3.96686 3.98926 4.01945 4.04854 4.11958 4.12345 4.14851 4.24910 4.28470 4.31197 4.39574 4.41755 4.44945 4.85044 4.91282 4.92737 5.00117 5.09173 5.12706 5.15310 5.28519 5.31236 5.36592 5.81728 5.84781 8.00682 9.77794 9.78277 9.80636 17.29532 17.46310 17.51247 23.54071 23.66362 23.71664 23.75754 23.81966 23.88707 23.88830 23.92121 23.94096 23.95954 23.99269 24.00821 24.06637 24.08518 24.11139 24.11537 24.14004 24.17936 24.19565 25.81743 25.83406 25.84261 25.96232 26.10939 26.19508 26.58231 26.63395 26.64067 35.57067 35.61148 35.63696 50.06858 50.09276 189.18341 215.76989 215.77349 215.80204 1-A. 10.5681 12.2989 1.0905 16.2523 -205.6038 -165.9037 -191.2695 28.8971 5.8490 -4.5189 -18.0115 21.6886 -3.6772 28.8971 5.8490 -4.5189 151.3265 212.2837 15.5302 73.8687 38.2210 34.3699 19.4831 15.3371 -21.5089 -26.8751 -14933.7548 -5589.0652 -952.4796 300.2118 144.1279 216.6360 -248.0982 37.2912 12.6150 -3434.9433 -2645.3986 -1261.4521 -47.7425 -53.9484 7.2236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4465,.3624,-1.1344;3.8929,-.2763,3.6169;-5.3963,-2.6406,3.1894;-3.9899,-2.574,.5116;.3066,-1.353,.2031;1.9071,2.4104,-2.1262;-1.0931,-.1144,-1.1022;-.3152,1.7579,-2.2729;-3.4527,-.9598,2.4575;-1.3819,.9847,-1.8733;1.2312,.5767,-.7889;-2.0006,-1.2744,-1.0255;-2.6922,1.3867,-2.2713;.1876,-.346,-.501;1.0723,1.6019,-1.7221;-.462,2.7864,-3.1595;2.5426,.3984,-.123;-2.7989,2.4254,-3.1819;-2.7418,-1.3715,.2775;-1.683,3.1127,-3.6661;-3.9825,.8285,-1.7155;2.6027,.1689,1.2596;3.7375,.4578,-.8541;-2.6127,-.6305,1.411;4.9494,.2902,-.1984;3.8355,.0056,1.8738;5.0341,.0612,1.1702;-4.2132,-1.9449,2.1292;-1.3797,-2.162,-1.1531;-2.6795,-1.2477,-1.8718;.4525,3.3056,-3.3977;-3.7899,2.732,-3.4964;-1.7749,3.9206,-4.3788;-3.9099,.6043,-.6533;-4.3166,-.0718,-2.237;-4.7637,1.5791,-1.8408;1.6952,.1189,1.8446;3.7174,.6303,-1.9205;-1.9124,.1828,1.5363;5.9871,-.0678,1.6645; 0.000000 5.431718 0.000000 12.960101 9.594861 0.000000 10.965862 8.778407 3.025338 0.000000 6.513782 5.066997 6.564979 4.477303 0.000000 5.077839 6.644188 10.349243 8.159471 4.706397 0.000000 7.554694 6.867050 6.581588 4.128684 2.279740 4.052642 0.000000 6.997478 7.519061 8.660287 6.326354 4.024319 2.320743 2.341170 0.000000 10.613387 7.467906 2.671761 2.584687 4.401072 7.816345 4.353620 6.293324 0.000000 7.887727 7.717226 7.408724 5.015416 3.553477 3.593549 1.373286 1.376683 5.179280 0.000000 5.231098 5.217563 8.372663 6.235284 2.358545 2.368025 2.445040 2.447264 5.902439 2.858428 0.000000 8.604925 7.568453 5.582299 2.830012 2.615153 5.482654 1.474857 3.686697 3.786618 2.491031 3.731971 0.000000 9.265966 8.988922 7.304148 5.011650 4.756266 4.714066 2.485449 2.405801 5.333448 1.427287 4.271678 3.018649 0.000000 6.330618 5.539967 7.075587 4.841602 1.234505 3.632558 1.433609 2.796230 4.730875 2.473272 1.422475 2.434210 3.798651 0.000000 5.546550 6.323693 9.163193 6.932094 3.608919 1.230359 2.831736 1.500945 6.671340 2.535063 1.395448 4.266304 3.810422 2.463363 0.000000 7.596354 8.617714 9.700891 7.393070 5.388183 2.611828 3.611809 1.365781 7.384306 2.397196 3.656444 4.838557 2.778795 4.159499 2.413095 0.000000 4.032920 4.032975 9.123224 7.204985 2.858897 2.909504 3.800039 3.825975 6.666884 4.336948 1.481571 4.924832 5.744225 2.498636 2.483529 4.894000 0.000000 9.691541 9.914831 8.544262 6.328936 5.948039 4.822967 3.699405 2.727732 6.609808 2.407537 5.038486 4.356175 1.385433 4.877215 4.218430 2.364710 6.480614 0.000000 9.456457 7.508024 4.139570 1.748903 3.049399 6.456966 2.490431 4.710200 2.329638 3.467991 4.551666 1.502164 3.755889 3.199864 5.233245 5.856475 5.587314 5.136854 0.000000 8.947763 9.778432 9.689467 7.423873 6.234702 3.969011 4.163572 2.376366 7.564005 2.798766 4.816858 5.130336 2.437772 5.047696 3.694975 1.361577 6.146322 1.397129 6.064695 0.000000 10.455555 9.574819 6.171840 4.066652 5.180405 6.112110 3.100628 3.824036 4.570811 2.610096 5.301404 2.970900 1.511722 4.499346 5.113588 4.279259 6.730418 2.470083 3.217353 3.782816 0.000000 4.532515 2.723866 8.694867 7.179515 2.950313 4.119738 4.395167 4.849563 6.275088 5.133967 2.498738 5.338124 6.479744 3.032776 3.645114 5.981021 1.402804 7.348259 5.648114 7.162115 7.256131 0.000000 2.725152 4.533520 10.458256 8.412453 4.020854 2.963339 4.870642 4.486407 8.042061 5.246326 2.509921 5.996303 6.649254 3.656820 3.027524 5.326648 1.402051 7.212124 6.826990 6.658637 7.776718 2.416423 0.000000 9.462214 6.878526 3.866723 2.546139 3.240883 6.495148 2.981925 4.955191 1.381728 3.861401 4.590469 2.593382 4.199399 3.402684 5.327202 6.098343 5.476208 5.519804 1.360355 6.375910 3.712164 5.278461 6.829310 0.000000 1.767112 3.999146 11.273837 9.413763 4.941314 4.179444 6.123093 5.845894 8.900081 6.585793 3.775673 7.171825 7.993385 4.813640 4.367471 6.654553 2.410382 8.573061 7.883042 7.998787 9.075812 2.765412 1.388118 7.786066 0.000000 3.999239 1.766684 9.693234 8.351451 4.133996 5.049919 5.758638 6.123242 7.375002 6.497692 3.768039 6.641128 7.854963 4.366972 4.807730 7.178800 2.410959 8.685099 6.906918 8.414134 8.641822 1.386938 2.766849 6.495981 2.369720 0.000000 2.719677 2.720779 10.962244 9.423997 5.028398 5.115030 6.537410 6.584045 8.644447 7.161065 4.308823 7.489532 8.561422 5.142748 5.141585 7.508710 2.827291 9.267539 7.957084 8.821630 9.498206 2.435477 2.436478 7.681831 1.390159 1.391016 0.000000 11.384311 8.408651 1.734305 1.749904 4.948593 8.633302 4.850539 6.948595 1.287032 5.711275 6.671945 3.911114 5.725154 5.370386 7.439639 8.026587 7.496908 7.021935 2.433614 8.097259 4.746233 7.188877 8.825263 2.192005 9.714188 8.285549 9.510875 0.000000 8.223238 7.355824 5.934567 3.123186 2.310259 5.714603 2.068222 4.213451 4.333455 3.228093 3.801343 1.090745 3.945530 2.485857 4.528044 5.418025 4.795951 5.212986 2.127635 5.850644 4.004299 5.207067 5.756548 3.231133 6.854336 6.407683 7.174778 4.341546 0.000000 9.296217 8.617732 5.910707 3.026065 3.637741 5.872197 2.096000 3.845028 4.407144 2.582100 4.449141 1.085257 2.664570 3.303368 4.713627 4.780085 5.747907 3.901566 2.153714 4.819256 2.456147 6.301905 6.717271 3.340929 7.960246 7.618731 8.394475 4.341188 1.744192 0.000000 7.050715 8.594811 10.628076 8.341993 5.889809 2.129255 4.399396 2.061566 8.229669 3.328004 3.854761 5.711603 3.852339 4.668546 2.468633 1.078330 4.852270 3.375409 6.751768 2.160996 5.351212 6.012739 5.036952 6.929086 6.288911 7.079741 7.237595 8.937736 6.187962 5.733305 0.000000 10.769266 10.893750 8.726126 6.652727 6.866941 5.868200 4.594208 3.810355 7.013645 3.389115 6.098132 5.035715 2.124945 5.853773 5.297674 3.345280 7.544964 1.083916 5.672692 2.147667 2.613810 8.369845 8.295460 6.064217 9.654760 9.716889 10.333118 7.328018 5.937355 4.439628 4.282150 0.000000 9.527811 10.661617 10.650893 8.426359 7.289584 4.572978 5.242362 3.353041 8.565499 3.879675 5.753810 6.187442 3.421053 6.090400 4.532202 2.120598 7.011421 2.171815 7.114956 1.081311 4.639797 8.064203 7.402811 7.411915 8.710517 9.268172 9.594273 9.094137 6.896428 5.815060 2.510478 2.500279 0.000000 10.370337 8.938287 5.244502 3.386025 4.726840 6.266426 2.941476 4.107960 3.511684 2.832659 5.142937 2.704290 2.170911 4.208955 5.192231 4.788547 6.477518 3.308286 2.476758 4.508630 1.088069 6.801634 7.651367 2.732871 8.876491 8.169139 9.144136 3.785815 3.782076 2.535373 5.818904 3.553160 5.425464 0.000000 10.828156 10.084931 6.099959 3.731317 5.382366 6.701344 3.417707 4.400048 4.855130 3.140276 5.770292 2.877122 2.183407 4.834953 5.666273 4.886563 7.193024 3.071245 3.239080 4.372571 1.092753 7.756372 8.189102 4.064857 9.494547 9.130242 9.953068 4.752092 3.764263 2.048460 5.958155 3.118529 5.194949 1.769336 0.000000 11.298139 10.400276 6.596082 4.835391 6.203449 6.728434 4.109358 4.472991 5.161318 3.433848 6.168502 4.054842 2.124468 5.478712 5.837228 4.658443 7.597871 2.524958 4.157035 3.895422 1.090567 8.115741 8.631395 4.481424 9.934960 9.498420 10.361850 5.336856 5.091226 3.512161 5.710900 2.240253 4.566984 1.757678 1.755625 0.000000 5.613197 2.850795 7.727401 6.430327 2.605565 4.589450 4.063590 4.866425 5.295336 4.903142 2.712920 4.882401 6.147998 2.826800 3.912669 6.067133 2.160404 7.126241 4.936021 7.123388 6.739026 1.080792 3.401233 4.394058 3.846095 2.143437 3.406816 6.264911 4.862429 5.900582 6.259474 8.089546 8.076260 6.155648 7.268961 7.578395 0.000000 2.852645 5.613883 10.948498 8.694027 4.480721 2.547222 4.936100 4.202142 8.550206 5.111791 2.732160 6.093047 6.463659 3.927831 2.824926 4.863291 2.159899 6.875762 7.110566 6.194662 7.705190 3.401321 1.080473 7.263530 2.144607 3.847206 3.407374 9.269622 5.862299 6.667073 4.471994 7.953604 6.858230 7.731875 8.070885 8.534406 4.304263 0.000000 8.777046 6.183956 4.779286 3.600870 3.010059 5.741493 2.778810 4.420660 2.127562 3.542630 3.929916 2.948618 4.068871 2.973305 4.641106 5.561738 4.758910 5.298787 2.165310 5.975086 3.908545 4.523609 6.140937 1.080563 7.078511 5.760529 6.957274 3.189359 3.607647 3.774911 6.299966 5.945714 6.998503 2.993635 4.481391 4.635117 3.621368 6.621575 0.000000 2.868821 2.870669 11.769664 10.351330 6.004566 6.095702 7.601682 7.652168 9.514936 8.241666 5.390050 8.514416 9.640371 6.196836 6.197805 8.544499 3.908521 10.339138 8.934022 9.867165 10.565047 3.416713 3.417656 8.621870 2.162220 2.162985 1.081230 10.381898 8.160465 9.434341 8.224171 11.404491 10.614999 10.186906 11.017613 11.427102 4.299658 4.300138 7.904504 0.000000 C19H12Cl3N3O2S 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 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4775,-.0593,1.099;-3.4595,-3.9024,-1.2728;6.0481,-3.094,-.2662;4.4392,-1.0742,1.31;-.0267,-.9587,1.013;-2.5527,2.6496,-.6452;.9757,1.0268,.5128;-.2641,2.8352,-.3081;3.7473,-1.962,-1.0167;.9678,2.2929,-.019;-1.4064,.7035,.0663;2.1047,.5254,1.3185;2.1302,3.0703,-.3049;-.1756,.1731,.5431;-1.5393,2.0436,-.2996;-.4056,4.1357,-.7005;-2.5932,-.1822,.0213;1.9455,4.389,-.6876;2.9562,-.4806,.5979;.676,4.9485,-.8532;3.5492,2.5492,-.3076;-2.4893,-1.468,-.5299;-3.8317,.2444,.5212;2.7733,-1.0679,-.6154;-4.9245,-.6094,.46;-3.6069,-2.2885,-.5695;-4.846,-1.8876,-.0809;4.6632,-2.0606,-.1179;1.6702,.0604,2.2043;2.6906,1.3694,1.6681;-1.4237,4.4388,-.8856;2.8228,4.9895,-.8986;.5407,5.9795,-1.1496;3.613,1.5317,-.6879;4.0159,2.5791,.68;4.147,3.1836,-.9631;-1.5452,-1.8194,-.9216;-3.9366,1.2291,.9534;1.9343,-.8778,-1.2693;-5.7076,-2.5396,-.1197; 0.1768426 0.0788279 0.0580941 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= 720 719 719 719 720 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= 720 RedAO= T EigKep= 1.05D-06 NBF= 720 NBsUse= 716 1.00D-06 EigRej= 7.36D-07 NBFU= 716 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= 720 720 720 720 720 MxSgAt= 40 MxSgA2= 40. 1 4.15782612e+00 4.83875916e+00 4.29030959e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013085123 0.000088350 -0.007906426 0.000448349 -0.001871811 0.015059048 -0.010541893 -0.006258818 0.010960503 -0.004769374 -0.011710042 -0.010815673 0.002629578 -0.015598132 0.010036537 0.013764669 0.012076879 -0.004608732 -0.002059211 -0.001048100 0.000204015 0.003142352 0.002006525 -0.001214529 0.002175929 0.008034567 0.010499567 -0.007597806 -0.000934212 -0.001321396 0.002374353 -0.000361552 0.000874047 -0.004286765 -0.005785510 -0.003537755 -0.002778169 -0.000831306 0.000771685 0.002589535 0.009142484 -0.003927176 -0.003809523 -0.008040259 0.004170081 0.003072057 0.006545934 -0.005134883 0.000256506 0.000261702 0.000347850 -0.004213764 0.002732880 -0.003023262 0.003565688 0.001793588 -0.003762918 -0.002588213 0.002996698 -0.003325532 -0.004473249 -0.000392293 0.002326147 -0.004446546 0.000929358 0.002894814 -0.000212487 -0.000236474 -0.005359121 0.006994050 0.007234295 -0.002073233 -0.006700268 -0.000019387 0.003547555 -0.000607896 0.000816672 -0.007519856 0.004618379 -0.000562987 0.002435341 -0.001634055 -0.001105594 -0.000032812 0.001660854 0.000128215 0.001299376 0.000341722 0.000594071 0.000126104 0.001265382 -0.000868039 0.001054494 -0.001063311 0.000255381 -0.000096948 -0.000029989 0.000945603 -0.000880726 0.000940467 -0.000662240 0.000594542 -0.000141550 -0.001221142 -0.000535893 -0.000823063 0.001247892 -0.000738720 -0.000700695 -0.000850588 -0.000305671 -0.000596330 0.000942120 -0.000320218 0.000815207 -0.000335960 -0.000880219 0.000333956 -0.000078766 0.000119987 0.015598132 0.004821212 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2825.18649716515 -2825.18649834065 -0.000001175500 -2825.18649829651 0.000000044141 -2825.18649836882 -0.000000072317 -2825.18649836986 -0.000000001040 -2825.18649836996 -0.000000000091 -2825.18649837030 -0.000000000344 -2825.18649837022 0.000000000080 -2825.18649837018 0.000000000037 -2825.18649837 9 2.817000891361e+03 -1.283873174738e+04 4.108837480041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 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) PT209997S Thu Nov 2 14:30:48 2023 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 Cl S O O N N N C C C C 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 0.360068 0.361294 0.605946 -0.082771 -0.330003 -0.391213 0.375029 0.166134 -0.039195 -0.385092 2.152073 -1.298288 0.801553 -1.469971 -1.000290 0.547631 0.864623 -0.176786 0.867974 -0.672980 -1.066558 -1.284162 -1.575428 -0.125794 0.989380 0.778422 -0.775167 -0.625272 0.249106 0.225991 0.216453 0.181429 0.183250 0.234474 0.210111 0.181132 0.190257 0.179205 0.183249 0.194189 -0.00000 -101.58299 -101.55903 -101.55882 -88.90728 -19.10744 -19.10104 -14.42424 -14.39426 -14.33988 -10.31150 -10.30149 -10.29581 -10.29228 -10.24596 -10.24580 -10.24341 -10.24070 -10.23002 -10.22589 -10.21716 -10.21449 -10.20637 -10.20220 -10.19468 -10.18762 -10.18748 -10.18618 -10.17843 -9.49725 -9.47358 -9.47338 -7.99330 -7.26219 -7.25193 -7.25157 -7.23809 -7.23789 -7.22849 -7.22828 -7.22814 -7.22793 -5.95626 -5.95261 -5.94896 -1.07812 -1.05696 -1.02122 -1.00081 -0.96358 -0.91083 -0.88383 -0.87546 -0.86434 -0.84432 -0.83787 -0.81052 -0.79901 -0.76929 -0.75165 -0.73904 -0.73543 -0.70999 -0.68874 -0.66280 -0.64334 -0.62180 -0.61183 -0.59959 -0.58838 -0.57160 -0.55833 -0.54377 -0.52563 -0.52480 -0.50284 -0.50111 -0.48793 -0.48519 -0.47252 -0.46629 -0.46368 -0.45601 -0.45455 -0.45141 -0.44613 -0.44179 -0.43940 -0.43351 -0.42562 -0.41709 -0.41274 -0.40787 -0.39857 -0.39238 -0.38548 -0.38223 -0.37899 -0.37760 -0.36709 -0.35600 -0.34710 -0.34091 -0.32857 -0.32698 -0.31981 -0.31886 -0.30929 -0.30426 -0.30034 -0.28172 -0.27510 -0.26019 -0.25292 -0.25186 -0.22324 -0.08604 -0.05297 -0.04805 -0.03062 -0.02677 -0.02357 -0.01263 -0.00631 -0.00390 -0.00078 0.00812 0.01200 0.01768 0.01904 0.02185 0.02494 0.03021 0.03406 0.03756 0.04142 0.04670 0.04719 0.04928 0.05449 0.05911 0.06077 0.06316 0.06491 0.06797 0.07018 0.07461 0.07774 0.08048 0.08306 0.08705 0.09105 0.09274 0.09553 0.09948 0.10226 0.10416 0.10566 0.10611 0.10935 0.11133 0.11353 0.11611 0.11785 0.12005 0.12538 0.12911 0.13069 0.13468 0.13587 0.13896 0.14113 0.14434 0.15038 0.15223 0.15337 0.15412 0.15576 0.15947 0.16349 0.16404 0.16571 0.16721 0.17085 0.17418 0.17684 0.17893 0.18013 0.18511 0.18737 0.19083 0.19159 0.19310 0.19528 0.20050 0.20249 0.20553 0.20748 0.20907 0.21073 0.21144 0.21286 0.21415 0.21644 0.22297 0.22597 0.22922 0.23133 0.23192 0.23694 0.23921 0.24123 0.24367 0.24494 0.24883 0.24891 0.25205 0.25530 0.25572 0.25963 0.26521 0.26701 0.27150 0.27327 0.27613 0.27885 0.28107 0.28394 0.28433 0.28653 0.29078 0.29342 0.29399 0.29832 0.30507 0.30621 0.30829 0.31082 0.31283 0.31750 0.32000 0.32313 0.32606 0.32932 0.33308 0.33598 0.33807 0.34094 0.34635 0.34981 0.35109 0.35282 0.35421 0.36102 0.36437 0.36540 0.37156 0.37505 0.38376 0.38482 0.38940 0.39217 0.39600 0.40183 0.40662 0.41391 0.41829 0.42453 0.42735 0.43407 0.43744 0.44761 0.45542 0.45968 0.46495 0.46658 0.46766 0.47440 0.47481 0.47755 0.48377 0.49300 0.49710 0.49971 0.50680 0.51311 0.51809 0.52068 0.52753 0.53197 0.53907 0.55083 0.55598 0.56234 0.56547 0.56881 0.57368 0.57787 0.58099 0.59200 0.59326 0.59829 0.60564 0.60650 0.61059 0.62239 0.62595 0.63708 0.63773 0.64548 0.64725 0.65130 0.65537 0.66145 0.66564 0.66917 0.67327 0.68032 0.68725 0.68857 0.69352 0.69613 0.69972 0.70661 0.70770 0.71234 0.71809 0.72101 0.72350 0.72962 0.73200 0.73961 0.74340 0.74976 0.75393 0.76271 0.76525 0.76693 0.77480 0.78298 0.78963 0.79659 0.80163 0.80903 0.81771 0.82046 0.82953 0.83110 0.83764 0.84472 0.84782 0.85227 0.85367 0.85724 0.85855 0.86493 0.86723 0.86871 0.87224 0.87744 0.88225 0.88398 0.88637 0.89371 0.89736 0.90471 0.91161 0.91375 0.91718 0.92020 0.92740 0.93238 0.93972 0.94302 0.94762 0.94996 0.95284 0.95699 0.96183 0.96365 0.96968 0.97243 0.97731 0.98319 0.99023 1.00392 1.00681 1.01043 1.01366 1.02248 1.02929 1.03736 1.05302 1.06131 1.06959 1.07035 1.08292 1.08956 1.09178 1.10474 1.11644 1.11911 1.12426 1.13257 1.13908 1.14436 1.16042 1.17558 1.18200 1.18720 1.19526 1.20467 1.20793 1.22618 1.23272 1.23792 1.24434 1.24723 1.25053 1.25308 1.27170 1.28155 1.28547 1.30673 1.31745 1.32134 1.32934 1.34290 1.35305 1.36052 1.36701 1.37777 1.38454 1.39406 1.39825 1.41861 1.42495 1.44655 1.45914 1.46224 1.47569 1.48267 1.50148 1.50503 1.50838 1.53043 1.53728 1.54050 1.54484 1.54744 1.55709 1.56490 1.56982 1.57539 1.58829 1.59584 1.59993 1.61299 1.61598 1.62307 1.63769 1.65056 1.65608 1.66433 1.66906 1.67341 1.68368 1.69316 1.69850 1.71080 1.72088 1.72931 1.73814 1.74571 1.75027 1.75569 1.76748 1.78982 1.79240 1.80504 1.81940 1.82248 1.82914 1.84051 1.84503 1.85596 1.87487 1.87853 1.88472 1.89442 1.89759 1.90443 1.90960 1.91997 1.92638 1.92882 1.93372 1.94220 1.94891 1.95920 1.97496 1.97752 1.99129 1.99513 2.00090 2.00568 2.01345 2.02004 2.03654 2.04510 2.05235 2.06300 2.06918 2.08913 2.11057 2.12898 2.13489 2.14421 2.15278 2.16265 2.17511 2.18541 2.19378 2.21215 2.21687 2.24622 2.25999 2.26936 2.27198 2.27783 2.28003 2.28977 2.30700 2.31060 2.31268 2.33667 2.34971 2.35878 2.36932 2.37313 2.39251 2.41875 2.42974 2.43936 2.44581 2.45173 2.46001 2.46428 2.47179 2.49645 2.52082 2.52564 2.54007 2.54338 2.54791 2.55336 2.57484 2.57845 2.59766 2.61087 2.61500 2.64101 2.64694 2.65118 2.65768 2.67804 2.68794 2.70012 2.70955 2.72601 2.74290 2.74830 2.75239 2.75748 2.76197 2.76916 2.77288 2.77689 2.77987 2.79376 2.79491 2.80256 2.80746 2.81442 2.82476 2.83118 2.83844 2.84801 2.85007 2.87694 2.88962 2.90413 2.91225 2.91490 2.92976 2.93520 2.94380 2.94924 2.95949 2.96340 2.97623 2.98711 3.00407 3.02945 3.04024 3.05547 3.08900 3.09619 3.12091 3.15205 3.16951 3.17622 3.21178 3.22870 3.23357 3.24317 3.25906 3.27030 3.28556 3.30530 3.33521 3.35348 3.36007 3.37128 3.38404 3.40729 3.41673 3.44430 3.50760 3.52294 3.54505 3.59098 3.59459 3.62936 3.65523 3.65570 3.67697 3.71890 3.73682 3.73947 3.75116 3.80960 3.81744 3.82835 3.85486 3.86646 3.88316 3.93980 3.94807 3.98338 4.00851 4.03851 4.11013 4.12021 4.14316 4.22746 4.26994 4.30086 4.38437 4.41155 4.43551 4.83611 4.87943 4.89348 4.97780 5.08273 5.10337 5.14487 5.26288 5.30286 5.34154 5.80006 5.83085 7.98587 9.76434 9.76929 9.79363 17.29148 17.44941 17.50154 23.53342 23.64994 23.69769 23.73711 23.79506 23.86142 23.87264 23.90095 23.92123 23.93818 23.96962 23.98673 24.04339 24.06653 24.07992 24.08916 24.12037 24.15172 24.16702 25.81255 25.82900 25.83744 25.94464 26.09725 26.17979 26.55359 26.60872 26.61203 35.55485 35.58986 35.61249 50.05358 50.07649 189.16067 215.75506 215.75916 215.78852 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 Cl S O O N N N C C C C 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 0.369190 0.372970 0.620540 -0.083144 -0.340301 -0.389028 0.380134 0.166142 -0.036483 -0.379315 2.107176 -1.237609 0.828012 -1.435915 -1.015734 0.557579 0.793937 -0.233299 0.826785 -0.677046 -1.043090 -1.226037 -1.575717 -0.121176 0.996684 0.804779 -0.810779 -0.667843 0.249887 0.226380 0.217876 0.183860 0.185523 0.233795 0.209429 0.182028 0.192488 0.183604 0.186139 0.197580 -0.00000 4.16547180e+00 4.92234000e+00 4.46630178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.5876 12.5113 1.1352 16.4292 -209.3954 -166.7886 -191.3560 29.2671 6.3700 -5.1331 -20.2154 22.3914 -2.1760 29.2671 6.3700 -5.1331 156.2799 220.7545 16.2091 76.1936 41.9480 34.0330 19.9392 14.9738 -22.3654 -26.1020 -15601.0972 -5636.5297 -922.2119 326.3035 161.3054 220.9575 -253.5354 38.6484 10.6400 -3551.1720 -2736.1309 -1268.9352 -56.7338 -58.3256 5.7043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2825.1864984 3.577E-9 4.225E-6 -7.1300967,2.9986586,4.1314381,-11.6854589,23.8529266,-4.3959098 C01 [X(C19H12Cl3N3O2S1)] -4.8930329 1.3256751 -4.0100972 -0.000005005 0.000005440 0.000004029 0.000000082 0.000003496 -0.000005546 0.000001438 -0.000005973 0.000001185 0.000004295 -0.000003799 -0.000009290 0.000004227 0.000004118 0.000000490 -0.000004803 0.000002232 0.000001748 -0.000004179 -0.000005090 -0.000001732 -0.000002689 -0.000004282 0.000004728 0.000006945 0.000005304 0.000007807 -0.000000859 0.000002157 -0.000002288 0.000014220 -0.000001338 0.000011543 0.000003877 0.000003672 0.000003658 -0.000008774 0.000001155 -0.000002469 0.000001831 -0.000002044 -0.000000671 0.000001779 0.000001781 -0.000005714 -0.000004556 0.000003918 -0.000003260 -0.000015298 0.000005703 -0.000005191 -0.000001261 -0.000004902 0.000002810 0.000002523 -0.000004225 -0.000002328 0.000001029 -0.000000574 0.000001106 0.000002535 -0.000000850 -0.000001726 0.000004299 0.000000378 -0.000004116 0.000002075 0.000002945 0.000005464 -0.000001391 -0.000000367 -0.000005506 0.000008339 0.000004711 -0.000005638 0.000002594 0.000000614 0.000009418 -0.000006896 0.000004792 -0.000000783 -0.000004961 -0.000008757 -0.000000508 0.000002251 -0.000001599 -0.000002075 0.000000821 -0.000001870 -0.000000464 -0.000002296 0.000001170 0.000000956 -0.000001657 -0.000002083 0.000000467 -0.000002467 -0.000000723 0.000000355 0.000000203 -0.000004151 0.000001068 0.000001004 -0.000004158 -0.000000005 -0.000000519 -0.000002562 -0.000000202 -0.000001132 0.000000576 0.000001316 0.000000815 0.000002973 -0.000000011 -0.000000252 -0.000002811 0.000000184 0.000001816 0.000005021 0.000001190 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4465,.3624,-1.1344;3.8929,-.2763,3.6169;-5.3963,-2.6406,3.1894;-3.9899,-2.574,.5116;.3066,-1.353,.2031;1.9071,2.4104,-2.1262;-1.0931,-.1144,-1.1022;-.3152,1.7579,-2.2729;-3.4527,-.9598,2.4575;-1.3819,.9847,-1.8733;1.2312,.5767,-.7889;-2.0006,-1.2744,-1.0255;-2.6922,1.3867,-2.2713;.1876,-.346,-.501;1.0723,1.6019,-1.7221;-.462,2.7864,-3.1595;2.5426,.3984,-.123;-2.7989,2.4254,-3.1819;-2.7418,-1.3715,.2775;-1.683,3.1127,-3.6661;-3.9825,.8285,-1.7155;2.6027,.1689,1.2596;3.7375,.4578,-.8541;-2.6127,-.6305,1.411;4.9494,.2902,-.1984;3.8355,.0056,1.8738;5.0341,.0612,1.1702;-4.2132,-1.9449,2.1292;-1.3797,-2.162,-1.1531;-2.6795,-1.2477,-1.8718;.4525,3.3056,-3.3977;-3.7899,2.732,-3.4964;-1.7749,3.9206,-4.3788;-3.9099,.6043,-.6533;-4.3166,-.0718,-2.237;-4.7637,1.5791,-1.8408;1.6952,.1189,1.8446;3.7174,.6303,-1.9205;-1.9124,.1828,1.5363;5.9871,-.0678,1.6645; Gaussian 16 GINC-BELVIS10 APULGAR Optimization Dicloromezotiaz CONF10 octanol EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] 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 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4465,.3624,-1.1344;3.8929,-.2763,3.6169;-5.3963,-2.6406,3.1894;-3.9899,-2.574,.5116;.3066,-1.353,.2031;1.9071,2.4104,-2.1262;-1.0931,-.1144,-1.1022;-.3152,1.7579,-2.2729;-3.4527,-.9598,2.4575;-1.3819,.9847,-1.8733;1.2312,.5767,-.7889;-2.0006,-1.2744,-1.0255;-2.6922,1.3867,-2.2713;.1876,-.346,-.501;1.0723,1.6019,-1.7221;-.462,2.7864,-3.1595;2.5426,.3984,-.123;-2.7989,2.4254,-3.1819;-2.7418,-1.3715,.2775;-1.683,3.1127,-3.6661;-3.9825,.8285,-1.7155;2.6027,.1689,1.2596;3.7375,.4578,-.8541;-2.6127,-.6305,1.411;4.9494,.2902,-.1984;3.8355,.0056,1.8738;5.0341,.0612,1.1702;-4.2132,-1.9449,2.1292;-1.3797,-2.162,-1.1531;-2.6795,-1.2477,-1.8718;.4525,3.3056,-3.3977;-3.7899,2.732,-3.4964;-1.7749,3.9206,-4.3788;-3.9099,.6043,-.6533;-4.3166,-.0718,-2.237;-4.7637,1.5791,-1.8408;1.6952,.1189,1.8446;3.7174,.6303,-1.9205;-1.9124,.1828,1.5363;5.9871,-.0678,1.6645; Optimization Dicloromezotiaz CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/octanol/CONF10/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 R42 R43 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.7671 1.7667 1.7343 1.7489 1.7499 1.2345 1.2304 1.3733 1.4749 1.4336 1.3767 1.5009 1.3658 1.3817 1.287 1.4273 1.4225 1.3954 1.4816 1.5022 1.0907 1.0853 1.3854 1.5117 1.3616 1.0783 1.4028 1.4021 1.3971 1.0839 1.3604 1.0813 1.0881 1.0928 1.0906 1.3869 1.0808 1.3881 1.0805 1.0806 1.3902 1.391 1.0812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 88.143 121.9586 123.5466 113.6292 123.4583 121.8775 114.571 110.3916 116.7163 125.1052 118.174 121.8925 118.7086 119.3324 113.5523 106.4783 108.9626 109.2542 111.6746 106.5581 117.7211 125.2432 116.9219 117.2007 125.0166 117.7583 116.0026 128.6898 115.2818 121.2217 114.5088 124.2633 120.0387 120.9871 118.9741 122.3477 118.2398 119.3741 120.8431 109.3117 129.8451 117.9973 120.0342 121.8759 112.2125 112.9421 108.3623 108.4493 107.5648 107.0483 119.5871 120.3329 120.08 119.5101 120.3745 120.1152 116.3314 119.0448 124.6232 118.9794 118.4611 122.559 118.9844 118.5176 122.4974 116.8723 121.5644 121.5634 120.5227 123.6553 115.8219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 40 -179.812 0.1082 -179.8794 0.003 -156.6289 24.169 12.0349 -167.1671 -106.6993 133.0308 18.4558 83.6015 -36.6684 -151.2434 177.8682 -3.8362 -12.62 165.6756 -11.0247 168.2347 172.6765 -8.0641 -176.423 1.8923 0.1214 178.4367 1.5316 -179.3407 -175.0735 4.0542 0.206 179.9424 179.7661 -0.1122 -172.3415 11.6676 8.467 -167.5238 171.9831 -6.1659 -5.0311 176.8199 -175.049 6.891 1.9471 -176.1129 -47.331 132.8075 135.5768 -44.2846 173.545 -6.3569 -67.7683 112.3298 49.8554 -130.0464 -2.7776 179.4931 173.5506 -4.1788 36.2549 -86.7043 154.8752 -139.7648 97.2761 -21.1444 4.3992 -179.0339 -174.6404 1.9265 -179.8838 0.1398 -0.0196 -179.9961 179.8157 -0.3258 -0.0471 179.8113 -3.6641 179.8358 174.0404 -2.4597 -0.2012 -179.9211 179.7095 -0.0104 179.7664 0.0636 -0.257 -179.9598 179.7989 0.075 -0.06 -179.7839 -179.7578 0.2269 -0.0325 179.9522 -179.7418 0.2735 -0.0377 179.9776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00312 0.00379 0.00620 0.00695 0.00829 0.01064 0.01237 0.01336 0.01517 0.01548 0.01650 0.01676 0.01764 0.01772 0.01901 0.02200 0.02262 0.02282 0.02355 0.02386 0.02398 0.02478 0.02587 0.02939 0.02959 0.02977 0.03863 0.04035 0.04218 0.04703 0.04964 0.05022 0.05177 0.05810 0.05912 0.06754 0.09139 0.10856 0.11312 0.11348 0.11419 0.12033 0.12101 0.12186 0.12354 0.12619 0.13876 0.14572 0.15046 0.15147 0.15267 0.15767 0.16042 0.16857 0.17076 0.17659 0.18381 0.18721 0.19362 0.19388 0.19651 0.20074 0.20225 0.20702 0.21195 0.21370 0.22877 0.23459 0.23760 0.24667 0.25210 0.25680 0.26211 0.27635 0.28400 0.28778 0.29914 0.30587 0.31620 0.32342 0.33074 0.33418 0.34070 0.34341 0.34707 0.35279 0.35857 0.35875 0.36177 0.36487 0.36523 0.36606 0.36809 0.36929 0.38361 0.40684 0.42051 0.42175 0.43246 0.44372 0.45753 0.46049 0.46291 0.46530 0.48350 0.49165 0.49693 0.50414 0.52924 0.57274 0.71004 0.73778 0.86357 Angle between quadratic step and forces= 70.98 degrees. 1 2 0.00015744 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.33936 3.33855 3.27736 3.30495 3.30684 2.33288 2.32504 2.59514 2.78708 2.70913 2.60155 2.83637 2.58095 2.61109 2.43214 2.69718 2.68809 2.63701 2.79976 2.83868 2.06121 2.05084 2.61809 2.85674 2.57301 2.03775 2.65092 2.64949 2.64019 2.04831 2.57070 2.04338 2.05615 2.06500 2.06087 2.62093 2.04240 2.62316 2.04180 2.04197 2.62702 2.62864 2.04323 1.53839 2.12858 2.15629 1.98320 2.15475 2.12716 1.99964 1.92670 2.03708 2.18350 2.06252 2.12743 2.07186 2.08274 1.98186 1.85840 1.90176 1.90685 1.94909 1.85979 2.05462 2.18591 2.04067 2.04554 2.18195 2.05527 2.02463 2.24606 2.01205 2.11572 1.99856 2.16880 2.09507 2.11162 2.07649 2.13537 2.06367 2.08347 2.10911 1.90785 2.26622 2.05944 2.09499 2.12714 1.95848 1.97121 1.89128 1.89280 1.87736 1.86835 2.08719 2.10021 2.09579 2.08585 2.10093 2.09641 2.03037 2.07772 2.17509 2.07658 2.06754 2.13906 2.07667 2.06852 2.13798 2.03981 2.12170 2.12168 2.10352 2.15819 2.02147 -3.13831 0.00189 -3.13949 0.00005 -2.73369 0.42183 0.21005 -2.91762 -1.86225 2.32183 0.32212 1.45912 -0.63998 -2.63969 3.10439 -0.06696 -0.22026 2.89158 -0.19242 2.93625 3.01377 -0.14075 -3.07916 0.03303 0.00212 3.11431 0.02673 -3.13009 -3.05561 0.07076 0.00360 3.14059 3.13751 -0.00196 -3.00793 0.20364 0.14778 -2.92384 3.00167 -0.10762 -0.08781 3.08609 -3.05518 0.12027 0.03398 -3.07375 -0.82608 2.31793 2.36626 -0.77291 3.02893 -0.11095 -1.18278 1.96053 0.87014 -2.26974 -0.04848 3.13275 3.02903 -0.07293 0.63277 -1.51328 2.70308 -2.43936 1.69779 -0.36904 0.07678 -3.12473 -3.04805 0.03362 -3.13956 0.00244 -0.00034 -3.14152 3.13838 -0.00569 -0.00082 3.13830 -0.06395 3.13873 3.03758 -0.04293 -0.00351 -3.14022 3.13652 -0.00018 3.13752 0.00111 -0.00449 -3.14089 3.13808 0.00131 -0.00105 -3.13782 -3.13737 0.00396 -0.00057 3.14076 -3.13709 0.00477 -0.00066 3.14120 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00004 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00005 0.00001 0.00009 0.00009 0.00006 0.00006 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00007 -0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00004 -0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00007 -0.00002 0.00002 0.00024 0.00021 0.00028 0.00025 -0.00011 -0.00006 -0.00008 -0.00003 -0.00010 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00004 0.00002 0.00003 0.00005 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00004 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00005 0.00001 0.00009 0.00009 0.00006 0.00006 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00003 -0.00007 -0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00004 -0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00007 -0.00002 0.00002 0.00024 0.00021 0.00028 0.00025 -0.00011 -0.00006 -0.00008 -0.00003 -0.00010 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00004 0.00002 0.00003 0.00005 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.33933 3.33852 3.27737 3.30494 3.30687 2.33287 2.32503 2.59514 2.78706 2.70914 2.60154 2.83639 2.58096 2.61110 2.43216 2.69719 2.68810 2.63704 2.79972 2.83867 2.06121 2.05084 2.61808 2.85672 2.57300 2.03775 2.65092 2.64951 2.64020 2.04831 2.57070 2.04338 2.05616 2.06500 2.06087 2.62094 2.04240 2.62316 2.04180 2.04197 2.62702 2.62863 2.04323 1.53838 2.12856 2.15630 1.98322 2.15477 2.12715 1.99964 1.92669 2.03707 2.18350 2.06254 2.12739 2.07186 2.08277 1.98189 1.85840 1.90175 1.90686 1.94907 1.85977 2.05461 2.18589 2.04070 2.04553 2.18194 2.05529 2.02461 2.24607 2.01206 2.11572 1.99856 2.16881 2.09508 2.11165 2.07646 2.13537 2.06368 2.08347 2.10910 1.90786 2.26623 2.05945 2.09499 2.12713 1.95847 1.97122 1.89128 1.89278 1.87737 1.86836 2.08721 2.10021 2.09577 2.08587 2.10093 2.09638 2.03037 2.07772 2.17508 2.07659 2.06754 2.13905 2.07667 2.06853 2.13797 2.03981 2.12169 2.12168 2.10353 2.15819 2.02147 -3.13830 0.00186 -3.13944 0.00006 -2.73360 0.42192 0.21010 -2.91756 -1.86226 2.32178 0.32209 1.45915 -0.64000 -2.63969 3.10435 -0.06698 -0.22033 2.89152 -0.19244 2.93623 3.01376 -0.14076 -3.07916 0.03299 0.00212 3.11426 0.02674 -3.13008 -3.05560 0.07077 0.00357 3.14059 3.13748 -0.00195 -3.00792 0.20366 0.14779 -2.92382 3.00165 -0.10765 -0.08779 3.08609 -3.05516 0.12034 0.03396 -3.07373 -0.82584 2.31813 2.36654 -0.77267 3.02882 -0.11101 -1.18286 1.96050 0.87004 -2.26979 -0.04847 3.13276 3.02902 -0.07293 0.63278 -1.51324 2.70310 -2.43933 1.69784 -0.36901 0.07679 -3.12472 -3.04804 0.03364 -3.13958 0.00242 -0.00032 -3.14151 3.13840 -0.00569 -0.00084 3.13826 -0.06397 3.13871 3.03755 -0.04295 -0.00347 -3.14022 3.13652 -0.00023 3.13751 0.00110 -0.00449 -3.14089 3.13808 0.00131 -0.00103 -3.13780 -3.13735 0.00398 -0.00055 3.14077 -3.13710 0.00476 -0.00067 3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000794 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.992168e-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 R42 R43 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 20 21 21 21 22 22 23 23 24 25 26 27 25 26 28 19 28 14 15 10 12 14 10 15 16 24 28 13 14 15 17 19 29 30 18 21 20 31 22 23 20 32 24 33 34 35 36 26 37 25 38 39 27 27 40 1.7671 1.7667 1.7343 1.7489 1.7499 1.2345 1.2304 1.3733 1.4749 1.4336 1.3767 1.5009 1.3658 1.3817 1.287 1.4273 1.4225 1.3954 1.4816 1.5022 1.0907 1.0853 1.3854 1.5117 1.3616 1.0783 1.4028 1.4021 1.3971 1.0839 1.3604 1.0813 1.0881 1.0928 1.0906 1.3869 1.0808 1.3881 1.0805 1.0806 1.3902 1.391 1.0812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 10 10 12 10 10 15 24 7 7 8 14 14 15 7 7 7 19 19 29 10 10 18 5 5 7 6 6 8 8 8 20 11 11 22 13 13 20 4 4 12 16 16 18 13 13 13 34 34 35 17 17 26 17 17 25 9 9 19 1 1 23 2 2 22 25 25 26 3 3 4 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 12 14 14 15 16 16 28 8 13 13 15 17 17 19 29 30 29 30 30 18 21 21 7 11 11 8 11 11 20 31 31 22 23 23 20 32 32 12 24 24 18 33 33 34 35 36 35 36 36 26 37 37 25 38 38 19 39 39 23 27 27 22 27 27 26 40 40 4 9 9 88.143 121.9586 123.5466 113.6292 123.4583 121.8775 114.571 110.3916 116.7163 125.1052 118.174 121.8925 118.7086 119.3324 113.5523 106.4783 108.9626 109.2542 111.6746 106.5581 117.7211 125.2432 116.9219 117.2007 125.0166 117.7583 116.0026 128.6898 115.2818 121.2217 114.5088 124.2633 120.0387 120.9871 118.9741 122.3477 118.2398 119.3741 120.8431 109.3117 129.8451 117.9973 120.0342 121.8759 112.2125 112.9421 108.3623 108.4493 107.5648 107.0483 119.5871 120.3329 120.08 119.5101 120.3745 120.1152 116.3314 119.0448 124.6232 118.9794 118.4611 122.559 118.9844 118.5176 122.4974 116.8723 121.5644 121.5634 120.5227 123.6553 115.8219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 28 28 19 19 12 12 14 14 10 10 10 14 14 14 10 10 12 12 15 15 16 16 10 10 16 16 10 10 15 15 28 28 24 24 7 7 8 8 15 15 17 17 14 14 17 17 14 14 15 15 7 7 29 29 30 30 10 10 21 21 10 10 10 18 18 18 8 8 31 31 11 11 23 23 11 11 22 22 13 13 32 32 4 4 12 12 17 17 37 37 17 17 38 38 1 1 23 23 2 2 22 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 19 19 28 28 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 24 24 28 28 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 27 27 27 12 24 3 9 8 13 8 13 19 29 30 19 29 30 5 11 5 11 7 13 7 13 6 11 6 11 20 31 20 31 19 39 3 4 18 21 18 21 5 7 5 7 6 8 6 8 22 23 22 23 4 24 4 24 4 24 20 32 20 32 34 35 36 34 35 36 18 33 18 33 26 37 26 37 25 38 25 38 16 33 16 33 9 39 9 39 2 27 2 27 1 27 1 27 26 40 26 40 25 40 25 -179.812 0.1082 -179.8794 0.003 -156.6289 24.169 12.0349 -167.1671 -106.6993 133.0308 18.4558 83.6015 -36.6684 -151.2434 177.8682 -3.8362 -12.62 165.6756 -11.0247 168.2347 172.6765 -8.0641 -176.423 1.8923 0.1214 178.4367 1.5316 -179.3407 -175.0735 4.0542 0.206 179.9424 179.7661 -0.1122 -172.3415 11.6676 8.467 -167.5238 171.9831 -6.1659 -5.0311 176.8199 -175.049 6.891 1.9471 -176.1129 -47.331 132.8075 135.5768 -44.2846 173.545 -6.3569 -67.7683 112.3298 49.8554 -130.0464 -2.7776 179.4931 173.5506 -4.1788 36.2549 -86.7043 154.8752 -139.7648 97.2761 -21.1444 4.3992 -179.0339 -174.6404 1.9265 -179.8838 0.1398 -0.0196 -179.9961 179.8157 -0.3258 -0.0471 179.8113 -3.6641 179.8358 174.0404 -2.4597 -0.2012 -179.9211 179.7095 -0.0104 179.7664 0.0636 -0.257 -179.9598 179.7989 0.075 -0.06 -179.7839 -179.7578 0.2269 -0.0325 179.9522 -179.7418 0.2735 -0.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 748 A 720 A 720 1169 748 115 115 3087.7611643250 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 -0.0505061390 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.431718 0.000000 12.960101 9.594861 0.000000 10.965862 8.778407 3.025338 0.000000 6.513782 5.066997 6.564979 4.477303 0.000000 5.077839 6.644188 10.349243 8.159471 4.706397 0.000000 7.554694 6.867050 6.581588 4.128684 2.279740 4.052642 0.000000 6.997478 7.519061 8.660287 6.326354 4.024319 2.320743 2.341170 0.000000 10.613387 7.467906 2.671761 2.584687 4.401072 7.816345 4.353620 6.293324 0.000000 7.887727 7.717226 7.408724 5.015416 3.553477 3.593549 1.373286 1.376683 5.179280 0.000000 5.231098 5.217563 8.372663 6.235284 2.358545 2.368025 2.445040 2.447264 5.902439 2.858428 0.000000 8.604925 7.568453 5.582299 2.830012 2.615153 5.482654 1.474857 3.686697 3.786618 2.491031 3.731971 0.000000 9.265966 8.988922 7.304148 5.011650 4.756266 4.714066 2.485449 2.405801 5.333448 1.427287 4.271678 3.018649 0.000000 6.330618 5.539967 7.075587 4.841602 1.234505 3.632558 1.433609 2.796230 4.730875 2.473272 1.422475 2.434210 3.798651 0.000000 5.546550 6.323693 9.163193 6.932094 3.608919 1.230359 2.831736 1.500945 6.671340 2.535063 1.395448 4.266304 3.810422 2.463363 0.000000 7.596354 8.617714 9.700891 7.393070 5.388183 2.611828 3.611809 1.365781 7.384306 2.397196 3.656444 4.838557 2.778795 4.159499 2.413095 0.000000 4.032920 4.032975 9.123224 7.204985 2.858897 2.909504 3.800039 3.825975 6.666884 4.336948 1.481571 4.924832 5.744225 2.498636 2.483529 4.894000 0.000000 9.691541 9.914831 8.544262 6.328936 5.948039 4.822967 3.699405 2.727732 6.609808 2.407537 5.038486 4.356175 1.385433 4.877215 4.218430 2.364710 6.480614 0.000000 9.456457 7.508024 4.139570 1.748903 3.049399 6.456966 2.490431 4.710200 2.329638 3.467991 4.551666 1.502164 3.755889 3.199864 5.233245 5.856475 5.587314 5.136854 0.000000 8.947763 9.778432 9.689467 7.423873 6.234702 3.969011 4.163572 2.376366 7.564005 2.798766 4.816858 5.130336 2.437772 5.047696 3.694975 1.361577 6.146322 1.397129 6.064695 0.000000 10.455555 9.574819 6.171840 4.066652 5.180405 6.112110 3.100628 3.824036 4.570811 2.610096 5.301404 2.970900 1.511722 4.499346 5.113588 4.279259 6.730418 2.470083 3.217353 3.782816 0.000000 4.532515 2.723866 8.694867 7.179515 2.950313 4.119738 4.395167 4.849563 6.275088 5.133967 2.498738 5.338124 6.479744 3.032776 3.645114 5.981021 1.402804 7.348259 5.648114 7.162115 7.256131 0.000000 2.725152 4.533520 10.458256 8.412453 4.020854 2.963339 4.870642 4.486407 8.042061 5.246326 2.509921 5.996303 6.649254 3.656820 3.027524 5.326648 1.402051 7.212124 6.826990 6.658637 7.776718 2.416423 0.000000 9.462214 6.878526 3.866723 2.546139 3.240883 6.495148 2.981925 4.955191 1.381728 3.861401 4.590469 2.593382 4.199399 3.402684 5.327202 6.098343 5.476208 5.519804 1.360355 6.375910 3.712164 5.278461 6.829310 0.000000 1.767112 3.999146 11.273837 9.413763 4.941314 4.179444 6.123093 5.845894 8.900081 6.585793 3.775673 7.171825 7.993385 4.813640 4.367471 6.654553 2.410382 8.573061 7.883042 7.998787 9.075812 2.765412 1.388118 7.786066 0.000000 3.999239 1.766684 9.693234 8.351451 4.133996 5.049919 5.758638 6.123242 7.375002 6.497692 3.768039 6.641128 7.854963 4.366972 4.807730 7.178800 2.410959 8.685099 6.906918 8.414134 8.641822 1.386938 2.766849 6.495981 2.369720 0.000000 2.719677 2.720779 10.962244 9.423997 5.028398 5.115030 6.537410 6.584045 8.644447 7.161065 4.308823 7.489532 8.561422 5.142748 5.141585 7.508710 2.827291 9.267539 7.957084 8.821630 9.498206 2.435477 2.436478 7.681831 1.390159 1.391016 0.000000 11.384311 8.408651 1.734305 1.749904 4.948593 8.633302 4.850539 6.948595 1.287032 5.711275 6.671945 3.911114 5.725154 5.370386 7.439639 8.026587 7.496908 7.021935 2.433614 8.097259 4.746233 7.188877 8.825263 2.192005 9.714188 8.285549 9.510875 0.000000 8.223238 7.355824 5.934567 3.123186 2.310259 5.714603 2.068222 4.213451 4.333455 3.228093 3.801343 1.090745 3.945530 2.485857 4.528044 5.418025 4.795951 5.212986 2.127635 5.850644 4.004299 5.207067 5.756548 3.231133 6.854336 6.407683 7.174778 4.341546 0.000000 9.296217 8.617732 5.910707 3.026065 3.637741 5.872197 2.096000 3.845028 4.407144 2.582100 4.449141 1.085257 2.664570 3.303368 4.713627 4.780085 5.747907 3.901566 2.153714 4.819256 2.456147 6.301905 6.717271 3.340929 7.960246 7.618731 8.394475 4.341188 1.744192 0.000000 7.050715 8.594811 10.628076 8.341993 5.889809 2.129255 4.399396 2.061566 8.229669 3.328004 3.854761 5.711603 3.852339 4.668546 2.468633 1.078330 4.852270 3.375409 6.751768 2.160996 5.351212 6.012739 5.036952 6.929086 6.288911 7.079741 7.237595 8.937736 6.187962 5.733305 0.000000 10.769266 10.893750 8.726126 6.652727 6.866941 5.868200 4.594208 3.810355 7.013645 3.389115 6.098132 5.035715 2.124945 5.853773 5.297674 3.345280 7.544964 1.083916 5.672692 2.147667 2.613810 8.369845 8.295460 6.064217 9.654760 9.716889 10.333118 7.328018 5.937355 4.439628 4.282150 0.000000 9.527811 10.661617 10.650893 8.426359 7.289584 4.572978 5.242362 3.353041 8.565499 3.879675 5.753810 6.187442 3.421053 6.090400 4.532202 2.120598 7.011421 2.171815 7.114956 1.081311 4.639797 8.064203 7.402811 7.411915 8.710517 9.268172 9.594273 9.094137 6.896428 5.815060 2.510478 2.500279 0.000000 10.370337 8.938287 5.244502 3.386025 4.726840 6.266426 2.941476 4.107960 3.511684 2.832659 5.142937 2.704290 2.170911 4.208955 5.192231 4.788547 6.477518 3.308286 2.476758 4.508630 1.088069 6.801634 7.651367 2.732871 8.876491 8.169139 9.144136 3.785815 3.782076 2.535373 5.818904 3.553160 5.425464 0.000000 10.828156 10.084931 6.099959 3.731317 5.382366 6.701344 3.417707 4.400048 4.855130 3.140276 5.770292 2.877122 2.183407 4.834953 5.666273 4.886563 7.193024 3.071245 3.239080 4.372571 1.092753 7.756372 8.189102 4.064857 9.494547 9.130242 9.953068 4.752092 3.764263 2.048460 5.958155 3.118529 5.194949 1.769336 0.000000 11.298139 10.400276 6.596082 4.835391 6.203449 6.728434 4.109358 4.472991 5.161318 3.433848 6.168502 4.054842 2.124468 5.478712 5.837228 4.658443 7.597871 2.524958 4.157035 3.895422 1.090567 8.115741 8.631395 4.481424 9.934960 9.498420 10.361850 5.336856 5.091226 3.512161 5.710900 2.240253 4.566984 1.757678 1.755625 0.000000 5.613197 2.850795 7.727401 6.430327 2.605565 4.589450 4.063590 4.866425 5.295336 4.903142 2.712920 4.882401 6.147998 2.826800 3.912669 6.067133 2.160404 7.126241 4.936021 7.123388 6.739026 1.080792 3.401233 4.394058 3.846095 2.143437 3.406816 6.264911 4.862429 5.900582 6.259474 8.089546 8.076260 6.155648 7.268961 7.578395 0.000000 2.852645 5.613883 10.948498 8.694027 4.480721 2.547222 4.936100 4.202142 8.550206 5.111791 2.732160 6.093047 6.463659 3.927831 2.824926 4.863291 2.159899 6.875762 7.110566 6.194662 7.705190 3.401321 1.080473 7.263530 2.144607 3.847206 3.407374 9.269622 5.862299 6.667073 4.471994 7.953604 6.858230 7.731875 8.070885 8.534406 4.304263 0.000000 8.777046 6.183956 4.779286 3.600870 3.010059 5.741493 2.778810 4.420660 2.127562 3.542630 3.929916 2.948618 4.068871 2.973305 4.641106 5.561738 4.758910 5.298787 2.165310 5.975086 3.908545 4.523609 6.140937 1.080563 7.078511 5.760529 6.957274 3.189359 3.607647 3.774911 6.299966 5.945714 6.998503 2.993635 4.481391 4.635117 3.621368 6.621575 0.000000 2.868821 2.870669 11.769664 10.351330 6.004566 6.095702 7.601682 7.652168 9.514936 8.241666 5.390050 8.514416 9.640371 6.196836 6.197805 8.544499 3.908521 10.339138 8.934022 9.867165 10.565047 3.416713 3.417656 8.621870 2.162220 2.162985 1.081230 10.381898 8.160465 9.434341 8.224171 11.404491 10.614999 10.186906 11.017613 11.427102 4.299658 4.300138 7.904504 0.000000 C19H12Cl3N3O2S 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 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4775,-.0593,1.099;-3.4595,-3.9024,-1.2728;6.0481,-3.094,-.2662;4.4392,-1.0742,1.31;-.0267,-.9587,1.013;-2.5527,2.6496,-.6452;.9757,1.0268,.5128;-.2641,2.8352,-.3081;3.7473,-1.962,-1.0167;.9678,2.2929,-.019;-1.4064,.7035,.0663;2.1047,.5254,1.3185;2.1302,3.0703,-.3049;-.1756,.1731,.5431;-1.5393,2.0436,-.2996;-.4056,4.1357,-.7005;-2.5932,-.1822,.0213;1.9455,4.389,-.6876;2.9562,-.4806,.5979;.676,4.9485,-.8532;3.5492,2.5492,-.3076;-2.4893,-1.468,-.5299;-3.8317,.2444,.5212;2.7733,-1.0679,-.6154;-4.9245,-.6094,.46;-3.6069,-2.2885,-.5695;-4.846,-1.8876,-.0809;4.6632,-2.0606,-.1179;1.6702,.0604,2.2043;2.6906,1.3694,1.6681;-1.4237,4.4388,-.8856;2.8228,4.9895,-.8986;.5407,5.9795,-1.1496;3.613,1.5317,-.6879;4.0159,2.5791,.68;4.147,3.1836,-.9631;-1.5452,-1.8194,-.9216;-3.9366,1.2291,.9534;1.9343,-.8778,-1.2693;-5.7076,-2.5396,-.1197; 0.1768426 0.0788279 0.0580941 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= 720 RedAO= T EigKep= 1.05D-06 NBF= 720 NBsUse= 716 1.00D-06 EigRej= 7.36D-07 NBFU= 716 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= 720 720 720 720 720 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.18649836998 -2825.18649837 1 2.817000891051e+03 -1.283873174649e+04 4.108837479467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12355 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 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= 6.91D-14 1.00D-09 XBig12= 5.13D+02 1.06D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.91D-14 1.00D-09 XBig12= 9.00D+01 1.59D+00. 120 vectors produced by pass 2 Test12= 6.91D-14 1.00D-09 XBig12= 1.09D+00 1.42D-01. 120 vectors produced by pass 3 Test12= 6.91D-14 1.00D-09 XBig12= 7.22D-03 8.86D-03. 120 vectors produced by pass 4 Test12= 6.91D-14 1.00D-09 XBig12= 3.15D-05 6.10D-04. 119 vectors produced by pass 5 Test12= 6.91D-14 1.00D-09 XBig12= 7.39D-08 1.84D-05. 77 vectors produced by pass 6 Test12= 6.91D-14 1.00D-09 XBig12= 1.20D-10 8.44D-07. 5 vectors produced by pass 7 Test12= 6.91D-14 1.00D-09 XBig12= 2.07D-13 4.91D-08. 4 vectors produced by pass 8 Test12= 6.91D-14 1.00D-09 XBig12= 3.44D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 805 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 435.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.956 -4.777 513.425 -4.117 -3.772 281.690 557.606 -26.145 584.130 5.366 -0.233 359.216 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT152924.100S Thu Nov 2 16:17:37 2023 -101.58299 -101.55903 -101.55882 -88.90728 -19.10744 -19.10104 -14.42424 -14.39426 -14.33988 -10.31150 -10.30149 -10.29581 -10.29228 -10.24596 -10.24580 -10.24341 -10.24070 -10.23002 -10.22589 -10.21716 -10.21449 -10.20637 -10.20220 -10.19468 -10.18762 -10.18748 -10.18618 -10.17843 -9.49725 -9.47358 -9.47338 -7.99330 -7.26219 -7.25193 -7.25157 -7.23809 -7.23789 -7.22849 -7.22828 -7.22814 -7.22793 -5.95626 -5.95261 -5.94896 -1.07812 -1.05696 -1.02122 -1.00081 -0.96358 -0.91083 -0.88383 -0.87546 -0.86434 -0.84432 -0.83787 -0.81052 -0.79901 -0.76929 -0.75165 -0.73904 -0.73543 -0.70999 -0.68874 -0.66280 -0.64334 -0.62180 -0.61183 -0.59959 -0.58838 -0.57160 -0.55833 -0.54377 -0.52563 -0.52480 -0.50284 -0.50111 -0.48793 -0.48519 -0.47252 -0.46629 -0.46368 -0.45601 -0.45455 -0.45141 -0.44613 -0.44179 -0.43940 -0.43351 -0.42562 -0.41709 -0.41274 -0.40787 -0.39857 -0.39238 -0.38548 -0.38223 -0.37899 -0.37760 -0.36709 -0.35600 -0.34710 -0.34091 -0.32857 -0.32698 -0.31981 -0.31886 -0.30929 -0.30426 -0.30034 -0.28172 -0.27510 -0.26019 -0.25292 -0.25186 -0.22324 -0.08604 -0.05297 -0.04805 -0.03062 -0.02677 -0.02357 -0.01263 -0.00631 -0.00390 -0.00078 0.00812 0.01200 0.01768 0.01904 0.02185 0.02494 0.03021 0.03406 0.03756 0.04142 0.04670 0.04719 0.04928 0.05449 0.05911 0.06077 0.06316 0.06491 0.06797 0.07018 0.07461 0.07774 0.08048 0.08306 0.08705 0.09105 0.09274 0.09553 0.09948 0.10226 0.10416 0.10566 0.10611 0.10935 0.11133 0.11353 0.11611 0.11785 0.12005 0.12538 0.12911 0.13069 0.13468 0.13587 0.13896 0.14113 0.14434 0.15038 0.15223 0.15337 0.15412 0.15576 0.15947 0.16349 0.16404 0.16571 0.16721 0.17085 0.17418 0.17684 0.17893 0.18013 0.18511 0.18737 0.19083 0.19159 0.19310 0.19528 0.20050 0.20249 0.20553 0.20748 0.20907 0.21073 0.21144 0.21286 0.21415 0.21644 0.22297 0.22597 0.22922 0.23133 0.23192 0.23694 0.23921 0.24123 0.24367 0.24494 0.24883 0.24891 0.25205 0.25530 0.25572 0.25963 0.26521 0.26701 0.27150 0.27327 0.27613 0.27885 0.28107 0.28394 0.28433 0.28653 0.29078 0.29342 0.29399 0.29832 0.30507 0.30621 0.30829 0.31082 0.31283 0.31750 0.32000 0.32313 0.32606 0.32932 0.33308 0.33598 0.33807 0.34094 0.34635 0.34981 0.35109 0.35282 0.35421 0.36102 0.36437 0.36540 0.37156 0.37505 0.38376 0.38482 0.38940 0.39217 0.39600 0.40183 0.40662 0.41391 0.41829 0.42453 0.42735 0.43407 0.43744 0.44761 0.45542 0.45968 0.46495 0.46658 0.46766 0.47440 0.47481 0.47755 0.48377 0.49300 0.49710 0.49971 0.50680 0.51311 0.51809 0.52068 0.52753 0.53197 0.53907 0.55083 0.55598 0.56234 0.56547 0.56881 0.57368 0.57787 0.58099 0.59200 0.59326 0.59829 0.60564 0.60650 0.61059 0.62239 0.62595 0.63708 0.63773 0.64548 0.64725 0.65130 0.65537 0.66145 0.66564 0.66917 0.67327 0.68032 0.68725 0.68857 0.69352 0.69613 0.69972 0.70661 0.70770 0.71234 0.71809 0.72101 0.72350 0.72962 0.73200 0.73961 0.74340 0.74976 0.75393 0.76271 0.76525 0.76693 0.77480 0.78298 0.78963 0.79659 0.80163 0.80903 0.81771 0.82046 0.82953 0.83110 0.83764 0.84472 0.84782 0.85227 0.85367 0.85724 0.85855 0.86493 0.86723 0.86871 0.87224 0.87744 0.88225 0.88398 0.88637 0.89371 0.89736 0.90471 0.91161 0.91375 0.91718 0.92020 0.92740 0.93238 0.93972 0.94302 0.94762 0.94996 0.95284 0.95699 0.96183 0.96365 0.96968 0.97243 0.97731 0.98319 0.99023 1.00392 1.00681 1.01043 1.01366 1.02248 1.02929 1.03736 1.05302 1.06131 1.06959 1.07035 1.08292 1.08956 1.09178 1.10474 1.11644 1.11911 1.12426 1.13257 1.13908 1.14436 1.16042 1.17558 1.18200 1.18720 1.19526 1.20467 1.20793 1.22618 1.23272 1.23792 1.24434 1.24723 1.25053 1.25308 1.27170 1.28155 1.28547 1.30673 1.31745 1.32134 1.32934 1.34290 1.35305 1.36052 1.36701 1.37777 1.38454 1.39406 1.39825 1.41861 1.42495 1.44655 1.45914 1.46224 1.47569 1.48267 1.50148 1.50503 1.50838 1.53043 1.53728 1.54050 1.54484 1.54744 1.55709 1.56490 1.56982 1.57539 1.58829 1.59584 1.59993 1.61299 1.61598 1.62307 1.63769 1.65056 1.65608 1.66433 1.66906 1.67341 1.68368 1.69316 1.69850 1.71080 1.72088 1.72931 1.73814 1.74571 1.75027 1.75569 1.76748 1.78982 1.79240 1.80504 1.81940 1.82248 1.82914 1.84051 1.84503 1.85596 1.87487 1.87853 1.88472 1.89442 1.89759 1.90443 1.90960 1.91997 1.92638 1.92882 1.93372 1.94220 1.94891 1.95920 1.97496 1.97752 1.99129 1.99513 2.00090 2.00568 2.01345 2.02004 2.03654 2.04510 2.05235 2.06300 2.06918 2.08913 2.11057 2.12898 2.13489 2.14421 2.15278 2.16265 2.17511 2.18541 2.19378 2.21215 2.21687 2.24622 2.25999 2.26936 2.27198 2.27783 2.28003 2.28977 2.30700 2.31060 2.31268 2.33667 2.34971 2.35878 2.36932 2.37313 2.39251 2.41875 2.42974 2.43936 2.44581 2.45173 2.46001 2.46428 2.47179 2.49645 2.52082 2.52564 2.54007 2.54338 2.54791 2.55336 2.57484 2.57845 2.59766 2.61087 2.61500 2.64101 2.64694 2.65118 2.65768 2.67804 2.68794 2.70012 2.70955 2.72601 2.74290 2.74830 2.75239 2.75748 2.76197 2.76916 2.77288 2.77689 2.77987 2.79376 2.79491 2.80256 2.80746 2.81442 2.82476 2.83118 2.83844 2.84801 2.85007 2.87694 2.88962 2.90413 2.91225 2.91490 2.92976 2.93520 2.94380 2.94924 2.95949 2.96340 2.97623 2.98711 3.00407 3.02945 3.04024 3.05547 3.08900 3.09619 3.12091 3.15205 3.16951 3.17622 3.21178 3.22870 3.23357 3.24317 3.25906 3.27030 3.28556 3.30530 3.33521 3.35348 3.36007 3.37128 3.38404 3.40729 3.41673 3.44430 3.50760 3.52294 3.54505 3.59098 3.59459 3.62936 3.65523 3.65570 3.67697 3.71890 3.73682 3.73947 3.75116 3.80960 3.81744 3.82835 3.85486 3.86646 3.88316 3.93980 3.94807 3.98338 4.00851 4.03851 4.11013 4.12021 4.14316 4.22746 4.26994 4.30086 4.38437 4.41155 4.43551 4.83611 4.87943 4.89348 4.97780 5.08273 5.10337 5.14487 5.26288 5.30286 5.34154 5.80006 5.83085 7.98587 9.76434 9.76929 9.79363 17.29148 17.44941 17.50154 23.53342 23.64994 23.69769 23.73711 23.79506 23.86142 23.87264 23.90095 23.92123 23.93818 23.96962 23.98673 24.04339 24.06653 24.07992 24.08916 24.12037 24.15172 24.16702 25.81255 25.82900 25.83744 25.94464 26.09725 26.17979 26.55359 26.60872 26.61203 35.55485 35.58986 35.61249 50.05358 50.07649 189.16067 215.75506 215.75916 215.78852 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 Cl S O O N N N C C C C 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 0.369190 0.372970 0.620540 -0.083144 -0.340301 -0.389028 0.380134 0.166142 -0.036483 -0.379315 2.107176 -1.237609 0.828012 -1.435915 -1.015734 0.557579 0.793937 -0.233299 0.826785 -0.677046 -1.043090 -1.226037 -1.575717 -0.121176 0.996684 0.804779 -0.810779 -0.667843 0.249887 0.226380 0.217876 0.183860 0.185523 0.233795 0.209429 0.182028 0.192488 0.183604 0.186139 0.197580 -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 27 28 Cl Cl Cl S O O N N N C C C C C C C C C C C C C C C C C C C 0.369190 0.372970 0.620540 -0.083144 -0.340301 -0.389028 0.380134 0.166142 -0.036483 -0.379315 2.107176 -0.761342 0.828012 -1.435915 -1.015734 0.775455 0.793937 -0.049439 0.826785 -0.491523 -0.417839 -1.033550 -1.392114 0.064962 0.996684 0.804779 -0.613199 -0.667843 -0.00000 4.16547140e+00 4.92233945e+00 4.46630025e-01 5.09955830e+02 -4.77663099e+00 5.13424519e+02 -4.11704273e+00 -3.77201498e+00 2.81689601e+02 -10.6181 -6.0547 -3.0645 -0.0011 0.0010 0.0022 10.7821 17.3355 28.9100 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 10.7107 17.0158 28.5914 33.1459 47.2681 56.5636 77.3461 100.1599 122.3371 132.5688 153.3425 156.8877 175.2919 179.1836 205.6709 216.1715 241.6732 248.2920 252.1169 293.1944 305.7556 317.5461 328.3903 333.3479 388.3456 402.5600 417.5613 429.2951 436.5580 446.7175 461.1475 482.6051 503.6385 512.6413 532.4211 536.7569 554.9126 564.1900 582.9622 594.9847 597.8751 622.3086 685.5483 700.0074 718.5733 719.7551 731.3968 745.3531 752.6260 775.8301 784.7648 807.1207 836.8582 850.9291 867.3458 871.0088 900.3149 902.6154 915.8335 947.4416 963.5390 1000.9793 1009.7743 1023.8404 1030.5966 1045.9377 1070.6745 1076.0440 1129.9240 1136.2814 1141.2030 1143.7428 1165.1718 1185.1600 1190.3892 1217.0492 1268.9428 1285.7555 1297.3162 1299.7673 1323.3207 1331.7682 1342.5079 1372.3937 1392.1576 1407.1361 1421.3104 1439.1236 1459.0183 1467.0767 1477.2760 1480.4733 1497.4814 1511.3938 1515.5355 1580.8486 1583.4581 1602.8073 1617.8064 1634.1699 1653.8335 1706.0525 3048.9780 3084.4639 3107.5760 3147.9708 3160.1660 3190.5207 3216.7306 3217.5075 3220.7153 3222.4027 3227.9388 3254.0549 12.6621 16.9772 8.2399 8.6740 8.2662 9.2382 6.9107 9.3539 8.8628 11.0766 13.5221 10.1508 10.1489 5.4522 4.7383 2.7610 5.4990 2.0371 2.7472 6.0099 12.2225 5.7862 6.5122 5.7704 6.0555 7.3926 6.7789 7.2463 9.7945 4.9990 4.2487 5.1901 5.3692 3.9225 5.2805 6.3656 3.5512 5.8978 5.5759 5.3241 6.3246 10.5014 2.6659 8.4187 5.0955 8.5035 7.9180 4.8393 5.7246 7.5992 8.6944 1.4767 3.5358 2.9592 2.0551 1.5061 1.7325 1.4571 3.8492 3.1591 1.3535 1.3437 6.1046 10.3790 1.9979 2.3338 1.6742 3.4424 4.4283 1.6286 2.4485 1.7163 2.6810 2.6017 1.3055 5.0685 2.2909 2.1121 2.1925 1.9022 4.1320 2.0066 2.7150 3.8443 2.5019 1.5421 1.2467 2.8925 1.8335 2.1099 5.7144 2.7649 1.2698 1.8205 1.1082 5.5649 5.7711 6.5401 6.4081 9.1860 5.6658 11.6336 1.0426 1.0720 1.0979 1.0991 1.0919 1.0917 1.0937 1.0930 1.0944 1.0926 1.0949 1.0951 0.0009 0.0029 0.0040 0.0056 0.0109 0.0174 0.0244 0.0553 0.0782 0.1147 0.1873 0.1472 0.1837 0.1031 0.1181 0.0760 0.1892 0.0740 0.1029 0.3044 0.6732 0.3438 0.4138 0.3778 0.5381 0.7058 0.6964 0.7868 1.0998 0.5878 0.5323 0.7122 0.8024 0.6073 0.8819 1.0805 0.6443 1.1061 1.1165 1.1105 1.3320 2.3961 0.7382 2.4305 1.5502 2.5955 2.4956 1.5840 1.9105 2.6950 3.1548 0.5668 1.4589 1.2624 0.9109 0.6732 0.8274 0.6994 1.9022 1.6708 0.7404 0.7932 3.6674 6.4102 1.2503 1.5043 1.1308 2.3484 3.3311 1.2389 1.8788 1.3228 2.1445 2.1531 1.0899 4.4233 2.1734 2.0572 2.1742 1.8934 4.2632 2.0968 2.8830 4.2661 2.8570 1.7990 1.4838 3.5296 2.2997 2.6756 7.3476 3.5706 1.6776 2.4501 1.4997 8.1938 8.5255 9.8992 9.8818 14.4535 9.1305 19.9503 5.7103 6.0090 6.2466 6.4173 6.4245 6.5478 6.6678 6.6664 6.6888 6.6846 6.7219 6.8321 0.1390 0.5701 3.6764 0.9730 3.1600 1.9587 0.3810 0.4217 0.9792 7.4879 0.2490 0.8834 2.0914 3.1243 0.4498 1.7758 0.3980 4.5288 2.2757 1.6136 12.9244 2.2246 0.9154 3.5176 0.2194 24.5790 37.9752 39.3362 3.5516 18.3313 2.1088 11.1081 8.1038 24.4168 0.0774 7.9807 7.3167 75.0823 1.5701 10.0981 2.7563 2.5303 25.2813 53.3010 44.3011 0.5513 4.6657 26.1955 16.6823 14.5384 208.7046 27.6342 20.2074 15.5748 35.1160 37.2705 17.3848 0.5561 16.5578 75.8172 1.2305 1.0310 18.2420 284.6685 27.6824 6.5307 8.7153 7.5408 32.5473 34.5619 77.0625 50.8030 24.9348 17.3780 8.5973 434.0257 122.7582 13.9229 36.1036 12.6773 2.5691 5.0799 128.8032 190.7120 93.1054 108.5069 9.3442 188.4614 11.3243 112.4380 66.7615 120.6668 13.8743 124.9018 35.4544 80.2428 99.0026 540.7457 182.5401 1991.8645 148.2217 370.5333 12.9127 6.6916 14.6056 1.2287 5.5378 3.0162 5.2740 0.6412 1.6397 1.2293 4.9782 35.4400 -0.04 0.08 0.06 -0.19 0.05 -0.08 0.27 0.22 0.04 0.14 0.17 -0.03 -0.06 -0.10 -0.10 -0.01 0.01 0.07 -0.03 -0.10 -0.04 0.01 -0.06 0.01 0.07 -0.13 0.10 -0.01 -0.09 -0.02 -0.04 -0.04 -0.02 -0.05 -0.10 -0.01 0.01 -0.12 -0.02 -0.04 -0.08 -0.06 -0.01 -0.02 0.02 0.04 -0.05 0.03 -0.06 -0.00 -0.01 0.04 -0.11 -0.00 0.01 -0.08 0.03 0.06 -0.08 0.02 -0.01 -0.17 -0.06 -0.11 0.00 -0.04 -0.04 0.02 0.02 -0.01 -0.21 0.09 -0.07 0.05 0.02 -0.13 0.04 -0.04 -0.11 0.06 -0.01 0.15 0.07 0.04 -0.08 -0.13 -0.03 -0.09 -0.10 0.03 0.04 -0.02 0.05 0.06 -0.13 -0.01 0.08 -0.07 0.04 -0.06 -0.16 -0.12 0.01 -0.25 -0.07 0.01 -0.17 -0.04 -0.13 -0.01 -0.07 -0.01 0.01 0.04 -0.08 -0.37 0.13 -0.13 0.08 -0.01 0.12 -0.15 0.36 -0.06 0.12 -0.31 -0.04 -0.11 0.24 -0.08 -0.05 0.11 0.05 -0.00 -0.15 -0.05 0.03 0.06 0.01 0.03 -0.10 -0.03 0.03 -0.06 0.09 0.01 0.04 -0.01 0.03 -0.09 0.01 0.02 -0.06 0.00 0.06 -0.07 -0.03 0.04 -0.11 0.02 0.01 -0.11 -0.02 0.02 -0.01 -0.04 0.02 -0.07 0.01 0.01 -0.03 -0.04 0.04 -0.11 0.02 0.03 -0.02 -0.05 0.03 -0.10 -0.02 0.05 -0.12 -0.02 0.06 -0.16 0.06 -0.05 0.12 0.10 0.06 -0.04 0.06 -0.06 0.15 -0.01 0.05 -0.13 0.03 -0.01 0.02 0.00 -0.04 0.12 -0.01 0.10 -0.06 -0.00 0.08 -0.10 -0.05 0.02 -0.04 -0.05 0.04 -0.13 -0.06 0.02 -0.11 -0.02 0.04 -0.09 -0.02 0.08 -0.12 -0.03 0.04 -0.14 -0.05 0.11 -0.28 0.09 -0.09 0.22 0.17 0.10 -0.11 0.03 -0.02 0.04 -0.04 -0.10 -0.06 0.14 0.06 -0.09 -0.06 -0.05 0.01 0.07 0.11 -0.08 -0.02 0.07 0.14 -0.03 0.08 0.19 0.00 0.02 0.01 -0.01 0.04 0.07 -0.16 -0.20 0.11 -0.00 0.01 -0.02 -0.01 0.05 0.10 0.03 0.04 -0.01 0.00 -0.03 -0.12 -0.01 0.05 0.09 -0.02 0.06 0.13 0.00 0.04 0.06 0.00 0.04 0.06 0.01 -0.03 -0.12 -0.02 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.09 -0.22 0.05 0.06 0.03 -0.03 -0.01 0.03 -0.14 -0.17 0.11 -0.00 -0.03 -0.03 0.07 0.03 -0.04 0.05 -0.02 -0.06 -0.06 -0.06 0.03 0.06 0.10 0.03 0.06 0.05 -0.09 -0.00 0.07 0.13 0.02 -0.06 -0.20 0.03 0.01 -0.02 -0.10 -0.10 -0.21 0.06 -0.09 -0.26 -0.05 -0.13 -0.28 0.07 0.09 0.05 -0.06 -0.02 0.06 -0.21 -0.28 0.18 0.06 -0.04 -0.11 -0.04 0.05 -0.10 0.01 -0.05 0.13 0.05 -0.08 0.13 -0.02 -0.04 0.00 0.07 -0.06 -0.23 -0.06 0.08 0.24 0.02 -0.02 -0.14 -0.04 0.05 0.08 0.13 -0.02 -0.05 -0.02 0.02 -0.05 -0.01 0.01 -0.03 0.02 -0.00 -0.14 -0.04 0.04 -0.07 0.03 -0.02 -0.14 -0.04 0.04 0.11 -0.06 0.08 0.19 -0.01 0.01 -0.02 -0.06 0.07 0.04 0.05 -0.01 -0.10 -0.07 0.08 0.18 -0.05 0.01 -0.20 -0.01 -0.01 0.03 -0.02 0.02 -0.05 0.12 -0.00 -0.12 -0.02 0.02 -0.04 -0.01 -0.02 0.05 -0.02 -0.00 0.01 0.06 -0.05 0.02 0.02 0.01 -0.13 0.02 0.01 -0.15 -0.07 0.10 0.29 -0.07 0.08 0.02 -0.08 0.11 0.27 -0.09 0.02 -0.24 0.02 -0.03 -0.23 -0.09 0.03 -0.22 -0.01 -0.03 0.05 -0.04 0.03 -0.08 0.17 0.01 -0.17 -0.01 -0.00 0.02 -0.07 0.03 -0.10 -0.01 0.05 -0.06 0.04 0.04 -0.04 -0.04 -0.10 0.07 0.06 -0.04 0.03 -0.05 0.01 0.30 0.01 -0.01 0.06 0.00 -0.04 0.01 0.11 0.16 -0.08 0.01 -0.03 0.00 -0.00 -0.02 0.15 0.03 -0.00 0.04 0.00 -0.04 -0.06 0.02 -0.02 0.07 -0.02 -0.01 0.18 -0.01 -0.09 -0.14 -0.00 -0.02 0.14 -0.01 -0.09 -0.22 0.03 0.01 0.02 -0.01 -0.11 -0.28 0.02 0.00 0.03 -0.00 -0.00 0.10 -0.02 -0.02 0.09 0.10 0.14 -0.05 -0.04 0.01 -0.01 -0.02 0.02 0.01 -0.04 0.03 -0.05 0.04 0.05 -0.02 0.05 -0.00 0.05 0.03 0.01 0.03 -0.01 -0.10 -0.13 -0.01 -0.10 -0.28 -0.01 -0.15 -0.41 0.08 -0.01 0.09 -0.04 0.07 0.06 0.04 -0.01 0.03 0.01 -0.01 0.13 -0.03 -0.03 0.12 0.15 0.24 -0.09 -0.05 0.05 -0.13 -0.01 -0.13 0.09 0.15 -0.03 0.12 0.02 0.10 -0.03 -0.11 -0.06 0.04 -0.13 -0.01 -0.17 0.00 0.22 0.14 -0.06 -0.01 -0.02 0.05 0.06 -0.02 -0.02 0.03 -0.02 0.02 -0.01 -0.00 -0.06 0.09 -0.11 -0.12 -0.08 0.03 0.06 -0.07 0.02 -0.08 0.02 -0.11 -0.01 0.13 0.02 0.12 0.05 -0.07 -0.06 0.10 -0.13 0.14 -0.07 -0.03 -0.11 -0.07 0.03 0.17 -0.02 -0.09 0.04 -0.13 0.11 -0.01 0.09 -0.10 -0.07 0.05 -0.10 -0.06 -0.02 -0.00 -0.01 -0.03 -0.01 0.05 0.01 -0.00 0.05 -0.05 0.05 -0.04 0.02 -0.00 -0.18 -0.10 -0.02 -0.11 -0.11 0.09 0.14 0.10 -0.08 0.17 -0.12 -0.02 0.23 -0.03 -0.14 0.02 -0.12 0.08 -0.03 -0.18 0.14 0.12 -0.14 0.17 -0.01 0.13 -0.12 -0.11 0.06 -0.12 -0.04 -0.01 -0.02 0.09 -0.12 0.14 0.03 0.03 -0.01 -0.03 -0.03 0.02 -0.08 -0.09 0.01 0.11 0.14 -0.08 0.08 -0.08 -0.22 -0.03 0.03 0.19 0.01 0.02 0.02 0.00 -0.01 -0.02 -0.09 -0.08 0.06 0.00 0.03 0.04 0.02 -0.02 -0.04 -0.01 -0.00 0.03 -0.00 0.07 0.11 0.04 -0.03 -0.10 -0.01 0.00 0.06 -0.01 -0.04 -0.13 0.02 -0.02 -0.03 -0.02 0.04 0.01 0.04 0.06 -0.00 -0.03 -0.02 -0.15 0.02 0.14 0.28 -0.00 -0.03 -0.03 0.02 -0.02 -0.02 -0.05 -0.04 0.06 0.02 -0.00 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.04 -0.09 -0.03 -0.06 -0.02 0.13 -0.01 -0.08 -0.19 -0.03 0.06 0.05 -0.04 -0.05 -0.25 0.12 0.14 0.30 -0.09 0.18 0.33 0.07 0.16 0.34 -0.01 -0.04 -0.04 0.03 -0.02 -0.02 -0.11 -0.12 0.12 -0.01 0.00 0.01 0.17 0.11 0.01 -0.11 -0.12 0.00 -0.09 0.09 -0.10 -0.05 -0.01 0.11 0.07 -0.02 -0.02 -0.01 0.00 0.18 0.01 0.02 0.05 -0.00 0.01 0.06 -0.13 0.09 0.09 0.01 0.00 0.01 0.08 -0.07 -0.13 -0.01 0.09 0.12 0.00 -0.03 -0.08 0.06 -0.03 -0.04 0.02 -0.02 0.05 -0.01 0.01 0.09 0.09 -0.09 -0.15 -0.00 -0.03 -0.08 -0.05 0.04 0.16 -0.01 -0.00 0.03 -0.02 -0.08 -0.20 0.04 -0.10 -0.13 0.12 -0.05 -0.12 -0.10 0.08 0.15 0.10 -0.00 -0.06 0.01 -0.07 -0.07 0.03 -0.01 -0.04 -0.10 0.05 0.05 -0.01 0.19 0.16 0.01 0.12 0.02 -0.02 0.03 0.15 -0.01 -0.05 -0.16 -0.01 0.00 0.05 -0.10 -0.09 -0.19 0.06 -0.10 -0.23 -0.05 -0.12 -0.25 0.02 -0.15 -0.14 0.17 -0.05 -0.11 -0.12 0.12 0.18 0.01 0.01 0.00 -0.06 -0.09 0.02 -0.07 -0.04 0.02 -0.15 -0.12 0.06 0.11 0.18 -0.05 -0.06 -0.02 0.06 0.04 0.03 -0.00 -0.03 -0.03 0.05 0.04 -0.02 0.03 0.09 0.25 -0.08 0.02 -0.06 0.01 -0.02 -0.01 -0.01 -0.01 0.02 0.05 0.06 -0.11 -0.01 -0.04 -0.02 0.04 0.02 0.00 0.00 0.09 -0.01 0.05 -0.05 0.00 -0.05 0.11 -0.10 0.01 0.09 0.16 -0.01 0.12 -0.05 0.06 0.05 -0.17 -0.09 -0.05 -0.01 -0.04 -0.06 -0.00 -0.06 0.11 0.25 -0.05 -0.05 -0.02 -0.04 -0.05 -0.01 -0.03 -0.04 -0.02 -0.03 0.06 0.17 -0.05 -0.00 -0.10 -0.00 -0.12 0.06 0.15 0.10 0.04 0.07 0.12 -0.13 -0.01 0.16 -0.03 0.09 0.00 -0.09 -0.28 0.04 -0.39 -0.08 0.08 -0.06 0.04 -0.05 -0.01 -0.03 -0.06 -0.00 -0.06 0.12 0.29 -0.05 -0.04 -0.03 -0.00 0.10 0.01 0.06 -0.10 -0.11 0.05 0.09 -0.03 0.08 -0.01 -0.02 -0.08 -0.17 0.18 0.44 -0.04 0.09 0.21 -0.01 0.01 0.01 -0.01 0.02 0.03 0.08 -0.07 -0.08 -0.01 0.02 0.01 0.00 -0.00 -0.11 0.03 -0.04 -0.08 -0.02 0.04 0.02 -0.06 0.07 0.14 -0.02 0.04 0.05 -0.02 0.01 -0.00 0.01 -0.02 -0.17 -0.03 0.02 -0.03 0.00 -0.04 -0.14 -0.03 0.01 -0.07 0.01 0.12 0.14 -0.01 -0.03 -0.15 0.02 0.00 -0.17 0.05 -0.07 -0.13 0.01 0.01 -0.12 -0.03 -0.02 -0.12 -0.02 0.01 -0.12 0.05 -0.05 -0.05 0.08 -0.07 -0.08 0.07 -0.07 -0.07 -0.03 0.00 0.02 -0.03 0.03 -0.03 -0.04 -0.01 -0.11 0.10 0.09 0.23 -0.04 0.24 0.16 0.01 0.10 0.12 -0.00 -0.06 -0.12 0.04 -0.01 -0.15 0.08 -0.09 -0.17 -0.02 0.01 -0.07 0.18 0.29 0.03 0.27 0.04 -0.05 -0.06 0.04 0.16 -0.10 0.10 -0.13 -0.08 -0.10 -0.01 -0.05 -0.09 -0.02 -0.10 -0.07 0.08 -0.08 -0.06 0.06 0.01 0.06 -0.14 -0.09 -0.08 0.07 -0.02 -0.04 0.03 -0.09 -0.11 -0.01 -0.07 -0.12 0.05 -0.06 -0.08 0.04 -0.04 -0.05 0.03 -0.06 -0.07 0.03 0.03 -0.03 0.01 -0.05 -0.13 -0.01 -0.10 -0.01 -0.14 -0.04 -0.11 -0.01 -0.09 -0.16 0.03 0.04 0.00 -0.01 0.08 -0.02 0.04 -0.05 0.02 -0.16 0.07 0.01 0.03 0.06 0.00 0.00 0.05 -0.00 0.02 -0.03 0.09 -0.09 -0.06 -0.23 -0.06 -0.10 -0.15 0.08 -0.06 -0.06 0.03 -0.04 -0.16 -0.04 -0.02 -0.11 -0.05 -0.12 -0.10 -0.13 -0.11 -0.33 0.05 -0.04 -0.08 0.15 0.04 0.03 -0.04 0.10 -0.03 0.06 -0.04 -0.01 -0.18 0.04 0.00 0.02 -0.01 -0.01 -0.14 -0.14 -0.01 -0.12 -0.03 0.09 0.10 -0.12 0.04 -0.07 0.01 0.07 0.08 0.02 0.07 0.12 0.01 0.02 -0.06 0.07 -0.00 -0.11 -0.07 -0.01 -0.06 0.06 0.00 -0.07 0.03 -0.01 -0.07 -0.01 0.02 -0.07 0.09 0.00 0.02 0.02 0.03 -0.03 0.03 0.01 -0.02 0.10 0.01 -0.08 0.05 -0.07 0.06 0.11 0.04 0.14 -0.09 0.01 -0.10 0.12 0.03 0.07 0.09 -0.02 0.01 0.05 -0.10 0.12 0.06 -0.07 0.09 -0.08 -0.01 -0.10 0.08 -0.11 0.19 0.06 -0.13 0.20 0.10 -0.16 0.31 -0.09 0.03 -0.03 0.00 0.04 -0.06 0.02 0.00 -0.09 0.12 0.03 -0.13 0.12 0.06 0.26 0.13 0.05 0.13 0.08 0.00 -0.05 0.09 -0.08 0.01 0.10 0.02 0.05 0.02 -0.08 0.02 0.03 -0.03 -0.03 -0.07 -0.02 -0.11 0.10 -0.16 0.34 0.01 0.13 -0.03 0.11 0.04 -0.08 0.02 -0.12 -0.15 0.15 -0.02 0.11 -0.19 0.06 0.12 -0.10 0.07 0.11 -0.03 -0.08 -0.13 -0.05 -0.04 -0.14 0.10 0.05 0.09 -0.06 -0.06 -0.11 -0.05 0.00 -0.16 -0.06 -0.01 0.02 -0.07 -0.02 -0.01 -0.08 0.00 -0.05 -0.07 0.02 -0.06 -0.05 -0.03 -0.10 -0.05 0.02 -0.07 -0.06 0.02 0.12 0.10 0.01 0.13 -0.06 0.01 0.05 -0.07 -0.01 -0.01 -0.04 0.02 -0.05 -0.03 0.00 -0.03 0.11 0.03 0.12 0.01 -0.05 0.12 0.01 -0.05 0.10 0.04 -0.12 0.26 0.12 0.00 0.05 -0.14 -0.01 -0.02 -0.16 0.05 0.06 -0.04 -0.04 -0.15 -0.05 0.06 0.25 -0.05 0.03 0.11 -0.06 -0.00 -0.03 -0.08 -0.04 0.00 -0.06 0.01 0.02 -0.07 0.08 -0.17 -0.05 0.04 -0.12 0.11 0.06 0.13 0.07 -0.16 0.36 -0.00 -0.00 0.06 0.06 0.00 0.04 -0.03 0.04 0.00 -0.04 0.01 0.01 0.04 -0.01 0.06 -0.02 -0.03 0.14 0.02 -0.04 -0.10 0.03 -0.09 -0.21 -0.04 0.00 0.01 0.02 -0.06 -0.12 0.01 -0.04 0.02 0.01 0.05 -0.04 0.03 -0.01 0.02 0.02 -0.04 -0.01 0.02 -0.05 -0.01 0.03 -0.09 -0.19 -0.00 -0.01 0.06 0.02 0.06 0.25 -0.01 0.03 -0.00 0.01 -0.00 0.10 0.03 -0.00 -0.07 -0.01 -0.01 0.05 -0.01 -0.00 0.04 -0.03 0.02 0.00 -0.04 0.04 -0.08 -0.04 0.04 -0.08 -0.07 0.09 -0.21 -0.04 0.01 0.01 0.01 0.09 -0.01 -0.00 0.07 -0.09 0.04 -0.13 -0.32 0.02 0.14 0.48 0.00 0.02 0.19 0.01 0.03 -0.18 0.09 -0.11 -0.10 0.00 0.06 -0.04 0.01 -0.04 0.13 0.01 -0.04 0.11 -0.03 0.03 0.00 -0.10 0.13 -0.30 -0.02 -0.01 -0.09 -0.02 -0.02 0.09 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.04 0.02 0.01 0.00 -0.00 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 -0.02 -0.04 0.14 -0.30 0.11 -0.10 0.30 0.00 -0.00 -0.00 0.07 -0.03 0.14 -0.00 0.08 -0.14 0.04 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.07 -0.00 0.01 0.05 0.00 -0.00 -0.02 -0.05 -0.00 -0.08 -0.00 -0.10 -0.03 -0.02 0.00 0.01 -0.09 0.24 -0.51 0.18 -0.18 0.52 0.00 -0.00 -0.00 0.04 0.03 -0.01 -0.03 0.02 0.01 0.04 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 0.01 -0.01 -0.01 0.03 0.02 -0.01 0.01 0.02 -0.06 -0.10 0.03 -0.04 -0.02 -0.03 0.02 0.01 0.04 -0.06 -0.11 0.00 -0.03 -0.02 -0.01 0.02 -0.03 0.03 -0.05 -0.11 0.00 -0.04 -0.03 0.02 -0.03 -0.02 0.01 0.01 0.15 -0.02 -0.01 0.01 0.01 -0.05 -0.11 -0.00 0.01 0.01 0.01 -0.01 0.08 0.09 0.09 0.11 -0.04 0.01 -0.03 -0.01 -0.02 0.05 -0.02 0.02 0.01 -0.02 -0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.00 -0.01 -0.02 0.02 0.01 -0.02 0.06 -0.02 -0.03 0.04 -0.06 -0.01 0.05 0.30 0.00 -0.05 -0.14 -0.00 0.02 0.19 0.26 -0.04 0.51 0.00 0.56 0.14 0.04 -0.08 -0.10 -0.04 0.02 -0.06 0.01 -0.03 0.08 -0.02 0.03 0.01 -0.03 0.00 -0.02 -0.08 -0.03 -0.00 0.03 0.08 0.01 -0.01 0.04 0.05 -0.00 -0.02 -0.03 0.08 -0.08 0.05 0.06 -0.09 0.06 0.03 -0.02 0.10 0.03 -0.07 0.02 -0.05 -0.01 -0.02 0.04 -0.04 0.05 0.06 -0.08 -0.03 0.08 0.02 0.03 0.01 0.01 0.02 0.05 -0.09 0.04 0.09 -0.07 0.03 -0.03 -0.10 -0.04 -0.04 0.07 -0.15 -0.06 0.01 0.04 0.02 0.02 -0.01 -0.07 -0.05 -0.00 0.03 0.08 -0.09 -0.07 0.11 -0.19 -0.06 0.12 -0.19 -0.02 0.02 -0.01 -0.02 0.06 0.01 -0.03 0.05 0.01 0.03 -0.03 0.21 -0.05 -0.02 -0.02 0.16 0.05 0.09 0.11 0.04 -0.06 -0.04 -0.17 -0.08 -0.08 0.04 0.05 -0.11 -0.06 -0.03 0.04 0.06 -0.04 0.14 0.16 -0.14 -0.07 0.07 -0.20 -0.10 0.13 -0.28 -0.07 0.16 -0.28 -0.03 0.04 0.00 0.08 -0.11 0.42 0.04 -0.05 -0.02 -0.04 0.04 0.02 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.02 -0.03 -0.00 0.01 -0.02 -0.01 0.02 -0.03 -0.01 -0.03 0.03 0.05 -0.03 -0.03 -0.02 -0.00 0.01 0.02 -0.00 -0.02 -0.02 0.02 -0.04 -0.03 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.04 0.03 0.02 0.01 -0.02 -0.01 0.05 -0.04 -0.06 0.03 -0.01 -0.01 0.02 -0.05 -0.04 0.00 0.06 0.02 0.03 0.04 0.05 -0.02 -0.01 -0.02 0.01 0.05 0.04 -0.01 0.06 0.03 0.02 0.06 0.05 -0.01 0.04 0.06 -0.04 -0.01 0.03 0.05 0.03 -0.02 -0.04 -0.01 -0.02 -0.08 -0.01 -0.02 0.07 -0.00 -0.00 0.03 -0.09 -0.22 0.49 0.09 0.47 -0.08 -0.17 -0.37 -0.43 0.07 0.01 0.06 0.04 0.05 -0.03 -0.02 -0.03 0.01 0.06 0.05 -0.01 0.03 -0.07 -0.03 -0.05 0.07 0.03 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.04 -0.02 0.03 -0.01 -0.03 0.02 0.01 -0.06 -0.08 -0.01 -0.04 -0.02 -0.02 -0.01 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.03 -0.04 -0.03 -0.01 -0.02 -0.03 -0.04 0.01 -0.03 -0.03 0.02 -0.02 -0.01 -0.05 -0.02 0.06 0.04 0.03 0.00 -0.05 -0.03 -0.05 0.01 0.02 -0.01 -0.06 -0.02 0.02 -0.01 0.00 0.06 0.08 0.03 0.04 0.05 0.08 -0.02 -0.00 0.01 0.00 0.07 0.07 -0.01 0.07 0.06 0.03 0.08 0.08 0.00 -0.02 -0.01 0.02 -0.09 -0.09 -0.07 -0.10 -0.03 0.08 -0.06 -0.02 0.14 -0.06 -0.02 -0.06 -0.07 -0.01 0.06 0.06 0.16 -0.36 -0.22 -0.44 0.16 0.14 0.29 0.48 0.08 0.02 0.06 0.06 0.09 -0.04 -0.00 0.01 0.00 0.08 0.08 -0.00 0.05 -0.00 -0.01 -0.03 0.00 0.01 0.03 0.03 -0.06 -0.03 0.03 0.03 -0.01 -0.04 -0.02 -0.05 -0.01 -0.02 -0.05 -0.00 0.02 -0.05 0.00 0.01 -0.06 -0.15 0.11 -0.07 -0.03 -0.00 -0.04 0.03 0.09 0.05 0.10 -0.09 -0.03 -0.10 0.02 -0.03 -0.01 0.05 -0.05 0.02 0.03 0.01 0.00 -0.02 -0.00 0.02 0.00 0.03 -0.09 0.06 0.17 0.26 -0.17 0.05 -0.05 0.02 -0.02 -0.09 0.05 0.03 0.03 -0.02 -0.01 0.02 -0.04 0.12 0.14 -0.11 0.02 -0.00 -0.02 0.04 0.01 -0.01 0.05 -0.01 0.02 -0.13 -0.21 0.17 0.14 -0.10 -0.14 -0.10 0.16 0.02 0.03 0.05 -0.05 0.06 -0.11 0.10 0.11 -0.04 0.01 0.00 -0.18 0.34 0.05 0.24 0.01 -0.11 -0.26 -0.19 0.04 0.05 -0.02 -0.03 0.02 -0.05 0.18 0.20 -0.17 0.06 -0.04 0.06 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.04 -0.12 -0.19 -0.24 0.26 0.16 0.13 -0.02 0.08 0.06 -0.10 0.00 -0.01 -0.01 -0.09 0.02 0.03 0.11 0.24 -0.02 0.11 0.02 0.03 0.04 0.03 -0.05 0.07 -0.05 -0.02 -0.16 0.04 0.03 0.08 0.03 -0.05 0.02 0.07 -0.04 0.07 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.03 0.02 0.04 -0.20 -0.11 -0.12 0.02 -0.03 -0.07 0.04 0.01 0.00 -0.02 0.02 -0.06 -0.01 0.02 -0.05 0.02 -0.19 -0.11 -0.00 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.05 0.17 0.14 0.18 0.01 0.11 -0.06 0.08 -0.06 -0.27 0.01 -0.02 -0.02 0.02 0.02 0.03 0.02 -0.06 -0.19 -0.01 0.02 -0.03 0.11 -0.02 -0.03 0.00 0.01 -0.03 -0.02 0.03 -0.08 -0.01 0.03 -0.07 0.09 -0.37 -0.24 0.03 -0.04 0.11 0.10 0.02 -0.01 -0.06 -0.05 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.13 -0.08 -0.10 0.05 0.09 -0.05 -0.04 -0.02 0.10 0.04 -0.06 -0.07 0.02 0.01 0.00 0.05 -0.08 -0.06 -0.10 0.10 0.27 -0.02 -0.05 0.03 0.04 -0.03 -0.11 -0.09 0.01 0.11 -0.02 0.05 0.08 0.00 -0.07 -0.04 -0.04 0.05 0.06 -0.04 0.00 0.02 -0.03 -0.03 0.01 -0.04 -0.01 0.07 0.14 0.22 -0.11 0.04 0.07 -0.03 -0.06 0.01 -0.04 -0.01 -0.03 0.01 0.00 -0.05 -0.05 0.08 0.00 -0.04 0.07 -0.07 0.01 0.02 0.02 0.00 0.02 -0.04 0.06 0.01 -0.04 -0.01 -0.01 -0.11 -0.04 -0.07 0.07 0.10 -0.08 0.02 0.18 0.36 0.26 -0.21 0.06 0.18 -0.06 0.07 0.42 0.02 0.06 0.14 -0.03 -0.12 0.00 -0.04 -0.02 -0.06 0.01 0.12 -0.13 0.08 -0.03 -0.00 0.01 0.01 0.02 0.00 0.07 -0.07 -0.03 -0.05 0.03 -0.01 0.14 0.04 -0.04 -0.09 -0.03 0.07 -0.08 0.19 0.32 -0.02 -0.05 -0.26 0.05 -0.02 0.01 -0.02 0.01 -0.06 0.02 -0.02 -0.06 0.01 0.02 0.10 -0.01 -0.06 -0.16 0.02 0.06 0.06 -0.02 -0.02 -0.09 -0.01 0.04 0.01 0.01 -0.01 -0.03 0.01 -0.04 -0.11 -0.06 0.00 -0.04 0.01 0.06 0.20 -0.01 -0.06 0.08 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.04 -0.03 -0.00 0.02 0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 0.05 -0.02 0.01 0.08 -0.04 0.10 0.09 -0.05 0.13 -0.01 0.09 0.09 0.01 -0.05 -0.13 0.02 0.15 0.50 0.08 -0.03 0.01 -0.23 -0.14 0.19 0.14 0.00 0.28 -0.02 -0.02 -0.03 0.03 0.01 -0.02 0.02 -0.09 -0.07 -0.02 0.02 0.02 0.03 0.03 0.01 -0.03 -0.04 -0.00 -0.01 0.01 0.03 0.04 -0.05 -0.02 0.21 0.04 0.03 -0.07 -0.09 -0.02 0.04 0.01 -0.17 -0.05 0.04 -0.04 -0.01 0.05 -0.04 -0.04 0.02 -0.12 -0.03 0.05 0.27 0.01 0.06 -0.06 -0.02 -0.02 -0.04 0.05 0.03 0.06 -0.05 0.01 0.09 -0.00 0.06 -0.01 -0.03 0.04 0.03 0.04 0.00 0.02 -0.01 -0.05 0.07 0.04 0.02 0.01 -0.08 -0.15 0.15 -0.01 0.09 -0.12 -0.08 0.02 -0.11 -0.04 -0.02 0.06 -0.03 -0.03 -0.06 0.03 0.01 -0.06 0.05 -0.08 0.07 0.02 0.06 -0.07 -0.05 0.18 -0.03 0.02 0.06 -0.10 0.01 0.12 0.02 0.06 0.00 0.10 0.07 0.04 0.06 -0.12 -0.12 0.07 -0.23 -0.27 0.21 0.10 -0.16 0.31 0.00 0.15 -0.15 -0.15 0.03 -0.14 -0.07 -0.02 0.10 0.11 -0.18 0.22 0.11 -0.04 -0.05 -0.00 0.16 0.06 0.03 -0.02 0.01 0.01 -0.03 -0.01 -0.02 0.03 -0.03 -0.22 -0.15 -0.01 -0.04 0.03 0.00 -0.08 0.04 0.09 -0.01 0.02 -0.01 -0.03 0.02 0.02 -0.05 -0.02 -0.05 0.03 0.12 -0.05 0.07 -0.07 0.04 -0.03 0.03 -0.02 -0.16 -0.03 -0.00 0.03 0.02 0.02 -0.02 -0.05 -0.03 0.09 -0.07 0.05 -0.03 -0.01 0.04 0.11 -0.07 -0.02 0.19 0.10 -0.04 -0.06 -0.03 0.00 -0.01 -0.07 -0.03 -0.04 -0.02 0.04 -0.00 -0.06 -0.02 -0.08 0.02 0.03 -0.08 -0.05 -0.00 0.03 0.04 -0.05 0.13 0.30 0.10 0.09 0.17 -0.26 0.06 0.11 -0.02 0.09 -0.07 0.08 0.18 -0.08 -0.10 0.35 0.16 -0.18 0.21 0.04 -0.05 0.06 0.29 0.04 -0.08 -0.09 -0.01 -0.04 -0.08 -0.03 -0.05 -0.04 0.06 -0.08 -0.04 -0.01 0.20 -0.06 -0.08 -0.00 0.16 0.07 -0.01 0.01 -0.00 0.00 0.01 0.00 0.03 -0.02 0.04 0.16 0.08 0.01 0.02 -0.00 -0.01 0.08 -0.01 -0.07 0.00 -0.01 0.00 0.04 0.02 -0.01 -0.01 -0.03 0.05 -0.05 -0.10 0.04 -0.03 0.10 -0.03 -0.00 -0.03 0.02 0.11 -0.01 0.01 0.01 0.01 -0.01 -0.05 -0.01 0.03 -0.02 0.11 -0.06 0.02 0.01 -0.02 -0.05 0.09 0.01 -0.13 -0.07 0.02 -0.18 -0.00 0.02 -0.07 -0.11 -0.01 0.03 0.02 -0.03 -0.03 -0.16 -0.04 -0.18 0.00 0.02 -0.19 -0.15 -0.00 -0.03 -0.03 0.03 -0.14 -0.25 -0.09 -0.09 -0.14 0.23 -0.01 -0.04 0.03 -0.02 0.09 -0.11 -0.12 0.10 0.07 -0.30 -0.12 0.14 -0.14 -0.04 0.02 -0.02 -0.25 -0.06 -0.21 -0.07 -0.00 -0.18 -0.13 -0.00 0.04 0.04 -0.04 -0.20 -0.14 0.02 0.02 -0.01 -0.01 0.00 0.02 0.01 -0.02 0.00 0.00 -0.01 -0.00 0.01 0.17 0.14 -0.02 0.10 0.34 -0.08 0.04 0.02 0.01 -0.03 -0.13 0.04 0.01 -0.00 -0.00 -0.01 -0.06 0.01 -0.05 0.05 -0.06 0.13 0.12 -0.06 -0.01 -0.11 0.06 0.04 0.11 -0.03 -0.06 0.05 -0.04 -0.10 -0.19 0.05 -0.01 -0.01 -0.01 -0.11 -0.14 0.05 0.00 -0.02 -0.01 -0.13 -0.21 0.03 0.02 -0.07 0.06 -0.02 -0.01 0.00 -0.00 -0.03 0.02 -0.01 -0.04 0.00 -0.00 -0.03 0.01 -0.03 -0.00 0.01 -0.03 -0.01 -0.01 0.03 0.04 -0.01 0.25 0.32 0.11 0.20 0.16 -0.30 -0.10 -0.21 0.06 -0.16 -0.08 0.06 -0.15 -0.22 0.00 0.07 -0.03 -0.04 0.03 -0.13 0.05 -0.01 0.02 0.12 -0.03 -0.02 -0.01 -0.00 -0.03 0.03 -0.02 -0.05 0.01 -0.04 -0.01 -0.03 0.08 -0.05 -0.04 0.03 -0.10 -0.05 0.17 -0.12 0.01 -0.07 0.00 -0.06 0.01 -0.14 0.04 0.13 0.06 -0.00 -0.10 -0.03 -0.03 -0.02 0.06 0.00 -0.08 0.07 0.01 -0.08 -0.03 -0.02 0.02 -0.04 -0.01 -0.04 0.22 -0.00 -0.07 -0.05 0.02 -0.04 -0.14 0.02 0.10 0.02 0.01 -0.00 0.09 -0.01 -0.05 0.07 0.03 -0.01 -0.04 0.02 -0.07 0.08 0.07 0.03 0.03 -0.04 -0.05 0.04 0.02 -0.14 0.03 0.06 0.01 0.15 0.08 -0.09 0.07 0.08 0.06 0.10 0.04 -0.10 -0.03 0.03 -0.05 0.08 0.03 0.01 0.00 -0.08 0.09 0.42 0.17 -0.04 0.32 -0.25 0.01 0.11 0.00 0.03 -0.09 0.06 0.10 0.03 -0.06 0.04 0.08 -0.07 -0.06 -0.01 0.03 -0.07 0.14 0.10 -0.13 0.04 0.07 0.01 0.15 0.09 -0.10 0.06 0.09 -0.14 0.19 0.07 -0.13 0.09 0.07 -0.05 0.16 0.08 0.17 -0.12 0.00 -0.08 0.03 -0.07 0.01 -0.04 0.02 0.12 0.06 -0.01 -0.03 -0.03 -0.06 0.02 0.01 0.04 -0.09 0.07 0.02 -0.01 -0.02 -0.04 0.00 -0.02 0.01 -0.10 0.09 0.07 -0.02 -0.00 -0.02 -0.01 -0.06 -0.01 0.06 0.00 0.03 -0.00 0.00 -0.00 0.07 -0.10 -0.08 -0.02 0.01 0.03 -0.07 0.08 0.07 -0.01 0.01 -0.03 -0.03 0.01 -0.00 0.25 -0.06 -0.07 -0.01 -0.27 -0.08 -0.07 0.11 0.05 -0.09 -0.19 -0.03 0.20 0.04 -0.02 0.09 -0.13 -0.09 -0.02 -0.04 -0.05 -0.13 0.11 0.06 -0.15 0.13 0.06 -0.01 -0.02 -0.00 -0.01 0.02 0.08 -0.01 -0.00 -0.05 -0.02 -0.00 0.02 -0.05 0.03 0.01 -0.02 -0.01 -0.01 0.25 -0.08 -0.06 0.01 -0.27 -0.06 -0.07 0.13 0.05 0.22 -0.29 -0.25 0.03 -0.02 -0.01 0.01 -0.04 -0.02 0.11 -0.07 -0.00 -0.06 0.04 -0.05 0.04 0.17 -0.02 -0.07 -0.06 -0.01 0.07 0.03 -0.07 0.02 -0.07 0.08 -0.06 0.04 0.02 0.10 0.03 -0.02 -0.03 0.02 0.02 -0.14 -0.10 0.13 0.11 0.04 -0.02 0.03 0.13 -0.07 -0.07 -0.04 0.03 -0.03 -0.13 0.04 -0.02 0.02 0.04 0.00 0.04 0.02 -0.05 0.04 0.05 -0.06 -0.09 0.01 0.10 -0.04 -0.04 -0.05 0.03 -0.00 -0.01 0.08 0.01 -0.02 0.11 0.01 0.02 0.05 -0.01 -0.03 0.00 -0.02 0.00 0.03 0.03 -0.06 -0.08 0.01 -0.36 -0.30 -0.09 -0.20 -0.16 0.40 -0.04 -0.17 0.02 -0.06 0.14 0.02 -0.15 -0.12 -0.03 -0.01 -0.10 0.10 0.12 0.04 -0.05 0.11 -0.18 -0.16 -0.04 0.06 -0.01 -0.02 0.08 -0.01 0.01 0.16 -0.01 -0.01 0.05 0.11 0.02 0.02 0.00 -0.03 -0.02 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.00 -0.11 -0.00 -0.03 -0.03 -0.06 0.06 0.03 0.00 -0.02 0.05 -0.10 -0.17 -0.01 0.01 0.00 0.03 0.04 0.09 -0.01 0.00 -0.01 0.07 0.10 -0.03 0.05 0.12 0.25 -0.01 0.00 -0.03 0.02 -0.05 -0.09 -0.00 -0.03 0.11 -0.06 0.07 0.08 0.01 -0.00 -0.12 -0.00 0.01 0.01 -0.03 -0.02 0.01 0.01 -0.05 0.02 0.02 0.09 0.03 -0.09 0.02 0.02 -0.02 0.00 0.01 -0.03 -0.06 -0.03 0.08 0.02 -0.03 0.05 -0.05 -0.03 0.01 0.02 -0.02 0.15 0.23 0.08 0.12 0.13 -0.19 -0.03 -0.00 0.28 -0.02 -0.06 -0.43 -0.08 -0.02 0.04 -0.25 -0.04 -0.04 0.27 -0.17 -0.10 -0.05 -0.14 -0.11 0.05 0.18 0.03 -0.18 0.01 0.00 -0.02 0.01 0.01 0.10 -0.11 -0.04 0.03 0.02 -0.00 -0.03 -0.02 -0.00 -0.02 0.02 0.00 0.05 -0.01 -0.00 0.29 0.01 0.11 -0.02 0.05 0.01 -0.10 -0.03 -0.01 -0.04 0.02 -0.06 0.01 -0.00 -0.01 -0.07 -0.02 0.07 -0.02 -0.03 -0.10 -0.16 -0.13 0.03 -0.04 -0.05 0.11 -0.01 -0.08 -0.04 -0.00 0.01 -0.09 0.00 0.07 0.01 -0.09 0.09 0.02 -0.00 -0.10 -0.01 -0.03 -0.04 0.02 0.05 -0.00 -0.01 0.04 0.13 -0.09 0.02 0.09 0.04 -0.10 0.02 0.06 0.04 0.02 -0.02 -0.03 -0.06 0.01 0.09 0.00 0.01 0.06 -0.03 -0.06 -0.04 -0.06 0.03 -0.23 -0.24 -0.07 -0.20 -0.14 0.14 0.02 0.13 0.03 0.02 -0.18 -0.12 0.15 0.00 -0.04 0.15 0.15 -0.12 0.17 0.17 -0.14 -0.17 0.25 -0.16 0.06 0.21 0.05 -0.18 0.01 0.06 0.06 0.05 -0.03 0.08 -0.06 -0.15 -0.03 -0.03 0.00 0.04 0.03 0.00 0.01 -0.00 -0.00 0.01 0.02 -0.01 0.05 -0.03 0.01 -0.04 0.13 -0.03 -0.01 -0.05 -0.06 -0.01 -0.07 -0.17 -0.01 0.02 -0.00 -0.04 -0.01 0.03 -0.06 0.00 0.18 -0.06 -0.05 0.00 -0.02 0.07 0.19 -0.02 -0.00 0.07 -0.12 0.00 -0.00 0.06 0.02 0.06 0.11 -0.18 0.01 0.05 -0.01 -0.08 -0.04 -0.04 0.04 0.06 0.01 -0.01 -0.03 0.08 -0.04 0.01 -0.15 -0.10 0.15 -0.02 -0.07 0.01 0.04 -0.01 0.03 0.14 -0.04 -0.10 -0.01 -0.03 -0.02 0.08 0.10 -0.04 -0.05 0.02 -0.09 -0.03 -0.01 -0.06 -0.04 -0.00 0.06 0.12 0.23 0.07 -0.11 -0.26 0.04 0.02 0.04 -0.11 0.10 -0.11 0.19 0.02 -0.14 -0.17 0.10 -0.15 -0.05 -0.26 -0.14 0.32 -0.00 -0.07 0.04 0.09 -0.03 -0.04 0.10 0.29 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.05 -0.08 0.05 0.04 0.01 0.01 0.01 0.01 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.03 -0.04 -0.03 0.02 -0.00 0.01 0.01 -0.02 -0.01 0.02 -0.05 -0.02 -0.02 0.01 0.01 0.04 -0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.17 0.25 -0.14 0.00 -0.01 0.00 0.02 0.01 -0.03 0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.09 -0.11 0.08 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.14 0.21 -0.13 -0.13 -0.40 -0.26 -0.26 -0.02 0.34 -0.00 0.01 0.04 -0.00 -0.02 -0.05 0.00 -0.01 -0.00 -0.01 -0.01 0.03 0.08 0.07 -0.06 -0.04 -0.03 -0.12 0.00 -0.02 -0.02 0.04 0.00 -0.00 -0.28 -0.38 0.25 0.00 0.01 0.03 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.01 -0.03 -0.00 -0.00 0.02 -0.02 -0.00 -0.02 0.01 0.00 0.01 0.02 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.04 0.06 -0.12 0.02 -0.05 0.13 -0.00 -0.00 0.00 -0.10 0.14 -0.37 0.11 -0.15 0.37 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.03 0.00 0.02 0.03 0.00 0.00 0.02 -0.02 -0.02 0.02 0.02 0.01 -0.02 0.00 -0.00 -0.02 0.00 0.01 -0.04 0.00 0.01 0.01 -0.01 0.02 -0.13 0.24 -0.49 0.11 -0.20 0.50 -0.01 -0.00 0.00 0.01 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.03 -0.00 -0.10 0.05 -0.01 -0.00 -0.01 0.02 -0.14 0.06 -0.04 0.21 -0.14 -0.01 -0.01 -0.05 0.06 -0.04 0.01 0.02 -0.02 -0.08 0.08 0.07 0.04 -0.06 0.19 -0.08 0.13 -0.16 -0.02 -0.06 0.15 -0.02 -0.05 -0.13 0.03 -0.06 0.18 -0.07 -0.03 0.02 0.04 0.09 0.06 0.00 -0.04 0.07 0.02 -0.01 0.13 0.05 0.06 -0.22 0.13 -0.02 -0.02 0.06 0.03 -0.04 0.01 -0.02 -0.04 0.01 0.01 -0.01 -0.05 -0.01 -0.02 0.04 -0.07 -0.01 -0.05 0.01 0.01 0.04 -0.03 0.18 -0.12 0.10 0.19 -0.07 0.13 0.21 -0.05 -0.19 0.15 -0.14 -0.07 0.07 0.04 0.06 -0.05 0.16 -0.06 -0.29 0.15 0.02 -0.23 0.23 0.07 -0.02 0.07 0.03 -0.14 0.03 -0.09 -0.07 -0.00 0.05 0.02 -0.10 0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 -0.03 0.04 -0.00 0.04 -0.03 0.01 0.01 -0.01 -0.10 -0.01 0.05 0.04 -0.01 0.01 -0.00 -0.03 0.08 0.19 0.02 0.02 0.03 -0.03 0.01 -0.05 0.01 -0.05 0.02 0.01 0.02 -0.03 0.06 0.02 0.04 -0.04 -0.02 -0.21 0.03 -0.01 0.02 -0.04 -0.12 -0.13 -0.01 -0.00 0.01 -0.03 0.04 0.24 0.05 -0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.00 0.01 -0.03 -0.02 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.00 -0.01 -0.06 0.03 -0.05 -0.04 0.01 -0.04 -0.00 -0.13 -0.58 -0.07 -0.20 -0.48 0.05 0.07 0.31 0.14 0.00 0.00 0.03 0.03 0.02 0.01 0.06 0.03 -0.02 -0.03 -0.03 0.03 -0.02 -0.00 -0.00 0.03 0.01 -0.02 -0.02 0.05 -0.02 -0.00 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.03 0.02 -0.00 -0.07 0.05 -0.04 0.01 -0.07 0.03 0.10 -0.01 -0.00 -0.02 0.10 -0.12 -0.00 0.02 -0.00 -0.03 -0.05 -0.06 0.16 0.13 0.04 0.07 -0.07 0.08 -0.03 -0.15 0.11 0.12 0.09 -0.00 0.15 0.10 -0.04 -0.15 0.19 0.05 0.14 0.04 0.07 -0.14 -0.19 0.11 0.02 -0.02 0.01 -0.04 -0.02 -0.11 0.07 0.00 -0.03 -0.04 0.03 0.01 0.05 -0.06 -0.03 -0.01 0.00 0.00 -0.02 -0.03 -0.10 -0.07 0.02 0.01 -0.10 -0.09 0.03 -0.01 -0.01 0.01 -0.06 -0.17 -0.03 0.07 -0.12 0.21 -0.18 0.21 0.25 -0.12 -0.18 0.21 0.22 0.01 -0.14 0.17 0.03 -0.07 0.18 0.04 -0.08 -0.13 0.12 -0.09 -0.10 -0.05 -0.06 -0.03 -0.08 -0.02 -0.03 0.00 0.02 -0.08 -0.12 0.13 0.00 0.00 0.01 -0.00 0.01 0.02 -0.02 0.01 -0.00 0.03 -0.02 -0.01 -0.05 0.02 0.01 0.07 0.05 0.02 -0.07 0.06 0.05 -0.02 0.02 0.07 0.03 -0.02 0.00 -0.03 0.04 0.00 0.01 -0.11 -0.11 -0.07 0.05 -0.01 -0.00 -0.02 -0.07 0.01 -0.02 -0.09 0.01 -0.09 -0.08 -0.01 0.01 0.01 0.04 -0.15 0.36 0.02 0.01 0.04 -0.03 0.01 -0.00 0.02 -0.02 -0.02 0.00 0.00 -0.00 0.01 0.00 0.02 -0.02 0.01 0.03 0.02 -0.02 -0.01 -0.07 0.08 -0.23 -0.01 0.09 -0.24 0.08 -0.06 0.13 0.02 -0.00 0.01 -0.04 0.06 0.01 -0.06 0.05 -0.03 0.01 0.02 -0.04 0.02 0.04 0.11 0.02 -0.03 -0.08 0.06 -0.00 0.01 -0.07 0.03 0.03 0.03 0.02 0.04 -0.00 0.12 -0.13 -0.07 0.08 -0.13 0.04 -0.04 -0.04 0.22 -0.27 0.60 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.01 0.05 -0.02 0.03 -0.04 0.01 -0.01 0.02 -0.00 0.01 -0.03 0.01 0.19 0.28 -0.16 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.04 -0.01 0.00 -0.01 0.05 -0.00 0.03 -0.02 0.02 0.04 -0.04 0.01 -0.00 0.00 -0.01 0.02 -0.02 -0.00 0.06 0.10 -0.06 0.04 -0.03 0.01 -0.07 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.13 -0.18 0.11 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.17 -0.25 0.15 0.00 -0.03 -0.06 -0.05 0.05 0.01 0.05 -0.02 0.01 0.04 -0.04 0.00 0.01 -0.03 0.01 -0.03 0.05 -0.02 -0.07 0.05 -0.00 -0.09 0.06 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.39 -0.58 0.33 -0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.03 0.03 -0.00 0.04 -0.21 0.10 -0.14 0.16 -0.06 0.06 -0.08 0.00 -0.04 0.09 0.01 0.04 0.09 -0.05 0.04 0.03 0.01 0.02 -0.01 -0.04 0.10 -0.05 0.05 0.16 0.05 -0.02 0.05 -0.19 0.03 -0.16 0.05 -0.07 -0.13 0.10 -0.06 0.00 -0.01 0.04 -0.06 0.08 -0.02 0.06 0.02 -0.02 -0.12 0.10 -0.00 0.25 -0.15 0.03 0.00 0.00 0.01 -0.01 0.01 0.00 -0.05 -0.05 0.04 -0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.01 0.01 -0.06 -0.07 0.03 0.11 -0.10 0.04 0.08 -0.04 0.08 -0.14 0.03 -0.13 -0.14 0.18 -0.08 -0.09 0.11 -0.01 0.08 -0.19 0.09 0.24 -0.17 0.04 0.35 -0.28 -0.02 0.00 0.02 -0.00 -0.03 0.02 -0.02 -0.14 -0.15 0.13 0.03 -0.03 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.11 -0.07 0.02 0.12 0.11 0.32 0.02 0.01 -0.02 0.01 -0.01 0.02 -0.03 0.02 0.06 0.01 -0.00 0.00 -0.25 0.05 -0.21 0.00 -0.00 0.02 -0.01 -0.02 -0.04 0.08 -0.17 -0.24 -0.01 -0.00 -0.03 -0.03 0.03 0.04 0.02 -0.02 -0.04 0.00 0.01 0.01 -0.01 -0.02 0.03 -0.00 0.01 0.02 0.01 -0.12 -0.11 -0.00 0.01 -0.03 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.24 0.10 -0.12 -0.01 0.01 -0.03 0.00 0.01 -0.03 0.02 -0.00 0.01 -0.21 0.00 -0.23 0.18 -0.17 -0.19 0.17 -0.23 -0.24 -0.00 0.01 0.04 0.01 0.03 0.09 -0.01 0.01 -0.03 0.01 -0.01 0.00 -0.04 -0.01 0.02 0.02 -0.01 0.03 0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.30 0.28 0.02 0.03 -0.03 0.07 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 0.03 0.03 0.01 0.02 0.03 -0.00 -0.04 0.01 -0.00 -0.00 -0.00 -0.01 -0.03 0.05 0.01 0.01 -0.04 0.03 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.04 -0.01 -0.03 -0.01 -0.06 -0.04 -0.03 0.02 0.00 0.03 -0.09 0.18 0.03 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.03 -0.00 0.01 0.01 -0.01 -0.03 0.03 -0.11 -0.03 0.05 -0.10 -0.00 -0.00 -0.01 0.04 -0.05 0.13 0.04 -0.07 0.13 -0.02 0.05 -0.10 -0.00 -0.00 -0.01 -0.04 -0.03 -0.03 0.01 -0.03 0.06 -0.01 0.07 -0.01 0.02 0.01 0.03 0.04 -0.03 -0.01 0.04 0.00 -0.00 -0.02 0.02 0.00 0.00 0.02 0.00 -0.12 0.20 -0.49 -0.13 0.21 -0.49 0.01 0.01 -0.01 -0.10 0.18 -0.43 -0.04 0.01 0.01 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.08 -0.02 0.05 -0.04 -0.12 0.09 -0.06 0.04 -0.08 -0.07 0.09 0.04 -0.11 -0.07 0.01 0.02 -0.04 -0.04 -0.05 0.05 -0.10 0.22 0.11 -0.02 -0.18 0.11 -0.01 0.03 0.11 0.03 0.15 -0.13 -0.08 -0.03 0.13 0.14 -0.01 -0.15 0.01 0.23 0.18 0.02 0.15 0.08 -0.06 -0.13 0.03 -0.06 0.03 -0.21 0.09 -0.02 0.04 -0.01 -0.03 0.14 0.07 0.12 -0.05 -0.05 -0.03 -0.02 -0.08 0.07 -0.09 -0.06 -0.05 0.08 0.05 -0.14 -0.12 -0.01 -0.01 0.00 -0.01 -0.24 0.04 -0.07 -0.18 0.06 0.10 0.04 0.00 0.02 0.07 0.17 -0.14 -0.17 -0.23 0.13 -0.12 0.04 -0.01 0.03 -0.01 -0.03 -0.00 -0.00 -0.04 -0.10 0.01 0.01 -0.06 -0.08 -0.02 0.02 -0.08 -0.17 -0.14 -0.13 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.04 -0.04 -0.02 0.08 0.04 -0.02 -0.10 -0.04 0.01 -0.11 -0.10 0.05 0.17 0.01 0.08 -0.01 0.05 0.09 0.11 -0.18 -0.05 0.02 0.10 -0.05 -0.09 0.00 -0.09 -0.01 -0.02 0.05 -0.07 0.03 0.03 0.01 0.09 -0.06 0.13 -0.05 0.02 0.11 -0.01 0.13 -0.14 0.01 -0.02 -0.06 0.04 -0.06 -0.06 0.19 -0.01 0.00 -0.03 0.03 -0.00 0.04 -0.02 0.05 -0.02 -0.05 -0.06 0.03 -0.04 0.03 -0.02 0.01 -0.02 0.02 0.04 -0.06 -0.01 -0.02 0.00 0.04 0.07 0.12 0.13 0.08 -0.11 0.11 -0.31 0.07 -0.32 -0.11 -0.09 -0.09 -0.10 -0.12 0.14 -0.18 -0.08 -0.03 0.01 0.06 -0.08 0.00 0.02 -0.08 0.00 -0.10 0.09 -0.31 -0.06 0.08 -0.32 -0.07 -0.09 -0.06 -0.09 0.03 -0.10 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.02 0.05 0.07 -0.02 0.09 0.05 0.04 -0.05 -0.12 -0.02 -0.00 0.09 0.06 0.03 -0.01 0.02 -0.13 -0.19 0.04 -0.14 -0.25 -0.06 -0.07 -0.09 0.01 0.06 0.17 -0.01 0.00 0.19 0.04 -0.05 -0.26 -0.09 0.07 0.43 0.03 0.04 -0.08 -0.06 -0.07 0.06 -0.08 -0.06 -0.07 0.04 0.02 0.02 -0.01 0.14 0.03 0.01 0.00 0.03 -0.00 -0.04 -0.02 -0.05 0.03 0.01 0.08 -0.06 -0.00 -0.02 0.02 0.02 0.03 -0.04 -0.02 0.05 0.04 -0.01 -0.01 -0.06 -0.12 0.06 0.10 0.22 0.01 0.12 0.06 -0.01 0.00 0.05 -0.04 -0.14 -0.13 0.06 0.18 0.13 -0.14 0.03 -0.06 0.24 -0.10 -0.08 -0.11 -0.01 -0.09 -0.01 0.07 -0.15 -0.05 0.09 -0.10 0.03 -0.06 0.06 0.05 0.05 -0.04 0.01 0.00 -0.00 -0.00 0.01 0.01 0.03 -0.02 -0.00 0.07 -0.09 -0.07 -0.03 0.02 0.02 0.06 -0.00 -0.08 0.04 0.04 0.04 -0.05 -0.01 -0.07 -0.05 0.22 0.33 -0.03 0.02 -0.05 -0.01 -0.09 -0.08 0.13 -0.14 -0.10 -0.00 0.01 0.04 0.05 -0.02 -0.09 -0.06 0.02 0.29 -0.04 0.04 -0.05 -0.06 -0.03 -0.00 0.02 -0.02 -0.02 -0.09 -0.04 -0.14 0.02 -0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.03 -0.00 -0.04 0.03 0.03 -0.22 0.09 -0.10 -0.01 0.01 0.00 0.02 -0.04 -0.03 0.05 0.01 -0.01 0.00 0.13 0.23 0.13 -0.21 -0.14 0.23 -0.25 -0.02 -0.05 0.18 0.19 0.03 0.00 0.07 0.07 0.06 0.24 -0.02 0.02 -0.03 0.07 -0.01 -0.03 -0.05 0.01 -0.03 0.01 0.03 0.00 -0.03 0.03 0.03 -0.13 0.00 -0.26 0.05 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.01 0.00 0.04 0.06 -0.03 -0.02 -0.04 -0.02 -0.06 -0.01 0.10 -0.05 -0.15 0.01 -0.02 -0.02 0.01 0.08 0.36 -0.03 0.04 0.05 -0.05 0.04 0.02 -0.01 -0.07 -0.17 0.03 -0.07 -0.21 -0.03 0.06 0.11 0.04 -0.00 0.04 0.02 0.01 -0.00 -0.05 0.02 0.07 -0.02 0.04 -0.02 -0.02 0.03 -0.14 0.02 -0.04 -0.02 0.02 -0.00 -0.01 0.01 -0.02 -0.02 -0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.03 0.01 -0.02 0.01 0.01 -0.00 -0.00 -0.01 0.07 0.14 0.13 -0.07 0.12 -0.16 -0.03 0.02 0.47 -0.01 0.08 0.37 -0.06 0.15 0.28 0.17 -0.05 0.06 -0.18 0.06 0.08 0.11 -0.01 0.08 -0.00 -0.03 -0.03 0.02 -0.03 -0.00 -0.02 -0.08 -0.02 -0.02 0.01 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.08 0.03 -0.04 0.04 -0.03 -0.06 0.01 -0.03 -0.06 -0.05 -0.02 -0.03 -0.01 -0.04 -0.07 -0.02 0.01 -0.01 -0.03 0.03 0.08 0.07 -0.03 -0.24 0.01 -0.09 -0.18 0.01 0.02 -0.03 -0.11 0.08 0.25 -0.02 0.09 0.22 0.00 -0.03 -0.03 0.06 0.01 0.09 0.04 0.03 -0.02 0.14 -0.05 0.13 -0.00 -0.04 -0.03 0.01 0.00 -0.00 -0.04 0.03 0.03 0.04 0.02 0.01 0.11 0.02 0.16 0.06 -0.03 -0.04 -0.00 -0.02 -0.02 -0.01 -0.05 -0.03 0.02 -0.04 -0.05 0.02 -0.08 -0.17 -0.04 -0.08 -0.13 -0.02 0.08 0.30 0.03 0.10 0.15 -0.07 0.05 0.33 -0.01 -0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.10 0.14 -0.22 -0.10 0.11 -0.22 0.05 0.21 0.30 -0.02 -0.03 -0.02 -0.04 0.02 0.02 -0.01 0.06 0.03 0.00 -0.00 -0.00 0.08 -0.03 0.06 0.01 -0.04 -0.08 -0.01 0.02 -0.01 0.12 -0.07 -0.16 0.04 -0.00 -0.03 0.04 -0.07 -0.05 0.01 0.02 0.07 0.04 -0.06 -0.12 -0.07 0.16 0.24 -0.01 -0.04 -0.01 -0.02 0.12 0.30 -0.06 -0.02 0.05 0.01 0.02 -0.01 -0.05 -0.00 0.01 -0.04 -0.04 0.01 -0.18 0.08 -0.11 -0.00 0.04 -0.04 0.00 -0.00 -0.01 -0.14 -0.03 0.02 0.02 0.13 0.05 -0.08 -0.03 -0.18 0.16 -0.05 -0.07 0.02 -0.20 -0.09 0.11 -0.09 -0.07 -0.01 0.02 0.02 -0.18 0.14 0.17 -0.07 0.16 0.24 -0.01 0.02 0.13 -0.02 -0.04 0.10 0.04 0.09 0.13 0.04 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.02 0.00 -0.08 0.07 0.08 -0.05 0.12 0.06 -0.04 -0.28 -0.31 0.04 -0.01 0.00 -0.09 0.04 0.04 -0.02 0.08 0.04 -0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.05 0.06 -0.01 0.01 0.02 -0.08 0.04 0.10 0.01 -0.00 0.01 -0.02 0.03 0.02 0.00 -0.02 -0.01 -0.03 0.04 0.18 0.01 -0.07 -0.14 -0.00 -0.00 -0.01 0.05 -0.07 -0.24 0.01 -0.02 -0.08 0.02 -0.00 0.04 0.00 0.05 -0.02 -0.01 0.02 0.01 0.09 -0.03 0.05 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.23 -0.03 0.03 0.13 0.20 0.02 0.04 0.01 0.10 0.35 -0.10 -0.12 0.00 -0.32 -0.12 0.12 -0.19 -0.11 0.01 -0.01 -0.01 0.10 -0.05 -0.08 0.01 -0.07 -0.17 0.03 -0.08 -0.15 -0.01 -0.03 -0.09 -0.02 -0.04 -0.23 0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 -0.14 -0.04 0.24 0.06 0.09 0.26 0.03 0.14 0.16 -0.03 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.01 0.01 -0.00 0.03 0.09 -0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.01 0.05 0.01 -0.00 -0.01 0.01 -0.02 -0.08 0.01 -0.03 -0.10 0.00 0.00 -0.00 0.00 -0.02 -0.07 0.00 0.00 -0.00 0.00 -0.01 -0.05 -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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.02 -0.05 0.12 0.42 0.02 0.10 0.34 -0.03 0.21 0.75 -0.08 0.02 -0.03 0.11 -0.05 -0.04 -0.05 -0.02 -0.05 0.00 -0.01 0.02 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 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.06 0.03 0.01 -0.01 -0.06 0.02 -0.03 -0.10 -0.02 -0.08 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.04 0.01 -0.08 0.11 -0.01 0.06 -0.07 0.14 0.03 0.07 -0.03 -0.15 -0.03 -0.05 0.16 0.15 -0.02 -0.09 0.02 -0.01 -0.01 -0.03 0.02 0.11 0.07 -0.02 0.02 0.01 -0.03 0.01 -0.13 0.04 -0.01 0.02 -0.00 0.00 -0.06 0.02 0.02 -0.01 0.04 0.01 0.06 -0.07 0.01 0.02 -0.03 -0.01 -0.05 -0.04 0.02 0.00 0.01 -0.00 0.01 0.01 0.23 0.15 0.34 0.11 0.05 -0.20 -0.06 0.12 -0.06 0.05 0.15 -0.08 -0.04 -0.15 0.01 -0.09 0.01 0.01 -0.03 -0.01 0.01 0.07 -0.04 0.02 -0.08 0.05 -0.29 -0.03 0.13 -0.30 -0.26 -0.39 0.15 -0.02 0.05 -0.01 0.01 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.07 0.03 -0.08 -0.02 -0.01 0.04 0.07 0.00 0.11 0.06 -0.00 0.01 0.02 -0.01 0.12 0.03 -0.00 -0.02 0.08 -0.01 0.02 0.07 -0.04 0.05 -0.00 -0.00 -0.03 -0.07 -0.01 0.05 0.14 -0.02 -0.02 -0.02 -0.00 -0.05 -0.04 0.00 -0.03 -0.07 0.02 -0.01 0.00 0.00 -0.00 -0.11 0.02 -0.10 0.05 -0.01 0.00 -0.08 0.00 -0.03 -0.01 0.05 -0.06 -0.09 0.05 -0.04 0.03 -0.00 -0.00 -0.07 -0.05 0.05 0.03 0.01 -0.00 -0.00 -0.00 -0.13 -0.13 -0.22 -0.02 -0.03 0.25 -0.04 -0.07 0.04 -0.07 -0.01 0.03 0.09 -0.09 0.07 -0.14 0.03 0.02 -0.15 0.03 0.01 -0.06 0.01 0.00 -0.05 0.02 -0.21 -0.06 0.11 -0.22 0.35 0.51 -0.30 0.01 0.08 -0.05 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.05 -0.02 0.04 -0.01 0.01 -0.02 -0.06 -0.01 -0.09 -0.05 0.01 0.02 0.02 -0.02 -0.09 -0.05 0.01 -0.03 0.00 0.00 0.04 0.01 0.06 -0.04 0.01 0.00 -0.04 0.02 -0.01 0.03 -0.01 -0.00 0.02 0.00 -0.00 0.02 0.01 -0.00 0.04 0.06 -0.02 0.02 0.03 -0.03 -0.00 0.06 -0.01 0.08 -0.03 0.00 0.01 0.01 0.02 0.03 -0.01 0.00 -0.10 -0.12 0.05 0.02 -0.00 -0.02 -0.01 0.02 -0.00 -0.01 -0.02 0.02 -0.00 0.01 0.01 0.06 -0.06 0.03 -0.03 0.06 0.06 0.04 0.05 -0.00 0.06 0.03 -0.03 -0.11 0.05 -0.01 0.11 -0.03 -0.00 0.09 -0.02 -0.00 0.05 -0.01 -0.00 -0.02 0.04 -0.06 0.00 0.02 -0.06 0.45 0.66 -0.43 -0.05 0.03 -0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.02 -0.00 -0.00 0.02 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.03 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.03 -0.01 -0.02 0.01 0.01 -0.02 0.06 0.02 -0.03 0.06 -0.04 0.07 -0.16 -0.00 0.00 0.00 0.02 -0.00 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.03 -0.05 0.10 0.03 -0.04 0.10 0.06 0.09 -0.06 0.22 -0.34 0.86 0.00 -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 -0.01 -0.01 -0.02 -0.04 0.00 0.02 0.03 -0.01 0.00 0.00 -0.00 0.03 -0.01 0.00 0.01 0.00 -0.04 -0.01 -0.02 0.02 0.03 0.01 -0.01 -0.03 0.01 0.00 0.01 0.03 0.01 -0.04 0.02 -0.01 0.02 -0.04 0.11 0.02 0.00 -0.00 0.02 0.02 -0.01 0.00 -0.05 0.02 -0.03 0.02 -0.00 -0.03 0.04 -0.11 -0.03 0.04 -0.10 -0.02 -0.02 0.01 -0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 0.05 -0.00 0.00 0.00 0.09 0.05 0.11 -0.01 0.03 -0.11 -0.04 0.02 -0.02 -0.01 0.05 -0.01 0.05 -0.05 0.01 -0.09 0.01 0.01 -0.05 -0.00 0.01 0.02 -0.02 0.01 0.15 -0.24 0.57 0.15 -0.22 0.53 0.08 0.12 -0.07 -0.06 0.11 -0.28 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 0.02 0.00 -0.00 0.02 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.01 0.00 -0.03 0.02 -0.12 0.01 -0.04 0.11 0.01 0.01 0.00 -0.03 0.02 -0.02 0.01 -0.04 0.02 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.03 -0.02 -0.00 0.01 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.05 0.01 -0.00 0.04 -0.01 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.17 -0.28 0.63 -0.18 0.25 -0.60 -0.01 -0.03 0.02 0.02 0.01 -0.01 0.02 -0.00 -0.01 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.03 -0.02 -0.00 0.04 0.04 0.02 -0.11 -0.08 0.02 -0.00 -0.01 0.00 -0.11 -0.06 0.02 0.09 0.10 -0.02 -0.01 0.06 -0.06 -0.09 -0.01 0.01 0.06 0.00 0.01 0.13 0.16 -0.02 0.11 -0.07 0.02 -0.03 -0.05 0.05 0.00 0.06 -0.02 -0.04 -0.03 0.03 -0.03 0.07 -0.02 0.10 -0.06 0.01 -0.01 -0.11 -0.02 -0.12 0.04 -0.06 0.03 0.03 -0.01 -0.11 0.03 0.07 0.00 -0.12 -0.06 0.08 0.06 0.01 0.00 -0.01 -0.01 -0.20 -0.12 -0.25 -0.05 -0.02 0.21 0.12 -0.03 0.06 0.06 -0.01 -0.01 -0.30 0.04 0.01 0.23 -0.04 -0.03 0.15 -0.00 -0.02 -0.01 0.03 -0.02 -0.04 -0.06 -0.14 0.06 -0.18 0.50 -0.11 -0.18 0.10 0.06 0.09 -0.06 0.02 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.02 -0.01 0.02 -0.01 -0.04 -0.10 0.04 0.02 0.04 -0.03 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.14 0.02 0.03 -0.15 -0.11 -0.02 0.01 0.00 -0.00 0.20 0.08 0.04 -0.03 -0.03 0.00 -0.06 0.02 0.03 -0.02 0.01 -0.06 0.03 0.03 -0.05 0.02 0.08 -0.03 0.01 -0.04 0.01 -0.01 0.01 0.02 -0.02 -0.07 0.03 -0.08 -0.00 0.04 -0.01 -0.04 0.05 -0.10 0.03 0.03 0.00 -0.09 -0.04 0.06 0.04 -0.01 0.00 -0.00 -0.01 0.20 0.26 0.35 -0.09 0.06 -0.55 -0.04 -0.06 -0.22 0.01 0.14 0.16 0.04 -0.04 0.03 -0.07 0.02 -0.02 0.06 -0.03 -0.02 -0.02 -0.01 -0.01 -0.07 0.04 -0.22 -0.12 0.04 -0.04 0.15 0.21 -0.08 0.08 0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.00 0.01 0.01 -0.00 0.03 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.02 -0.11 0.00 0.00 -0.01 0.01 0.03 0.10 0.00 0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.03 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.03 0.04 0.05 -0.02 0.01 -0.07 -0.07 0.20 0.65 -0.03 -0.17 -0.61 0.01 -0.04 -0.15 0.10 -0.03 0.06 -0.19 0.08 0.05 0.08 0.02 0.08 -0.01 0.01 -0.02 -0.02 0.00 -0.00 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.03 0.07 -0.00 0.00 -0.00 0.02 0.03 0.09 -0.00 -0.00 0.00 0.00 -0.03 -0.12 -0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.01 0.02 0.02 -0.14 -0.43 -0.00 -0.15 -0.52 -0.02 0.18 0.63 0.09 -0.03 0.04 -0.13 0.06 0.04 0.05 0.03 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.01 -0.00 0.00 0.04 0.01 0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.33 -0.17 -0.16 -0.09 0.36 0.17 0.00 -0.00 0.01 0.05 -0.03 -0.03 -0.01 0.06 0.03 -0.28 -0.21 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.02 -0.01 -0.00 -0.06 -0.01 0.00 0.02 0.00 0.01 -0.02 -0.02 -0.01 -0.00 0.04 -0.00 -0.01 0.01 0.01 -0.00 -0.03 0.02 0.00 0.31 -0.25 -0.20 -0.17 0.36 0.21 0.01 0.01 -0.00 -0.29 -0.22 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 -0.07 -0.03 0.01 -0.04 -0.05 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 0.01 0.02 -0.00 -0.01 -0.15 -0.27 -0.01 0.03 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.03 0.06 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.13 -0.08 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.42 0.54 0.43 -0.04 0.05 0.03 -0.03 0.03 -0.03 0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.05 -0.01 0.02 0.08 -0.00 -0.02 0.02 0.03 -0.01 -0.07 0.05 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.05 0.22 0.34 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.01 -0.00 -0.01 0.00 -0.03 0.08 -0.06 0.05 0.07 -0.01 -0.00 0.01 0.01 -0.01 0.12 -0.06 -0.02 0.01 -0.01 0.01 -0.08 0.08 -0.04 -0.04 0.03 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.05 -0.08 0.03 -0.00 -0.00 0.01 -0.00 0.03 -0.01 0.05 0.01 -0.03 -0.02 -0.01 -0.00 -0.02 -0.11 0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 0.05 0.12 0.20 0.18 -0.10 -0.16 0.03 -0.15 0.06 -0.02 0.04 -0.04 -0.25 -0.03 0.03 0.55 -0.02 -0.14 0.14 0.22 -0.06 -0.44 0.32 0.05 0.01 0.00 0.02 0.02 -0.01 0.00 0.01 0.05 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.10 0.06 0.06 0.02 -0.00 0.01 -0.01 -0.01 0.04 -0.08 0.03 -0.01 -0.01 0.00 0.02 0.09 -0.06 0.01 -0.02 0.06 0.02 0.02 -0.01 -0.02 -0.03 0.00 -0.14 0.05 -0.03 -0.00 -0.00 -0.01 0.13 0.09 -0.07 -0.05 -0.03 0.03 -0.02 0.01 0.02 -0.06 -0.09 -0.03 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.21 -0.24 -0.19 0.11 0.24 -0.20 -0.08 0.03 0.13 0.19 0.14 -0.04 -0.02 -0.09 0.52 -0.04 -0.04 -0.13 0.27 -0.00 -0.30 0.27 0.10 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.03 -0.07 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.06 -0.00 0.02 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.04 -0.02 0.02 -0.02 -0.01 -0.00 -0.03 -0.00 -0.03 -0.00 -0.05 -0.11 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.05 0.02 -0.02 -0.01 -0.01 0.00 0.04 0.04 0.05 -0.04 0.03 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.14 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.01 0.01 0.03 0.02 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.01 -0.04 0.03 -0.04 -0.04 -0.06 0.02 0.03 0.04 -0.07 -0.27 0.02 0.02 0.01 -0.17 0.15 -0.27 0.63 -0.17 -0.17 -0.46 0.05 -0.23 0.00 0.02 0.01 0.02 -0.01 -0.01 0.02 -0.00 0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.02 0.01 -0.02 0.00 -0.01 0.20 0.09 0.03 -0.11 -0.13 0.03 0.01 -0.02 -0.02 0.10 -0.05 0.00 -0.06 -0.02 -0.01 -0.12 -0.09 -0.07 0.02 0.03 0.07 -0.05 -0.04 0.00 0.05 0.05 0.00 -0.03 0.05 -0.01 -0.03 -0.03 0.01 0.00 -0.04 -0.02 -0.10 0.14 -0.04 0.00 0.07 -0.01 -0.04 -0.05 -0.06 -0.01 0.02 0.01 0.02 -0.02 -0.01 0.05 0.01 0.09 0.04 -0.01 -0.02 0.00 0.04 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.28 0.17 0.29 -0.26 -0.35 0.01 0.16 -0.07 0.07 -0.05 0.20 0.13 0.09 -0.03 0.30 -0.08 0.08 -0.31 0.21 0.06 0.04 0.10 0.16 0.01 0.04 0.04 0.07 -0.02 -0.02 0.09 0.05 0.05 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 0.05 0.08 0.01 -0.06 -0.12 0.03 -0.06 0.07 0.06 0.08 -0.02 0.02 0.01 -0.01 0.00 -0.15 0.06 0.05 0.07 -0.01 -0.01 -0.02 -0.01 0.01 0.03 0.02 0.00 -0.07 0.02 -0.01 0.02 0.00 -0.00 0.06 -0.03 0.01 0.34 -0.19 0.02 -0.02 0.10 -0.02 -0.05 0.00 0.01 -0.01 -0.00 0.00 0.01 0.02 0.00 -0.07 -0.07 -0.18 -0.03 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.00 0.02 -0.32 0.41 0.14 -0.33 0.25 -0.10 -0.11 -0.09 0.01 0.18 -0.18 0.07 0.13 0.13 -0.04 0.03 0.03 -0.04 0.01 0.04 -0.02 -0.16 0.09 -0.01 -0.03 -0.03 -0.01 0.07 0.03 -0.01 -0.08 -0.01 -0.16 0.07 -0.10 -0.06 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 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 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.02 0.03 0.02 0.02 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 0.10 0.04 -0.01 -0.02 -0.08 -0.03 -0.00 -0.00 -0.01 0.05 -0.01 -0.02 0.01 -0.13 -0.06 -0.08 0.06 0.05 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.00 -0.01 -0.04 -0.07 0.02 0.05 -0.05 0.01 0.02 0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.28 0.39 0.10 -0.20 -0.12 0.01 -0.00 -0.00 -0.01 -0.47 0.55 0.34 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 0.03 -0.02 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.04 0.02 -0.01 -0.01 0.01 -0.00 0.04 0.01 0.01 0.02 0.02 -0.00 0.04 0.01 0.00 -0.05 -0.02 0.00 -0.06 0.02 -0.01 0.04 -0.03 0.01 0.02 -0.05 0.01 0.01 -0.02 0.00 -0.01 -0.06 -0.03 -0.10 -0.05 0.01 -0.01 -0.01 -0.03 0.18 -0.09 -0.08 -0.04 0.14 0.07 0.08 0.10 0.02 0.00 0.00 0.00 -0.03 0.03 -0.00 -0.13 0.08 -0.01 0.13 0.23 -0.05 -0.19 0.19 -0.06 0.04 -0.05 0.02 0.06 -0.01 -0.01 0.02 0.02 -0.00 -0.04 0.03 0.01 -0.16 -0.37 -0.11 -0.61 -0.16 0.12 -0.01 -0.01 -0.03 -0.04 0.28 0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 0.02 -0.04 0.03 -0.05 0.01 -0.01 -0.00 0.01 0.00 0.05 -0.01 0.01 -0.00 -0.01 0.00 -0.02 0.03 -0.02 0.01 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.08 0.02 0.00 -0.01 -0.01 -0.00 -0.13 0.04 -0.01 0.02 -0.02 0.01 0.04 -0.07 0.01 -0.01 -0.05 0.01 0.01 0.03 0.01 0.04 0.00 -0.01 -0.01 -0.00 -0.02 -0.05 0.03 0.02 0.02 -0.05 -0.02 -0.04 -0.03 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.13 0.09 0.01 0.25 0.48 -0.11 -0.41 0.40 -0.11 0.21 -0.06 0.04 0.16 -0.02 -0.05 0.05 0.08 -0.02 -0.16 0.10 0.02 0.11 0.24 0.07 0.25 0.05 -0.06 -0.01 -0.01 -0.02 -0.04 -0.04 -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 0.01 0.01 -0.00 0.03 0.00 0.00 -0.08 0.02 -0.05 -0.06 -0.10 0.03 0.02 -0.02 -0.01 0.05 0.02 0.00 0.06 0.03 0.00 0.07 -0.01 0.03 0.11 0.02 -0.01 -0.10 -0.03 -0.01 -0.05 -0.06 0.00 -0.01 0.00 -0.00 0.16 0.13 0.01 -0.03 -0.02 0.00 -0.04 0.02 -0.00 0.01 0.06 -0.02 -0.06 -0.02 0.01 0.02 -0.05 -0.02 -0.04 0.02 0.02 -0.01 0.02 0.02 -0.08 0.00 0.02 -0.01 -0.08 -0.03 0.03 0.03 0.00 0.01 -0.00 0.01 0.08 -0.10 -0.01 0.10 -0.05 0.06 -0.01 0.01 -0.01 -0.13 0.12 -0.01 0.47 0.12 -0.02 0.09 0.02 -0.06 0.01 0.11 -0.02 -0.20 0.11 0.02 -0.16 -0.42 -0.13 -0.47 -0.05 0.11 -0.04 0.06 0.07 0.01 0.05 0.02 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 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.15 0.14 0.06 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.02 -0.00 0.01 0.00 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 -0.03 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.21 -0.14 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.11 0.03 -0.08 0.01 -0.02 -0.00 0.06 -0.04 0.03 -0.01 -0.03 0.01 -0.03 0.03 -0.01 0.07 0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.05 -0.01 -0.05 -0.00 0.01 0.50 -0.61 -0.47 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.00 -0.00 -0.00 -0.06 0.01 -0.01 -0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.07 0.05 -0.01 0.03 0.01 0.01 0.03 0.02 -0.00 -0.03 -0.03 0.00 -0.04 -0.03 0.00 -0.02 0.03 -0.01 0.00 -0.00 -0.00 0.05 -0.00 0.00 0.04 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.01 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.19 -0.47 0.13 -0.13 0.16 -0.06 0.78 0.09 -0.00 0.06 -0.02 -0.00 0.05 -0.01 -0.00 0.04 -0.01 0.01 0.02 0.05 0.02 0.10 0.01 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.03 0.00 -0.06 0.02 -0.02 -0.21 -0.02 -0.07 -0.14 -0.12 0.02 0.00 -0.01 -0.01 0.06 0.08 -0.00 0.05 -0.03 0.02 0.12 -0.03 0.04 0.27 -0.05 -0.00 0.17 0.08 0.02 0.12 0.09 0.00 0.03 -0.03 0.01 -0.15 -0.13 -0.02 -0.00 -0.05 0.01 -0.07 0.01 0.01 -0.03 0.12 -0.03 -0.11 0.02 0.01 -0.02 0.01 0.01 -0.02 -0.02 -0.00 0.02 0.01 0.03 0.09 -0.02 -0.03 -0.01 0.08 0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.30 -0.29 -0.01 -0.22 0.19 0.05 0.02 -0.06 0.02 -0.06 0.05 0.02 0.03 0.14 -0.03 -0.10 0.05 -0.05 -0.11 0.13 0.00 -0.23 0.13 0.01 0.13 0.35 0.09 0.28 0.03 -0.06 0.05 -0.07 -0.04 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 0.05 -0.03 0.02 0.07 -0.06 0.05 -0.10 0.05 -0.03 0.01 -0.01 -0.00 0.09 0.14 -0.05 -0.09 0.07 -0.04 -0.03 0.00 -0.03 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.10 0.02 -0.02 0.07 0.04 -0.04 0.01 0.00 -0.02 -0.02 0.03 0.05 0.03 -0.01 0.02 0.00 -0.00 -0.01 -0.03 -0.01 0.04 0.00 -0.01 -0.01 0.01 0.00 -0.03 -0.04 -0.01 0.05 -0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 -0.00 0.46 -0.30 0.06 -0.44 0.29 -0.04 -0.03 -0.09 0.05 0.21 -0.34 0.06 0.04 0.03 -0.00 -0.03 -0.01 0.01 -0.02 -0.03 0.01 0.02 -0.00 -0.01 -0.11 -0.25 -0.06 0.18 0.03 -0.03 0.04 -0.08 -0.08 -0.05 0.06 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.07 -0.04 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.06 -0.03 0.00 0.03 0.01 0.01 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.10 0.11 0.06 0.03 -0.01 0.00 0.01 0.00 -0.02 -0.02 0.01 -0.00 -0.02 0.01 -0.00 -0.04 -0.06 -0.02 0.07 0.02 -0.01 0.01 -0.01 -0.00 -0.06 -0.12 -0.03 0.14 0.03 -0.02 -0.03 0.04 0.03 0.00 -0.00 0.00 -0.19 0.13 -0.03 0.16 -0.12 0.02 -0.00 -0.03 0.00 -0.18 0.27 -0.06 -0.08 -0.00 -0.00 -0.04 0.01 0.01 -0.03 0.01 0.00 -0.02 0.01 -0.00 -0.21 -0.42 -0.12 0.50 0.10 -0.10 -0.02 0.05 0.06 -0.23 0.30 0.17 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.04 -0.02 0.01 0.09 -0.04 0.04 -0.09 0.09 -0.04 -0.02 0.02 0.01 -0.07 0.01 -0.01 -0.04 0.03 -0.02 -0.05 0.03 -0.02 0.12 -0.14 0.03 -0.03 -0.02 -0.00 -0.02 -0.01 -0.00 0.04 -0.04 0.02 0.03 -0.02 -0.01 0.04 0.00 -0.00 -0.00 -0.01 -0.03 0.02 0.05 -0.01 -0.04 0.05 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.00 0.03 -0.02 -0.01 0.02 0.04 0.01 -0.04 -0.02 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.03 0.06 0.01 0.06 -0.06 0.02 -0.12 -0.49 0.15 -0.35 0.52 -0.16 -0.16 0.03 -0.01 -0.18 0.01 0.07 -0.11 -0.05 0.03 -0.01 0.01 -0.01 0.05 0.08 0.03 -0.16 -0.04 0.03 -0.06 0.13 0.15 0.09 -0.12 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.01 0.00 -0.08 0.07 0.03 0.04 0.01 0.00 0.01 0.00 0.00 -0.02 0.05 0.05 -0.03 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.06 -0.05 -0.14 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.13 -0.10 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 0.08 -0.13 0.01 0.04 0.03 0.02 0.02 0.11 -0.03 0.10 -0.14 0.03 0.05 0.00 0.00 0.03 -0.01 -0.00 0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.26 0.56 0.68 -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 -0.01 0.05 -0.02 -0.03 0.04 -0.02 -0.10 0.01 -0.03 -0.15 0.14 -0.06 0.01 -0.01 -0.00 0.25 -0.07 0.06 0.12 -0.12 0.06 0.04 0.02 0.01 -0.10 -0.14 0.05 -0.05 -0.02 -0.00 0.04 0.02 0.01 -0.06 -0.15 0.03 -0.01 -0.01 -0.02 -0.04 0.14 -0.03 0.03 0.02 0.01 0.11 0.02 -0.00 0.01 0.03 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.00 -0.02 -0.03 -0.01 0.03 0.02 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.38 0.24 -0.09 0.43 -0.29 0.10 -0.07 -0.11 0.08 0.10 -0.05 -0.04 0.12 0.03 0.00 -0.05 -0.02 0.09 -0.02 -0.14 0.01 0.14 -0.10 -0.01 -0.05 -0.06 -0.03 0.16 0.05 -0.04 0.02 -0.05 -0.07 -0.15 0.20 0.12 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.06 0.06 0.03 -0.00 0.02 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.14 -0.04 0.14 0.01 -0.03 -0.00 0.00 -0.00 -0.01 -0.06 -0.02 0.05 0.00 -0.01 -0.09 0.12 0.07 0.00 -0.00 0.00 -0.11 0.06 -0.03 0.10 -0.06 0.02 0.01 0.06 -0.01 0.02 -0.02 0.00 0.03 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.00 0.23 0.46 0.12 -0.48 -0.10 0.09 0.00 -0.00 -0.01 0.33 -0.42 -0.25 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.08 0.03 0.08 -0.06 0.03 -0.07 -0.07 0.02 0.00 -0.04 0.01 0.00 -0.00 -0.00 0.03 0.03 -0.00 -0.14 0.20 -0.08 0.02 0.02 -0.01 0.01 -0.03 0.01 0.12 0.07 0.00 -0.07 -0.05 -0.00 -0.05 -0.03 0.00 -0.00 -0.01 0.01 -0.01 0.04 -0.01 0.02 0.02 -0.00 0.01 0.02 -0.01 -0.00 0.01 -0.00 0.03 0.02 -0.00 -0.04 -0.02 -0.00 -0.01 0.00 -0.00 0.04 0.05 0.01 -0.06 -0.02 0.01 0.02 -0.03 -0.02 0.00 -0.00 0.00 -0.49 0.29 -0.12 0.43 -0.30 0.10 0.09 0.37 -0.10 0.10 -0.11 0.02 0.09 0.04 -0.01 -0.04 0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.08 -0.01 0.15 0.00 -0.02 0.00 -0.01 -0.02 0.05 -0.06 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.07 -0.02 0.06 -0.01 0.02 0.04 -0.08 0.04 -0.03 0.05 -0.02 0.00 -0.00 0.00 -0.06 0.02 -0.01 0.26 0.16 0.02 -0.05 0.06 -0.01 0.10 0.12 -0.04 -0.16 -0.08 -0.02 -0.12 -0.06 -0.00 0.03 -0.04 0.02 -0.09 -0.07 -0.01 -0.03 -0.04 0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 -0.03 -0.03 0.01 -0.02 -0.06 -0.01 -0.05 0.01 0.01 -0.01 0.00 -0.01 0.03 -0.08 -0.04 -0.05 0.06 0.04 0.04 0.02 0.00 -0.01 0.00 -0.00 0.04 -0.07 -0.02 0.32 -0.22 0.05 0.03 -0.07 0.02 0.20 -0.36 0.12 0.14 0.01 0.00 0.04 0.03 -0.13 0.06 0.19 -0.03 -0.06 0.06 0.06 0.17 0.33 0.09 0.38 0.09 -0.07 0.01 -0.03 -0.03 0.02 0.06 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.04 0.02 -0.01 -0.00 -0.13 0.06 -0.06 0.07 -0.02 -0.01 0.00 -0.00 -0.04 0.03 -0.01 -0.10 -0.13 0.01 0.00 0.02 -0.02 0.10 0.15 -0.05 0.05 0.01 0.01 0.08 0.04 0.00 0.06 -0.00 0.01 0.04 0.02 -0.00 -0.07 -0.04 0.01 0.00 0.01 -0.00 -0.00 -0.04 0.01 0.00 -0.05 0.02 -0.00 0.03 0.01 0.03 0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.02 0.05 -0.02 -0.02 -0.02 -0.01 0.00 0.01 -0.00 0.00 -0.38 0.22 -0.11 0.19 -0.14 0.07 -0.04 -0.32 0.09 0.21 -0.42 0.13 -0.01 -0.05 0.02 -0.06 0.04 -0.23 -0.02 0.30 0.01 -0.10 0.08 0.05 -0.09 -0.15 -0.04 -0.22 -0.04 0.04 -0.01 0.02 0.02 -0.04 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.01 -0.03 -0.01 0.02 -0.03 0.01 0.02 -0.01 0.02 -0.00 0.03 -0.01 -0.03 -0.03 0.00 -0.12 0.11 0.02 -0.01 -0.02 0.01 0.03 -0.00 0.01 0.04 0.02 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.06 -0.04 0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.02 0.02 0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.03 0.01 -0.01 0.45 -0.49 -0.01 0.59 -0.36 -0.06 0.01 0.07 -0.02 -0.03 0.05 -0.02 -0.03 0.01 -0.00 -0.06 -0.01 0.01 -0.01 0.02 0.00 0.02 0.02 0.03 -0.03 -0.04 -0.01 -0.07 -0.01 0.01 0.03 -0.07 -0.08 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.01 0.04 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.13 0.04 -0.02 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.09 -0.07 0.03 0.03 -0.11 0.00 -0.04 0.01 0.03 -0.06 0.02 0.02 -0.00 0.00 0.51 -0.04 0.28 0.49 -0.27 -0.27 0.37 -0.17 0.21 -0.02 -0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 -0.03 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 0.05 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.02 -0.03 0.01 0.01 0.02 -0.01 -0.13 0.17 0.09 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.00 0.00 -0.01 0.00 0.14 0.02 -0.03 -0.06 -0.12 -0.03 -0.00 0.00 0.00 0.15 0.07 -0.01 -0.12 -0.12 -0.02 -0.05 0.06 0.04 -0.00 0.00 -0.00 0.02 -0.03 -0.00 0.00 0.00 -0.01 -0.04 -0.12 0.03 -0.02 -0.01 0.00 -0.10 -0.03 0.00 -0.01 0.01 -0.05 0.01 0.06 -0.00 0.01 -0.00 0.01 -0.04 -0.38 -0.14 0.42 -0.05 -0.13 0.00 -0.00 -0.00 0.37 -0.47 -0.28 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.02 -0.02 0.01 -0.01 0.02 -0.04 0.02 0.05 0.02 -0.00 -0.02 0.00 -0.01 -0.08 0.05 -0.03 0.02 -0.05 0.02 -0.01 -0.01 -0.04 0.05 -0.05 0.01 -0.02 -0.04 0.01 0.03 0.03 -0.00 -0.00 -0.10 0.03 -0.03 -0.00 0.01 0.04 0.04 -0.01 -0.00 0.02 0.02 -0.12 0.02 -0.01 -0.00 0.04 -0.01 0.01 0.02 0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.02 0.02 0.04 0.01 0.03 -0.01 -0.01 -0.03 -0.01 0.00 0.02 -0.01 0.02 0.14 0.24 0.17 -0.04 -0.13 0.33 0.19 0.39 -0.10 0.14 -0.07 0.02 0.43 0.10 -0.01 0.12 -0.03 0.19 -0.12 -0.32 0.06 -0.17 -0.00 -0.18 -0.07 -0.13 -0.04 -0.08 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.04 0.02 -0.01 -0.02 -0.07 0.02 0.00 -0.07 0.02 -0.05 0.01 -0.04 0.04 0.11 -0.04 -0.02 -0.01 0.00 -0.00 -0.00 -0.05 -0.04 0.02 -0.01 -0.00 -0.02 0.01 0.05 -0.02 0.01 -0.00 0.08 -0.02 0.06 0.03 -0.00 -0.03 -0.04 0.01 -0.01 0.03 0.04 0.08 -0.00 0.00 0.00 0.02 -0.00 0.01 -0.03 -0.02 -0.02 0.02 0.02 0.00 -0.02 -0.04 -0.02 -0.08 -0.03 -0.07 0.01 0.02 0.05 0.03 -0.00 0.07 -0.01 0.05 0.13 0.28 0.17 0.05 -0.22 0.43 -0.10 -0.18 0.04 -0.12 0.06 -0.02 -0.30 -0.06 0.00 0.25 -0.05 0.20 -0.03 -0.36 0.02 -0.11 -0.04 -0.16 0.12 0.20 0.05 0.19 0.07 -0.02 -0.02 0.01 -0.01 0.04 0.06 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 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.25 0.05 -0.21 0.02 -0.04 0.02 0.06 0.07 -0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.04 -0.01 -0.00 -0.01 0.02 -0.01 -0.10 -0.08 -0.01 -0.00 -0.01 0.00 -0.02 0.10 0.15 0.03 -0.00 0.00 0.00 -0.02 -0.00 -0.02 0.04 0.02 0.04 -0.03 -0.02 -0.01 -0.05 -0.10 0.03 0.12 0.04 0.13 0.00 -0.03 -0.07 -0.05 -0.00 0.31 -0.06 0.26 0.16 -0.29 -0.08 0.17 -0.06 -0.19 -0.04 -0.07 0.02 -0.04 0.04 -0.01 -0.10 -0.02 0.00 -0.16 -0.00 -0.07 0.10 0.22 -0.05 0.10 0.07 0.17 -0.18 -0.25 -0.06 -0.30 -0.10 0.04 -0.00 -0.10 -0.16 -0.08 -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 0.01 0.00 0.00 0.02 -0.00 0.00 -0.03 -0.01 -0.00 -0.02 -0.05 0.01 0.07 -0.01 0.06 0.05 0.02 -0.00 0.09 0.10 -0.00 0.00 0.00 -0.02 -0.03 0.05 -0.01 -0.02 -0.01 -0.01 -0.03 -0.03 0.00 -0.00 0.07 -0.02 -0.12 -0.10 -0.01 -0.03 -0.03 0.01 0.01 -0.02 -0.04 0.09 -0.01 0.01 0.01 0.01 0.01 -0.03 0.05 0.03 0.04 -0.03 -0.03 0.00 0.01 0.02 0.04 0.14 0.04 0.15 0.01 -0.04 -0.08 -0.06 -0.00 -0.09 0.02 -0.07 0.09 0.23 0.16 -0.05 -0.09 0.32 -0.12 -0.22 0.05 -0.09 0.04 -0.01 -0.29 -0.06 0.00 0.25 0.01 0.04 -0.09 -0.24 0.05 -0.11 -0.11 -0.20 -0.20 -0.28 -0.06 -0.35 -0.12 0.05 -0.01 0.04 0.06 -0.10 -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 0.02 -0.01 -0.02 0.01 -0.01 0.01 -0.04 0.02 0.02 -0.03 0.01 0.01 -0.00 0.01 -0.00 0.07 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.00 -0.03 -0.02 -0.01 -0.03 -0.02 0.00 0.02 -0.01 0.01 -0.02 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.02 -0.00 0.02 -0.02 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.02 -0.16 0.06 -0.05 -0.03 0.04 -0.02 0.00 0.06 -0.02 -0.03 0.04 -0.02 -0.05 0.01 -0.01 -0.41 -0.21 0.43 0.28 0.06 -0.15 -0.01 0.50 0.43 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.04 0.02 -0.01 0.01 -0.08 0.05 0.04 -0.05 0.02 0.00 0.00 0.00 0.00 0.15 -0.06 0.04 -0.00 0.01 0.03 -0.00 0.01 -0.06 -0.06 0.03 -0.05 -0.04 0.00 0.05 -0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.01 -0.00 0.04 -0.04 0.01 -0.01 0.00 -0.01 0.01 0.05 -0.01 -0.02 0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.31 -0.01 -0.16 -0.02 0.11 -0.19 0.04 0.17 -0.05 -0.14 0.20 -0.06 -0.04 0.05 -0.01 0.11 0.20 -0.47 0.02 0.30 -0.01 0.36 -0.41 -0.05 -0.01 -0.01 -0.00 -0.03 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.02 0.00 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.03 0.01 -0.02 0.00 -0.00 -0.02 -0.01 -0.04 -0.00 -0.02 0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.31 0.24 0.26 -0.09 -0.16 0.49 0.00 0.03 -0.01 -0.01 0.02 -0.01 0.01 0.01 -0.00 -0.12 0.07 -0.23 0.25 0.41 -0.13 0.31 -0.06 0.25 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 0.03 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.10 -0.00 0.12 0.01 0.00 -0.00 0.00 -0.02 0.01 0.03 -0.05 -0.04 -0.01 0.01 -0.00 -0.01 0.04 -0.02 -0.02 0.02 -0.01 0.01 0.00 0.00 0.03 -0.04 -0.02 0.02 -0.02 0.01 -0.03 0.23 0.36 -0.02 0.00 -0.00 0.01 0.00 0.00 0.00 0.04 0.02 -0.04 0.01 0.02 0.00 -0.19 -0.33 0.01 -0.04 -0.02 0.03 -0.03 -0.02 -0.04 0.06 0.03 -0.11 0.01 -0.12 0.02 -0.22 -0.13 0.16 -0.06 -0.24 0.01 -0.01 0.00 -0.02 0.04 -0.01 0.02 0.01 -0.00 0.02 -0.00 0.00 -0.04 -0.04 0.02 -0.03 -0.01 -0.04 -0.05 -0.06 -0.01 0.07 0.04 -0.00 -0.39 0.42 0.27 0.07 -0.08 -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 0.01 -0.05 0.02 0.03 -0.02 0.01 0.00 -0.03 0.01 -0.01 -0.00 -0.00 -0.02 0.00 -0.03 0.02 0.02 -0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 -0.03 0.02 -0.00 -0.03 0.09 -0.04 -0.04 0.06 -0.02 0.01 -0.00 0.00 0.16 -0.19 -0.11 0.03 -0.04 0.01 0.01 -0.05 -0.09 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.19 0.08 -0.18 0.06 0.07 -0.00 0.05 0.08 0.07 -0.18 -0.09 0.15 -0.11 -0.09 -0.20 0.26 0.16 0.03 -0.00 0.03 0.01 0.09 0.05 -0.02 -0.02 0.12 0.00 -0.01 0.00 -0.05 0.07 -0.02 0.01 0.02 -0.00 0.00 -0.00 0.01 0.03 0.01 -0.02 0.02 0.00 0.02 -0.23 -0.23 -0.03 0.30 0.16 -0.01 0.09 -0.10 -0.06 0.30 -0.38 -0.23 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.11 -0.05 -0.07 0.04 -0.02 0.04 0.08 -0.02 0.09 -0.06 0.03 0.01 0.00 0.01 -0.19 -0.03 0.00 -0.04 0.11 -0.03 0.01 -0.03 0.01 0.19 -0.17 0.05 0.03 -0.20 0.09 0.10 -0.11 0.05 -0.08 0.03 -0.02 0.06 -0.08 -0.03 -0.26 0.29 -0.08 -0.01 0.02 0.02 0.24 -0.06 0.03 -0.03 0.01 0.01 -0.03 0.04 0.02 -0.05 0.03 0.02 0.00 -0.01 -0.02 0.01 -0.04 -0.02 0.06 -0.01 -0.02 -0.05 0.06 0.04 -0.01 0.00 -0.01 -0.04 -0.09 -0.04 -0.08 0.10 -0.18 -0.09 0.04 -0.02 0.32 -0.49 0.11 -0.15 -0.12 0.03 -0.04 0.05 -0.09 -0.10 0.05 0.04 0.00 -0.06 -0.05 -0.04 -0.01 0.03 0.04 0.04 0.02 -0.02 0.02 0.02 0.05 -0.08 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.06 0.03 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.01 0.07 0.02 0.01 -0.00 0.00 -0.00 0.02 -0.03 0.01 -0.05 0.10 -0.06 0.03 -0.02 0.01 -0.01 0.00 -0.00 -0.20 -0.13 -0.00 -0.03 0.04 -0.01 0.00 -0.00 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 0.21 0.26 0.05 0.31 0.12 -0.04 -0.00 0.00 0.00 -0.18 -0.20 -0.04 -0.26 -0.12 0.02 0.11 0.07 0.00 0.00 -0.00 0.00 0.02 0.02 0.02 0.00 -0.02 0.04 -0.01 0.01 -0.00 0.04 -0.06 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.00 0.02 -0.00 0.01 -0.01 0.00 -0.13 -0.45 -0.15 -0.47 -0.02 0.12 0.00 -0.00 -0.00 0.11 0.09 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.23 0.10 0.04 -0.03 0.01 0.07 -0.06 0.05 0.07 -0.12 0.04 -0.00 0.00 -0.00 -0.12 0.10 -0.05 0.15 -0.21 0.08 -0.00 0.01 -0.02 0.10 -0.17 0.05 -0.22 0.42 -0.22 -0.09 0.17 -0.06 -0.02 0.08 -0.03 -0.00 0.12 0.03 -0.16 0.21 -0.06 0.00 -0.00 -0.01 0.11 -0.07 0.02 -0.02 0.01 0.00 -0.03 -0.10 -0.03 -0.07 -0.06 -0.00 -0.00 0.00 0.01 0.05 0.09 0.03 0.02 0.04 0.01 0.01 -0.06 -0.03 0.00 -0.00 0.00 0.02 0.09 0.03 0.03 -0.05 0.12 -0.10 -0.11 0.02 0.23 -0.31 0.07 -0.04 -0.10 0.02 -0.05 0.05 -0.09 -0.01 0.08 -0.00 0.09 -0.08 0.01 0.05 0.10 -0.01 0.14 -0.02 -0.07 0.01 -0.00 -0.01 -0.05 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 0.00 0.02 -0.02 0.01 0.02 0.02 -0.00 0.08 0.05 -0.01 0.00 -0.00 0.00 -0.13 -0.09 0.02 0.00 -0.08 0.02 -0.01 -0.00 -0.00 0.07 0.19 -0.06 0.00 0.03 -0.01 -0.03 0.11 -0.04 -0.27 -0.28 0.06 -0.00 0.02 0.00 -0.04 -0.15 0.04 0.00 0.00 0.00 0.32 0.18 -0.04 -0.00 -0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.01 0.02 -0.01 -0.01 0.01 -0.05 0.48 -0.13 -0.28 0.15 -0.03 -0.41 0.12 -0.05 0.12 -0.02 0.04 -0.02 -0.08 0.02 -0.13 0.04 -0.05 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.20 -0.09 0.27 -0.19 0.10 -0.05 -0.02 -0.00 0.01 -0.15 0.05 -0.00 0.00 -0.00 0.04 0.11 -0.04 -0.01 -0.18 0.04 0.02 -0.01 0.01 -0.01 -0.08 0.03 0.14 -0.30 0.15 -0.40 0.52 -0.21 0.00 0.10 -0.03 -0.05 -0.01 0.00 -0.04 0.07 -0.02 -0.00 -0.00 -0.01 0.02 -0.04 0.01 -0.00 0.01 -0.00 0.05 0.05 0.01 0.07 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.00 -0.06 -0.02 0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.11 -0.00 -0.04 -0.03 0.05 -0.07 -0.11 -0.18 0.04 0.06 -0.07 0.01 -0.04 -0.06 0.01 -0.03 0.01 -0.02 -0.00 0.02 -0.00 0.04 -0.03 0.01 -0.01 -0.09 -0.03 -0.05 0.01 -0.01 0.01 -0.01 -0.00 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 -0.05 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.02 -0.03 -0.03 -0.04 -0.02 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.34 -0.14 0.32 0.02 0.73 0.25 0.27 -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 0.02 0.02 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.39 -0.42 0.78 0.13 0.18 0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.01 0.00 -0.00 0.01 0.03 0.04 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.09 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.03 0.06 -0.03 -0.05 -0.02 0.00 -0.00 -0.00 0.03 0.02 -0.01 0.00 -0.00 0.00 -0.01 0.19 0.05 0.23 0.02 0.49 -0.43 -0.48 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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.09 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.05 0.85 0.31 0.08 -0.01 0.18 0.19 0.20 -0.22 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.07 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 0.08 -0.18 0.53 0.76 0.29 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 0.03 -0.00 0.08 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 0.02 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.79 0.54 -0.19 0.02 -0.19 0.05 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.02 0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.15 -0.06 -0.06 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.78 0.59 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 0.03 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 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 0.86 -0.32 -0.35 0.00 -0.03 -0.01 0.00 -0.00 0.00 -0.14 -0.10 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.08 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.16 -0.05 0.03 0.16 0.11 -0.04 -0.12 0.92 -0.26 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.08 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.09 0.91 0.40 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.01 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.77 -0.17 0.61 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.08 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.92 -0.29 0.17 -0.01 -0.01 0.00 0.02 -0.16 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 17 17 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 31.97207 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 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 450.97158 0.99986 0.01675 4.0E-4 -0.01675 0.99983 -0.00722 -5.2E-4 0.00721 0.99997 asymmetric 1 0.00849 0.00378 0.00279 0.17684 0.07883 0.05809 725005.4 15.41 24.48 41.14 47.69 68.01 81.38 111.28 144.11 176.02 190.74 220.63 225.73 252.21 257.81 295.91 311.02 347.71 357.24 362.74 421.84 439.91 456.88 472.48 479.61 558.74 579.19 600.78 617.66 628.11 642.73 663.49 694.36 724.62 737.58 766.04 772.27 798.40 811.74 838.75 856.05 860.21 895.36 986.35 1007.15 1033.87 1035.57 1052.32 1072.40 1082.86 1116.25 1129.10 1161.27 1204.05 1224.30 1247.92 1253.19 1295.35 1298.66 1317.68 1363.16 1386.32 1440.19 1452.84 1473.08 1482.80 1504.87 1540.46 1548.19 1625.71 1634.86 1641.94 1645.59 1676.42 1705.18 1712.70 1751.06 1825.73 1849.92 1866.55 1870.08 1903.96 1916.12 1931.57 1974.57 2003.00 2024.55 2044.95 2070.58 2099.20 2110.80 2125.47 2130.07 2154.54 2174.56 2180.52 2274.49 2278.24 2306.08 2327.66 2351.21 2379.50 2454.63 4386.80 4437.86 4471.11 4529.23 4546.77 4590.45 4628.16 4629.28 4633.89 4636.32 4644.28 4681.86 0.276140 0.300228 0.301172 0.218483 -2824.910358 -2824.886270 -2824.885326 -2824.968015 188.396 91.437 174.033 0.000 0.000 0.000 0.889 2.981 44.208 0.889 2.981 37.227 186.618 85.476 92.599 1 0.593 1.987 7.875 2 0.593 1.986 6.955 3 0.593 1.984 5.925 4 0.594 1.983 5.632 5 0.595 1.979 4.929 6 0.596 1.975 4.574 7 0.599 1.964 3.957 8 0.604 1.949 3.451 9 0.610 1.930 3.063 10 0.613 1.921 2.908 11 0.619 1.899 2.630 12 0.621 1.895 2.587 13 0.627 1.873 2.378 14 0.629 1.868 2.337 15 0.640 1.832 2.082 16 0.645 1.816 1.991 17 0.658 1.776 1.791 18 0.662 1.766 1.743 19 0.664 1.759 1.716 20 0.688 1.686 1.455 21 0.696 1.663 1.385 22 0.704 1.640 1.323 23 0.712 1.619 1.268 24 0.715 1.609 1.244 25 0.757 1.495 1.006 26 0.768 1.465 0.953 27 0.781 1.432 0.900 28 0.791 1.406 0.861 29 0.797 1.391 0.837 30 0.806 1.368 0.806 31 0.819 1.336 0.763 32 0.839 1.289 0.703 33 0.859 1.242 0.649 34 0.868 1.222 0.627 35 0.887 1.178 0.582 36 0.892 1.169 0.572 37 0.910 1.129 0.534 38 0.920 1.109 0.516 39 0.940 1.068 0.480 40 0.953 1.042 0.458 41 0.956 1.036 0.453 0.331304e+27 26.520226 61.065078 0.288589e+11 10.460280 24.085685 0.100000e+01 0.000000 0.000000 0.376424e+09 8.575678 19.746228 0.304978e+08 7.484268 17.233165 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.5876 12.5113 1.1352 16.4292 -209.3954 -166.7886 -191.3560 29.2671 6.3700 -5.1331 -20.2154 22.3914 -2.1760 29.2671 6.3700 -5.1331 156.2798 220.7545 16.2091 76.1936 41.9480 34.0330 19.9392 14.9738 -22.3654 -26.1020 -15601.0972 -5636.5296 -922.2119 326.3035 161.3054 220.9575 -253.5354 38.6484 10.6400 -3551.1720 -2736.1309 -1268.9352 -56.7338 -58.3256 5.7043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2825.1864984 6.27E-9 4.226E-6 0.27614 0.300228 -2824.8862704 -2824.8853262 -2824.9680151 -7.1300968,2.9986571,4.1314398,-11.6854604,23.8529251,-4.3959082 C01 [X(C19H12Cl3N3O2S1)] -4.8930324 1.325675 -4.0100967 -0.9056787 -0.0122968 0.3943063 -0.0259347 -0.0934286 0.0370494 0.4721415 0.0195273 -0.4012523 -0.1648441 0.014295 -0.0340996 0.0118117 -0.1195894 0.1635574 -0.102039 0.1826323 -1.1174212 -0.5383157 -0.3110484 0.4946278 -0.2707726 -0.1999385 0.2351343 0.5227133 0.2925581 -0.5705475 0.0432762 -0.1426576 0.0462505 -0.0760192 0.0116875 -0.2374357 0.1766421 -0.0920974 -0.3719475 -0.979336 0.0508036 -0.0966764 -0.1209981 -1.9485103 0.9534046 -0.0257599 0.9679202 -1.1329692 -1.4431157 -0.9207619 0.5061071 -0.6197889 -1.6056858 0.7741436 0.1832457 0.611821 -0.9500126 -1.4301049 0.3486345 -0.4486229 0.2751092 -1.3181439 0.9134984 -0.4770427 0.9265316 -1.1588577 -1.074805 -0.3590359 0.0781038 0.1252155 -0.3870878 0.2306692 -0.3496581 -0.0187334 -0.0948639 -0.6189229 -0.4055547 0.010688 -0.3948019 -0.7861332 -0.2084028 0.0245807 -0.1833121 -0.6662679 0.2452158 -0.7176856 0.5197205 -0.38303 1.5420794 -1.0250432 0.0827774 -0.8256795 0.9150838 -0.7805708 -0.3712098 0.1623078 -0.4509433 -1.2114399 0.6213412 0.1732603 0.6553829 -0.7506105 0.4989887 0.4579892 -0.3645602 0.3900339 0.526993 -0.2394739 -0.2254512 -0.2444821 0.4732374 0.2022693 0.7066073 -0.5967755 0.2460529 -0.4511959 0.2564335 -0.2615417 0.3480701 -0.411643 2.1841399 0.176507 0.2948369 0.2591531 2.2456676 -1.2372206 0.1832036 -1.2454087 1.1693172 2.0332746 0.8808813 -0.3092482 0.7839701 1.9154349 -1.1014246 0.0593381 -1.1059841 1.2132754 0.1979375 0.159229 -0.1041191 -0.3884231 -0.004842 -0.0363582 0.373178 0.079582 0.0139061 0.834717 -0.1533351 0.3017163 -0.119091 0.0082001 -0.0514251 0.3085812 -0.036632 0.4219457 0.2003446 0.231515 -0.1818543 -0.0213146 0.3909625 -0.3479403 0.0578837 -0.3067292 0.1833995 0.0989985 0.2482635 -0.0396699 0.1551468 0.0970664 0.1404136 -0.1327089 -0.0275631 0.0646808 -0.4627413 -0.3997118 0.2849999 0.0535115 -0.1202906 -0.0322041 -0.0699494 -0.1168206 -0.0697833 -0.0126649 -0.0249395 -0.0000471 -0.0524965 -0.0096121 0.1207531 -0.0138684 0.0417643 0.0209271 -0.2668405 0.0969742 -0.1910784 0.1543663 -0.1003803 0.0704358 -0.2749484 0.084213 -0.5111652 -0.6680584 0.0308771 -0.0191963 -0.0377746 -0.0939231 -0.0552677 0.0704646 0.0081982 -0.1611979 0.0849982 0.0833473 -0.0900756 0.1574738 0.0215191 -0.0716892 0.0102893 0.0257402 -0.0233992 1.3441 0.010503 -0.5139359 -0.0302768 -0.0125137 -0.1334726 -0.6310026 -0.0546269 0.604068 0.3541414 -0.0576704 0.0834273 0.0227927 -0.0053906 -0.2376956 0.181256 -0.296603 1.6026626 -0.471023 0.0307 0.0716617 0.0024687 -0.118206 0.0688507 0.0963748 0.0656104 -0.5604878 0.7912986 0.5884668 -0.5422093 0.5561513 0.6438527 0.138779 -0.609854 0.0602281 1.3393782 0.0439377 -0.0027859 0.1639602 -0.0380856 -0.023986 0.064486 0.103768 0.0758845 0.0308968 -0.0173791 -0.1139231 -0.0163568 -0.0583129 0.1158793 0.099624 0.0003507 0.0358382 -0.0391056 0.2377692 -0.0225509 0.0406534 -0.0101244 0.1916502 -0.0131463 -0.001706 0.0166399 0.170123 -0.0101009 0.0360865 -0.0451305 0.0348722 0.1352665 0.0222505 -0.0285219 0.0121226 0.141418 0.1144682 -0.0054775 -0.0042347 -0.0021394 0.0718007 0.1019934 -0.0111878 0.0863768 0.1054005 0.0024438 -0.0556791 0.0019699 -0.0292479 0.1369789 -0.0415279 0.0356629 0.0077632 -0.0288427 0.0165291 -0.0688963 0.0612729 -0.1035033 -0.0417432 -0.0757173 0.0428975 -0.0801636 0.0810659 -0.0575871 0.0595652 -0.0001078 0.1152212 -0.0127752 0.0416737 0.023548 0.0577404 0.0901759 0.0608438 0.0134855 0.0573737 -0.0203571 0.1713947 0.0140527 0.0676991 -0.0025709 0.0999628 0.1454886 -0.0031655 0.0182005 0.0115023 0.1703991 0.0338815 0.0052914 0.0061278 0.0253425 0.1055085 -0.0878591 0.0391464 -0.1080043 0.0783454 0.0225264 -0.0022949 -0.0456001 0.1403758 0.0613999 0.0115141 -0.0333326 0.0065869 0.1896383 0.0204931 -0.0376129 0.0147335 0.1137319 505.8521621|22.129936|356.2908689|10.3479829|-107.026228|442.9269186 -0.000005009 0.000005440 0.000004032 0.000000082 0.000003497 -0.000005549 0.000001429 -0.000005979 0.000001186 0.000004290 -0.000003807 -0.000009307 0.000004230 0.000004122 0.000000488 -0.000004802 0.000002233 0.000001748 -0.000004186 -0.000005082 -0.000001741 -0.000002702 -0.000004284 0.000004729 0.000006956 0.000005311 0.000007796 -0.000000836 0.000002137 -0.000002275 0.000014235 -0.000001330 0.000011540 0.000003891 0.000003679 0.000003647 -0.000008782 0.000001141 -0.000002460 0.000001805 -0.000002062 -0.000000667 0.000001771 0.000001790 -0.000005721 -0.000004545 0.000003913 -0.000003251 -0.000015304 0.000005704 -0.000005194 -0.000001270 -0.000004897 0.000002810 0.000002533 -0.000004207 -0.000002316 0.000001032 -0.000000566 0.000001096 0.000002537 -0.000000849 -0.000001729 0.000004296 0.000000376 -0.000004112 0.000002081 0.000002946 0.000005460 -0.000001403 -0.000000380 -0.000005485 0.000008342 0.000004710 -0.000005637 0.000002598 0.000000614 0.000009424 -0.000006890 0.000004791 -0.000000782 -0.000004956 -0.000008749 -0.000000500 0.000002250 -0.000001598 -0.000002075 0.000000820 -0.000001870 -0.000000465 -0.000002293 0.000001172 0.000000955 -0.000001661 -0.000002081 0.000000465 -0.000002468 -0.000000719 0.000000352 0.000000203 -0.000004151 0.000001068 0.000001004 -0.000004157 -0.000000006 -0.000000519 -0.000002561 -0.000000202 -0.000001133 0.000000576 0.000001316 0.000000815 0.000002973 -0.000000012 -0.000000256 -0.000002816 0.000000183 0.000001816 0.000005021 0.000001190 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4465,.3624,-1.1344;3.8929,-.2763,3.6169;-5.3963,-2.6406,3.1894;-3.9899,-2.574,.5116;.3066,-1.353,.2031;1.9071,2.4104,-2.1262;-1.0931,-.1144,-1.1022;-.3152,1.7579,-2.2729;-3.4527,-.9598,2.4575;-1.3819,.9847,-1.8733;1.2312,.5767,-.7889;-2.0006,-1.2744,-1.0255;-2.6922,1.3867,-2.2713;.1876,-.346,-.501;1.0723,1.6019,-1.7221;-.462,2.7864,-3.1595;2.5426,.3984,-.123;-2.7989,2.4254,-3.1819;-2.7418,-1.3715,.2775;-1.683,3.1127,-3.6661;-3.9825,.8285,-1.7155;2.6027,.1689,1.2596;3.7375,.4578,-.8541;-2.6127,-.6305,1.411;4.9494,.2902,-.1984;3.8355,.0056,1.8738;5.0341,.0612,1.1702;-4.2132,-1.9449,2.1292;-1.3797,-2.162,-1.1531;-2.6795,-1.2477,-1.8718;.4525,3.3056,-3.3977;-3.7899,2.732,-3.4964;-1.7749,3.9206,-4.3788;-3.9099,.6043,-.6533;-4.3166,-.0718,-2.237;-4.7637,1.5791,-1.8408;1.6952,.1189,1.8446;3.7174,.6303,-1.9205;-1.9124,.1828,1.5363;5.9871,-.0678,1.6645; Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4465,.3624,-1.1344;3.8929,-.2763,3.6169;-5.3963,-2.6406,3.1894;-3.9899,-2.574,.5116;.3066,-1.353,.2031;1.9071,2.4104,-2.1262;-1.0931,-.1144,-1.1022;-.3152,1.7579,-2.2729;-3.4527,-.9598,2.4575;-1.3819,.9847,-1.8733;1.2312,.5767,-.7889;-2.0006,-1.2744,-1.0255;-2.6922,1.3867,-2.2713;.1876,-.346,-.501;1.0723,1.6019,-1.7221;-.462,2.7864,-3.1595;2.5426,.3984,-.123;-2.7989,2.4254,-3.1819;-2.7418,-1.3715,.2775;-1.683,3.1127,-3.6661;-3.9825,.8285,-1.7155;2.6027,.1689,1.2596;3.7375,.4578,-.8541;-2.6127,-.6305,1.411;4.9494,.2902,-.1984;3.8355,.0056,1.8738;5.0341,.0612,1.1702;-4.2132,-1.9449,2.1292;-1.3797,-2.162,-1.1531;-2.6795,-1.2477,-1.8718;.4525,3.3056,-3.3977;-3.7899,2.732,-3.4964;-1.7749,3.9206,-4.3788;-3.9099,.6043,-.6533;-4.3166,-.0718,-2.237;-4.7637,1.5791,-1.8408;1.6952,.1189,1.8446;3.7174,.6303,-1.9205;-1.9124,.1828,1.5363;5.9871,-.0678,1.6645; oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Dicloromezotiaz CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 748 A 720 A 720 1169 748 115 115 3087.7611643250 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 -0.0505061390 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.431718 0.000000 12.960101 9.594861 0.000000 10.965862 8.778407 3.025338 0.000000 6.513782 5.066997 6.564979 4.477303 0.000000 5.077839 6.644188 10.349243 8.159471 4.706397 0.000000 7.554694 6.867050 6.581588 4.128684 2.279740 4.052642 0.000000 6.997478 7.519061 8.660287 6.326354 4.024319 2.320743 2.341170 0.000000 10.613387 7.467906 2.671761 2.584687 4.401072 7.816345 4.353620 6.293324 0.000000 7.887727 7.717226 7.408724 5.015416 3.553477 3.593549 1.373286 1.376683 5.179280 0.000000 5.231098 5.217563 8.372663 6.235284 2.358545 2.368025 2.445040 2.447264 5.902439 2.858428 0.000000 8.604925 7.568453 5.582299 2.830012 2.615153 5.482654 1.474857 3.686697 3.786618 2.491031 3.731971 0.000000 9.265966 8.988922 7.304148 5.011650 4.756266 4.714066 2.485449 2.405801 5.333448 1.427287 4.271678 3.018649 0.000000 6.330618 5.539967 7.075587 4.841602 1.234505 3.632558 1.433609 2.796230 4.730875 2.473272 1.422475 2.434210 3.798651 0.000000 5.546550 6.323693 9.163193 6.932094 3.608919 1.230359 2.831736 1.500945 6.671340 2.535063 1.395448 4.266304 3.810422 2.463363 0.000000 7.596354 8.617714 9.700891 7.393070 5.388183 2.611828 3.611809 1.365781 7.384306 2.397196 3.656444 4.838557 2.778795 4.159499 2.413095 0.000000 4.032920 4.032975 9.123224 7.204985 2.858897 2.909504 3.800039 3.825975 6.666884 4.336948 1.481571 4.924832 5.744225 2.498636 2.483529 4.894000 0.000000 9.691541 9.914831 8.544262 6.328936 5.948039 4.822967 3.699405 2.727732 6.609808 2.407537 5.038486 4.356175 1.385433 4.877215 4.218430 2.364710 6.480614 0.000000 9.456457 7.508024 4.139570 1.748903 3.049399 6.456966 2.490431 4.710200 2.329638 3.467991 4.551666 1.502164 3.755889 3.199864 5.233245 5.856475 5.587314 5.136854 0.000000 8.947763 9.778432 9.689467 7.423873 6.234702 3.969011 4.163572 2.376366 7.564005 2.798766 4.816858 5.130336 2.437772 5.047696 3.694975 1.361577 6.146322 1.397129 6.064695 0.000000 10.455555 9.574819 6.171840 4.066652 5.180405 6.112110 3.100628 3.824036 4.570811 2.610096 5.301404 2.970900 1.511722 4.499346 5.113588 4.279259 6.730418 2.470083 3.217353 3.782816 0.000000 4.532515 2.723866 8.694867 7.179515 2.950313 4.119738 4.395167 4.849563 6.275088 5.133967 2.498738 5.338124 6.479744 3.032776 3.645114 5.981021 1.402804 7.348259 5.648114 7.162115 7.256131 0.000000 2.725152 4.533520 10.458256 8.412453 4.020854 2.963339 4.870642 4.486407 8.042061 5.246326 2.509921 5.996303 6.649254 3.656820 3.027524 5.326648 1.402051 7.212124 6.826990 6.658637 7.776718 2.416423 0.000000 9.462214 6.878526 3.866723 2.546139 3.240883 6.495148 2.981925 4.955191 1.381728 3.861401 4.590469 2.593382 4.199399 3.402684 5.327202 6.098343 5.476208 5.519804 1.360355 6.375910 3.712164 5.278461 6.829310 0.000000 1.767112 3.999146 11.273837 9.413763 4.941314 4.179444 6.123093 5.845894 8.900081 6.585793 3.775673 7.171825 7.993385 4.813640 4.367471 6.654553 2.410382 8.573061 7.883042 7.998787 9.075812 2.765412 1.388118 7.786066 0.000000 3.999239 1.766684 9.693234 8.351451 4.133996 5.049919 5.758638 6.123242 7.375002 6.497692 3.768039 6.641128 7.854963 4.366972 4.807730 7.178800 2.410959 8.685099 6.906918 8.414134 8.641822 1.386938 2.766849 6.495981 2.369720 0.000000 2.719677 2.720779 10.962244 9.423997 5.028398 5.115030 6.537410 6.584045 8.644447 7.161065 4.308823 7.489532 8.561422 5.142748 5.141585 7.508710 2.827291 9.267539 7.957084 8.821630 9.498206 2.435477 2.436478 7.681831 1.390159 1.391016 0.000000 11.384311 8.408651 1.734305 1.749904 4.948593 8.633302 4.850539 6.948595 1.287032 5.711275 6.671945 3.911114 5.725154 5.370386 7.439639 8.026587 7.496908 7.021935 2.433614 8.097259 4.746233 7.188877 8.825263 2.192005 9.714188 8.285549 9.510875 0.000000 8.223238 7.355824 5.934567 3.123186 2.310259 5.714603 2.068222 4.213451 4.333455 3.228093 3.801343 1.090745 3.945530 2.485857 4.528044 5.418025 4.795951 5.212986 2.127635 5.850644 4.004299 5.207067 5.756548 3.231133 6.854336 6.407683 7.174778 4.341546 0.000000 9.296217 8.617732 5.910707 3.026065 3.637741 5.872197 2.096000 3.845028 4.407144 2.582100 4.449141 1.085257 2.664570 3.303368 4.713627 4.780085 5.747907 3.901566 2.153714 4.819256 2.456147 6.301905 6.717271 3.340929 7.960246 7.618731 8.394475 4.341188 1.744192 0.000000 7.050715 8.594811 10.628076 8.341993 5.889809 2.129255 4.399396 2.061566 8.229669 3.328004 3.854761 5.711603 3.852339 4.668546 2.468633 1.078330 4.852270 3.375409 6.751768 2.160996 5.351212 6.012739 5.036952 6.929086 6.288911 7.079741 7.237595 8.937736 6.187962 5.733305 0.000000 10.769266 10.893750 8.726126 6.652727 6.866941 5.868200 4.594208 3.810355 7.013645 3.389115 6.098132 5.035715 2.124945 5.853773 5.297674 3.345280 7.544964 1.083916 5.672692 2.147667 2.613810 8.369845 8.295460 6.064217 9.654760 9.716889 10.333118 7.328018 5.937355 4.439628 4.282150 0.000000 9.527811 10.661617 10.650893 8.426359 7.289584 4.572978 5.242362 3.353041 8.565499 3.879675 5.753810 6.187442 3.421053 6.090400 4.532202 2.120598 7.011421 2.171815 7.114956 1.081311 4.639797 8.064203 7.402811 7.411915 8.710517 9.268172 9.594273 9.094137 6.896428 5.815060 2.510478 2.500279 0.000000 10.370337 8.938287 5.244502 3.386025 4.726840 6.266426 2.941476 4.107960 3.511684 2.832659 5.142937 2.704290 2.170911 4.208955 5.192231 4.788547 6.477518 3.308286 2.476758 4.508630 1.088069 6.801634 7.651367 2.732871 8.876491 8.169139 9.144136 3.785815 3.782076 2.535373 5.818904 3.553160 5.425464 0.000000 10.828156 10.084931 6.099959 3.731317 5.382366 6.701344 3.417707 4.400048 4.855130 3.140276 5.770292 2.877122 2.183407 4.834953 5.666273 4.886563 7.193024 3.071245 3.239080 4.372571 1.092753 7.756372 8.189102 4.064857 9.494547 9.130242 9.953068 4.752092 3.764263 2.048460 5.958155 3.118529 5.194949 1.769336 0.000000 11.298139 10.400276 6.596082 4.835391 6.203449 6.728434 4.109358 4.472991 5.161318 3.433848 6.168502 4.054842 2.124468 5.478712 5.837228 4.658443 7.597871 2.524958 4.157035 3.895422 1.090567 8.115741 8.631395 4.481424 9.934960 9.498420 10.361850 5.336856 5.091226 3.512161 5.710900 2.240253 4.566984 1.757678 1.755625 0.000000 5.613197 2.850795 7.727401 6.430327 2.605565 4.589450 4.063590 4.866425 5.295336 4.903142 2.712920 4.882401 6.147998 2.826800 3.912669 6.067133 2.160404 7.126241 4.936021 7.123388 6.739026 1.080792 3.401233 4.394058 3.846095 2.143437 3.406816 6.264911 4.862429 5.900582 6.259474 8.089546 8.076260 6.155648 7.268961 7.578395 0.000000 2.852645 5.613883 10.948498 8.694027 4.480721 2.547222 4.936100 4.202142 8.550206 5.111791 2.732160 6.093047 6.463659 3.927831 2.824926 4.863291 2.159899 6.875762 7.110566 6.194662 7.705190 3.401321 1.080473 7.263530 2.144607 3.847206 3.407374 9.269622 5.862299 6.667073 4.471994 7.953604 6.858230 7.731875 8.070885 8.534406 4.304263 0.000000 8.777046 6.183956 4.779286 3.600870 3.010059 5.741493 2.778810 4.420660 2.127562 3.542630 3.929916 2.948618 4.068871 2.973305 4.641106 5.561738 4.758910 5.298787 2.165310 5.975086 3.908545 4.523609 6.140937 1.080563 7.078511 5.760529 6.957274 3.189359 3.607647 3.774911 6.299966 5.945714 6.998503 2.993635 4.481391 4.635117 3.621368 6.621575 0.000000 2.868821 2.870669 11.769664 10.351330 6.004566 6.095702 7.601682 7.652168 9.514936 8.241666 5.390050 8.514416 9.640371 6.196836 6.197805 8.544499 3.908521 10.339138 8.934022 9.867165 10.565047 3.416713 3.417656 8.621870 2.162220 2.162985 1.081230 10.381898 8.160465 9.434341 8.224171 11.404491 10.614999 10.186906 11.017613 11.427102 4.299658 4.300138 7.904504 0.000000 C19H12Cl3N3O2S 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 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4775,-.0593,1.099;-3.4595,-3.9024,-1.2728;6.0481,-3.094,-.2662;4.4392,-1.0742,1.31;-.0267,-.9587,1.013;-2.5527,2.6496,-.6452;.9757,1.0268,.5128;-.2641,2.8352,-.3081;3.7473,-1.962,-1.0167;.9678,2.2929,-.019;-1.4064,.7035,.0663;2.1047,.5254,1.3185;2.1302,3.0703,-.3049;-.1756,.1731,.5431;-1.5393,2.0436,-.2996;-.4056,4.1357,-.7005;-2.5932,-.1822,.0213;1.9455,4.389,-.6876;2.9562,-.4806,.5979;.676,4.9485,-.8532;3.5492,2.5492,-.3076;-2.4893,-1.468,-.5299;-3.8317,.2444,.5212;2.7733,-1.0679,-.6154;-4.9245,-.6094,.46;-3.6069,-2.2885,-.5695;-4.846,-1.8876,-.0809;4.6632,-2.0606,-.1179;1.6702,.0604,2.2043;2.6906,1.3694,1.6681;-1.4237,4.4388,-.8856;2.8228,4.9895,-.8986;.5407,5.9795,-1.1496;3.613,1.5317,-.6879;4.0159,2.5791,.68;4.147,3.1836,-.9631;-1.5452,-1.8194,-.9216;-3.9366,1.2291,.9534;1.9343,-.8778,-1.2693;-5.7076,-2.5396,-.1197; 0.1768426 0.0788279 0.0580941 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= 720 RedAO= T EigKep= 1.05D-06 NBF= 720 NBsUse= 716 1.00D-06 EigRej= 7.36D-07 NBFU= 716 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= 720 719 719 719 720 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.18649837034 -2825.18649837 1 2.817000891906e+03 -1.283873174743e+04 4.108837479546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 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. PT1341S Thu Nov 2 16:18:38 2023 -101.58299 -101.55903 -101.55882 -88.90728 -19.10744 -19.10104 -14.42424 -14.39426 -14.33988 -10.31150 -10.30149 -10.29581 -10.29228 -10.24596 -10.24580 -10.24341 -10.24070 -10.23002 -10.22589 -10.21716 -10.21449 -10.20637 -10.20220 -10.19468 -10.18762 -10.18748 -10.18618 -10.17843 -9.49725 -9.47358 -9.47338 -7.99330 -7.26219 -7.25193 -7.25157 -7.23809 -7.23789 -7.22849 -7.22828 -7.22814 -7.22793 -5.95626 -5.95261 -5.94896 -1.07812 -1.05696 -1.02122 -1.00081 -0.96358 -0.91083 -0.88383 -0.87546 -0.86434 -0.84432 -0.83787 -0.81052 -0.79901 -0.76929 -0.75165 -0.73904 -0.73543 -0.70999 -0.68874 -0.66280 -0.64334 -0.62180 -0.61183 -0.59959 -0.58838 -0.57160 -0.55833 -0.54377 -0.52563 -0.52480 -0.50284 -0.50111 -0.48793 -0.48519 -0.47252 -0.46629 -0.46368 -0.45601 -0.45455 -0.45141 -0.44613 -0.44179 -0.43940 -0.43351 -0.42562 -0.41709 -0.41274 -0.40787 -0.39857 -0.39238 -0.38548 -0.38223 -0.37899 -0.37760 -0.36709 -0.35600 -0.34710 -0.34091 -0.32857 -0.32698 -0.31981 -0.31886 -0.30929 -0.30426 -0.30034 -0.28172 -0.27510 -0.26019 -0.25292 -0.25186 -0.22324 -0.08604 -0.05297 -0.04805 -0.03062 -0.02677 -0.02357 -0.01263 -0.00631 -0.00390 -0.00078 0.00812 0.01200 0.01768 0.01904 0.02185 0.02494 0.03021 0.03406 0.03756 0.04142 0.04670 0.04719 0.04928 0.05449 0.05911 0.06077 0.06316 0.06491 0.06797 0.07018 0.07461 0.07774 0.08048 0.08306 0.08705 0.09105 0.09274 0.09553 0.09948 0.10226 0.10416 0.10566 0.10611 0.10935 0.11133 0.11353 0.11611 0.11785 0.12005 0.12538 0.12911 0.13069 0.13468 0.13587 0.13896 0.14113 0.14434 0.15038 0.15223 0.15337 0.15412 0.15576 0.15947 0.16349 0.16404 0.16571 0.16721 0.17085 0.17418 0.17684 0.17893 0.18013 0.18511 0.18737 0.19083 0.19159 0.19310 0.19528 0.20050 0.20249 0.20553 0.20748 0.20907 0.21073 0.21144 0.21286 0.21415 0.21644 0.22297 0.22597 0.22922 0.23133 0.23192 0.23694 0.23921 0.24123 0.24367 0.24494 0.24883 0.24891 0.25205 0.25530 0.25572 0.25963 0.26521 0.26701 0.27150 0.27327 0.27613 0.27885 0.28107 0.28394 0.28433 0.28653 0.29078 0.29342 0.29399 0.29832 0.30507 0.30621 0.30829 0.31082 0.31283 0.31750 0.32000 0.32313 0.32606 0.32932 0.33308 0.33598 0.33807 0.34094 0.34635 0.34981 0.35109 0.35282 0.35421 0.36102 0.36437 0.36540 0.37156 0.37505 0.38376 0.38482 0.38940 0.39217 0.39600 0.40183 0.40662 0.41391 0.41829 0.42453 0.42735 0.43407 0.43744 0.44761 0.45542 0.45968 0.46495 0.46658 0.46766 0.47440 0.47481 0.47755 0.48377 0.49300 0.49710 0.49971 0.50680 0.51311 0.51809 0.52068 0.52753 0.53197 0.53907 0.55083 0.55598 0.56234 0.56547 0.56881 0.57368 0.57787 0.58099 0.59200 0.59326 0.59829 0.60564 0.60650 0.61059 0.62239 0.62595 0.63708 0.63773 0.64548 0.64725 0.65130 0.65537 0.66145 0.66564 0.66917 0.67327 0.68032 0.68725 0.68857 0.69352 0.69613 0.69972 0.70661 0.70770 0.71234 0.71809 0.72101 0.72350 0.72962 0.73200 0.73961 0.74340 0.74976 0.75393 0.76271 0.76525 0.76693 0.77480 0.78298 0.78963 0.79659 0.80163 0.80903 0.81771 0.82046 0.82953 0.83110 0.83764 0.84472 0.84782 0.85227 0.85367 0.85724 0.85855 0.86493 0.86723 0.86871 0.87224 0.87744 0.88225 0.88398 0.88637 0.89371 0.89736 0.90471 0.91161 0.91375 0.91718 0.92020 0.92740 0.93238 0.93972 0.94302 0.94762 0.94996 0.95284 0.95699 0.96183 0.96365 0.96968 0.97243 0.97731 0.98319 0.99023 1.00392 1.00681 1.01043 1.01366 1.02248 1.02929 1.03736 1.05302 1.06131 1.06959 1.07035 1.08292 1.08956 1.09178 1.10474 1.11644 1.11911 1.12426 1.13257 1.13908 1.14436 1.16042 1.17558 1.18200 1.18720 1.19526 1.20467 1.20793 1.22618 1.23272 1.23792 1.24434 1.24723 1.25053 1.25308 1.27170 1.28155 1.28547 1.30673 1.31745 1.32134 1.32934 1.34290 1.35305 1.36052 1.36701 1.37777 1.38454 1.39406 1.39825 1.41861 1.42495 1.44655 1.45914 1.46224 1.47569 1.48267 1.50148 1.50503 1.50838 1.53043 1.53728 1.54050 1.54484 1.54744 1.55709 1.56490 1.56982 1.57539 1.58829 1.59584 1.59993 1.61299 1.61598 1.62307 1.63769 1.65056 1.65608 1.66433 1.66906 1.67341 1.68368 1.69316 1.69850 1.71080 1.72088 1.72931 1.73814 1.74571 1.75027 1.75569 1.76748 1.78982 1.79240 1.80504 1.81940 1.82248 1.82914 1.84051 1.84503 1.85596 1.87487 1.87853 1.88472 1.89442 1.89759 1.90443 1.90960 1.91997 1.92638 1.92882 1.93372 1.94220 1.94891 1.95920 1.97496 1.97752 1.99129 1.99513 2.00090 2.00568 2.01345 2.02004 2.03654 2.04510 2.05235 2.06300 2.06918 2.08913 2.11057 2.12898 2.13489 2.14421 2.15278 2.16265 2.17511 2.18541 2.19378 2.21215 2.21687 2.24622 2.25999 2.26936 2.27198 2.27783 2.28003 2.28977 2.30700 2.31060 2.31268 2.33667 2.34971 2.35878 2.36932 2.37313 2.39251 2.41875 2.42974 2.43936 2.44581 2.45173 2.46001 2.46428 2.47179 2.49645 2.52082 2.52564 2.54007 2.54338 2.54791 2.55336 2.57484 2.57845 2.59766 2.61087 2.61500 2.64101 2.64694 2.65118 2.65768 2.67804 2.68794 2.70012 2.70955 2.72601 2.74290 2.74830 2.75239 2.75748 2.76197 2.76916 2.77288 2.77689 2.77987 2.79376 2.79491 2.80256 2.80746 2.81442 2.82476 2.83118 2.83844 2.84801 2.85007 2.87694 2.88962 2.90413 2.91225 2.91490 2.92976 2.93520 2.94380 2.94924 2.95949 2.96340 2.97623 2.98711 3.00407 3.02945 3.04024 3.05547 3.08900 3.09619 3.12091 3.15205 3.16951 3.17622 3.21178 3.22870 3.23357 3.24317 3.25906 3.27030 3.28556 3.30530 3.33521 3.35348 3.36007 3.37128 3.38404 3.40729 3.41673 3.44430 3.50760 3.52294 3.54505 3.59098 3.59459 3.62936 3.65523 3.65570 3.67697 3.71890 3.73682 3.73947 3.75116 3.80960 3.81744 3.82835 3.85486 3.86646 3.88316 3.93980 3.94807 3.98338 4.00851 4.03851 4.11013 4.12021 4.14316 4.22746 4.26994 4.30086 4.38437 4.41155 4.43551 4.83611 4.87943 4.89348 4.97780 5.08273 5.10337 5.14487 5.26288 5.30286 5.34154 5.80006 5.83085 7.98587 9.76434 9.76929 9.79363 17.29148 17.44941 17.50154 23.53342 23.64994 23.69769 23.73711 23.79506 23.86142 23.87264 23.90095 23.92123 23.93818 23.96962 23.98673 24.04339 24.06653 24.07992 24.08916 24.12037 24.15172 24.16702 25.81255 25.82900 25.83744 25.94464 26.09725 26.17979 26.55359 26.60872 26.61203 35.55485 35.58986 35.61249 50.05358 50.07649 189.16067 215.75506 215.75916 215.78852 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 Cl S O O N N N C C C C 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 0.369190 0.372970 0.620540 -0.083144 -0.340301 -0.389028 0.380134 0.166142 -0.036483 -0.379315 2.107176 -1.237609 0.828012 -1.435915 -1.015734 0.557579 0.793937 -0.233299 0.826785 -0.677046 -1.043090 -1.226037 -1.575717 -0.121176 0.996684 0.804779 -0.810779 -0.667842 0.249887 0.226380 0.217876 0.183860 0.185523 0.233795 0.209429 0.182028 0.192488 0.183604 0.186139 0.197580 -0.00000 10.5876 12.5113 1.1352 16.4292 -209.3954 -166.7886 -191.3560 29.2671 6.3700 -5.1331 -20.2154 22.3914 -2.1760 29.2671 6.3700 -5.1331 156.2799 220.7546 16.2091 76.1936 41.9480 34.0331 19.9392 14.9738 -22.3654 -26.1020 -15601.0971 -5636.5296 -922.2119 326.3034 161.3055 220.9575 -253.5355 38.6484 10.6400 -3551.1720 -2736.1309 -1268.9352 -56.7339 -58.3256 5.7043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2023-11-02T00:00:00.000 0 Wavefunction Dicloromezotiaz CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.1864984 RMSD=6.116e-09 Dipole=-4.8930332,1.325675,-4.0100976 Quadrupole=-7.1300959,2.9986598,4.1314361,-11.6854564,23.8529276,-4.3959122 PG=C01 [X(C19H12Cl3N3O2S1)] 0 6.446484147 0.36237569 -1.1344183472 0 3.8929018213 -0.276333801 3.6168790966 0 -5.3962816938 -2.6405841223 3.1893944665 0 -3.9898974942 -2.5740396859 0.5116478966 0 0.3066218455 -1.3529893363 0.2031032261 0 1.9070555993 2.4103941269 -2.1262156645 0 -1.0930823924 -0.1143946818 -1.1022427044 0 -0.3152446392 1.7579280739 -2.2729059436 0 -3.4527282001 -0.9597603145 2.4574530781 0 -1.3818612683 0.9846774829 -1.8733217421 0 1.2312148866 0.5767366468 -0.7888736107 0 -2.0006312038 -1.274423272 -1.0254873792 0 -2.6922392013 1.3867491035 -2.2713123831 0 0.187591048 -0.3459880146 -0.5010156399 0 1.072257641 1.6019229536 -1.7221477531 0 -0.4620415489 2.7864234332 -3.1594751556 0 2.5426263365 0.3983689768 -0.1229631883 0 -2.7989221361 2.4253993943 -3.1819440056 0 -2.7418136186 -1.3714945198 0.2774788895 0 -1.6830278797 3.1127001293 -3.6660590822 0 -3.982498281 0.8285013564 -1.715528429 0 2.6026917459 0.1688979361 1.2596409088 0 3.7374666723 0.4577768176 -0.8541082416 0 -2.6126885061 -0.6305082661 1.4109829972 0 4.9493984263 0.2901894352 -0.1983579926 0 3.8354804503 0.0056446325 1.8737890985 0 5.0341432692 0.0612432125 1.1701975249 0 -4.2131570159 -1.9448730022 2.1291981963 0 -1.3796671192 -2.1620350839 -1.1530572972 0 -2.6795080095 -1.247664213 -1.8717688687 0 0.4525402602 3.3056463973 -3.3976848472 0 -3.7898686983 2.7320355204 -3.4963862243 0 -1.774941506 3.9206475707 -4.378805353 0 -3.9098613662 0.6042718504 -0.653295019 0 -4.316640567 -0.0718143117 -2.2369580161 0 -4.7637193634 1.5790610545 -1.8407899618 0 1.6952349297 0.1188610793 1.8445598947 0 3.7174148957 0.6303289721 -1.9205252352 0 -1.9124253595 0.1828395805 1.5363385882 0 5.9870638889 -0.0678113455 1.6645109556 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4465,.3624,-1.1344;3.8929,-.2763,3.6169;-5.3963,-2.6406,3.1894;-3.9899,-2.574,.5116;.3066,-1.353,.2031;1.9071,2.4104,-2.1262;-1.0931,-.1144,-1.1022;-.3152,1.7579,-2.2729;-3.4527,-.9598,2.4575;-1.3819,.9847,-1.8733;1.2312,.5767,-.7889;-2.0006,-1.2744,-1.0255;-2.6922,1.3867,-2.2713;.1876,-.346,-.501;1.0723,1.6019,-1.7221;-.462,2.7864,-3.1595;2.5426,.3984,-.123;-2.7989,2.4254,-3.1819;-2.7418,-1.3715,.2775;-1.683,3.1127,-3.6661;-3.9825,.8285,-1.7155;2.6027,.1689,1.2596;3.7375,.4578,-.8541;-2.6127,-.6305,1.411;4.9494,.2902,-.1984;3.8355,.0056,1.8738;5.0341,.0612,1.1702;-4.2132,-1.9449,2.1292;-1.3797,-2.162,-1.1531;-2.6795,-1.2477,-1.8718;.4525,3.3056,-3.3977;-3.7899,2.732,-3.4964;-1.7749,3.9206,-4.3788;-3.9099,.6043,-.6533;-4.3166,-.0718,-2.237;-4.7637,1.5791,-1.8408;1.6952,.1189,1.8446;3.7174,.6303,-1.9205;-1.9124,.1828,1.5363;5.9871,-.0678,1.6645; oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Dicloromezotiaz CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 748 A 720 A 720 1169 748 115 115 3087.7611643250 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 -0.0505061390 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.431718 0.000000 12.960101 9.594861 0.000000 10.965862 8.778407 3.025338 0.000000 6.513782 5.066997 6.564979 4.477303 0.000000 5.077839 6.644188 10.349243 8.159471 4.706397 0.000000 7.554694 6.867050 6.581588 4.128684 2.279740 4.052642 0.000000 6.997478 7.519061 8.660287 6.326354 4.024319 2.320743 2.341170 0.000000 10.613387 7.467906 2.671761 2.584687 4.401072 7.816345 4.353620 6.293324 0.000000 7.887727 7.717226 7.408724 5.015416 3.553477 3.593549 1.373286 1.376683 5.179280 0.000000 5.231098 5.217563 8.372663 6.235284 2.358545 2.368025 2.445040 2.447264 5.902439 2.858428 0.000000 8.604925 7.568453 5.582299 2.830012 2.615153 5.482654 1.474857 3.686697 3.786618 2.491031 3.731971 0.000000 9.265966 8.988922 7.304148 5.011650 4.756266 4.714066 2.485449 2.405801 5.333448 1.427287 4.271678 3.018649 0.000000 6.330618 5.539967 7.075587 4.841602 1.234505 3.632558 1.433609 2.796230 4.730875 2.473272 1.422475 2.434210 3.798651 0.000000 5.546550 6.323693 9.163193 6.932094 3.608919 1.230359 2.831736 1.500945 6.671340 2.535063 1.395448 4.266304 3.810422 2.463363 0.000000 7.596354 8.617714 9.700891 7.393070 5.388183 2.611828 3.611809 1.365781 7.384306 2.397196 3.656444 4.838557 2.778795 4.159499 2.413095 0.000000 4.032920 4.032975 9.123224 7.204985 2.858897 2.909504 3.800039 3.825975 6.666884 4.336948 1.481571 4.924832 5.744225 2.498636 2.483529 4.894000 0.000000 9.691541 9.914831 8.544262 6.328936 5.948039 4.822967 3.699405 2.727732 6.609808 2.407537 5.038486 4.356175 1.385433 4.877215 4.218430 2.364710 6.480614 0.000000 9.456457 7.508024 4.139570 1.748903 3.049399 6.456966 2.490431 4.710200 2.329638 3.467991 4.551666 1.502164 3.755889 3.199864 5.233245 5.856475 5.587314 5.136854 0.000000 8.947763 9.778432 9.689467 7.423873 6.234702 3.969011 4.163572 2.376366 7.564005 2.798766 4.816858 5.130336 2.437772 5.047696 3.694975 1.361577 6.146322 1.397129 6.064695 0.000000 10.455555 9.574819 6.171840 4.066652 5.180405 6.112110 3.100628 3.824036 4.570811 2.610096 5.301404 2.970900 1.511722 4.499346 5.113588 4.279259 6.730418 2.470083 3.217353 3.782816 0.000000 4.532515 2.723866 8.694867 7.179515 2.950313 4.119738 4.395167 4.849563 6.275088 5.133967 2.498738 5.338124 6.479744 3.032776 3.645114 5.981021 1.402804 7.348259 5.648114 7.162115 7.256131 0.000000 2.725152 4.533520 10.458256 8.412453 4.020854 2.963339 4.870642 4.486407 8.042061 5.246326 2.509921 5.996303 6.649254 3.656820 3.027524 5.326648 1.402051 7.212124 6.826990 6.658637 7.776718 2.416423 0.000000 9.462214 6.878526 3.866723 2.546139 3.240883 6.495148 2.981925 4.955191 1.381728 3.861401 4.590469 2.593382 4.199399 3.402684 5.327202 6.098343 5.476208 5.519804 1.360355 6.375910 3.712164 5.278461 6.829310 0.000000 1.767112 3.999146 11.273837 9.413763 4.941314 4.179444 6.123093 5.845894 8.900081 6.585793 3.775673 7.171825 7.993385 4.813640 4.367471 6.654553 2.410382 8.573061 7.883042 7.998787 9.075812 2.765412 1.388118 7.786066 0.000000 3.999239 1.766684 9.693234 8.351451 4.133996 5.049919 5.758638 6.123242 7.375002 6.497692 3.768039 6.641128 7.854963 4.366972 4.807730 7.178800 2.410959 8.685099 6.906918 8.414134 8.641822 1.386938 2.766849 6.495981 2.369720 0.000000 2.719677 2.720779 10.962244 9.423997 5.028398 5.115030 6.537410 6.584045 8.644447 7.161065 4.308823 7.489532 8.561422 5.142748 5.141585 7.508710 2.827291 9.267539 7.957084 8.821630 9.498206 2.435477 2.436478 7.681831 1.390159 1.391016 0.000000 11.384311 8.408651 1.734305 1.749904 4.948593 8.633302 4.850539 6.948595 1.287032 5.711275 6.671945 3.911114 5.725154 5.370386 7.439639 8.026587 7.496908 7.021935 2.433614 8.097259 4.746233 7.188877 8.825263 2.192005 9.714188 8.285549 9.510875 0.000000 8.223238 7.355824 5.934567 3.123186 2.310259 5.714603 2.068222 4.213451 4.333455 3.228093 3.801343 1.090745 3.945530 2.485857 4.528044 5.418025 4.795951 5.212986 2.127635 5.850644 4.004299 5.207067 5.756548 3.231133 6.854336 6.407683 7.174778 4.341546 0.000000 9.296217 8.617732 5.910707 3.026065 3.637741 5.872197 2.096000 3.845028 4.407144 2.582100 4.449141 1.085257 2.664570 3.303368 4.713627 4.780085 5.747907 3.901566 2.153714 4.819256 2.456147 6.301905 6.717271 3.340929 7.960246 7.618731 8.394475 4.341188 1.744192 0.000000 7.050715 8.594811 10.628076 8.341993 5.889809 2.129255 4.399396 2.061566 8.229669 3.328004 3.854761 5.711603 3.852339 4.668546 2.468633 1.078330 4.852270 3.375409 6.751768 2.160996 5.351212 6.012739 5.036952 6.929086 6.288911 7.079741 7.237595 8.937736 6.187962 5.733305 0.000000 10.769266 10.893750 8.726126 6.652727 6.866941 5.868200 4.594208 3.810355 7.013645 3.389115 6.098132 5.035715 2.124945 5.853773 5.297674 3.345280 7.544964 1.083916 5.672692 2.147667 2.613810 8.369845 8.295460 6.064217 9.654760 9.716889 10.333118 7.328018 5.937355 4.439628 4.282150 0.000000 9.527811 10.661617 10.650893 8.426359 7.289584 4.572978 5.242362 3.353041 8.565499 3.879675 5.753810 6.187442 3.421053 6.090400 4.532202 2.120598 7.011421 2.171815 7.114956 1.081311 4.639797 8.064203 7.402811 7.411915 8.710517 9.268172 9.594273 9.094137 6.896428 5.815060 2.510478 2.500279 0.000000 10.370337 8.938287 5.244502 3.386025 4.726840 6.266426 2.941476 4.107960 3.511684 2.832659 5.142937 2.704290 2.170911 4.208955 5.192231 4.788547 6.477518 3.308286 2.476758 4.508630 1.088069 6.801634 7.651367 2.732871 8.876491 8.169139 9.144136 3.785815 3.782076 2.535373 5.818904 3.553160 5.425464 0.000000 10.828156 10.084931 6.099959 3.731317 5.382366 6.701344 3.417707 4.400048 4.855130 3.140276 5.770292 2.877122 2.183407 4.834953 5.666273 4.886563 7.193024 3.071245 3.239080 4.372571 1.092753 7.756372 8.189102 4.064857 9.494547 9.130242 9.953068 4.752092 3.764263 2.048460 5.958155 3.118529 5.194949 1.769336 0.000000 11.298139 10.400276 6.596082 4.835391 6.203449 6.728434 4.109358 4.472991 5.161318 3.433848 6.168502 4.054842 2.124468 5.478712 5.837228 4.658443 7.597871 2.524958 4.157035 3.895422 1.090567 8.115741 8.631395 4.481424 9.934960 9.498420 10.361850 5.336856 5.091226 3.512161 5.710900 2.240253 4.566984 1.757678 1.755625 0.000000 5.613197 2.850795 7.727401 6.430327 2.605565 4.589450 4.063590 4.866425 5.295336 4.903142 2.712920 4.882401 6.147998 2.826800 3.912669 6.067133 2.160404 7.126241 4.936021 7.123388 6.739026 1.080792 3.401233 4.394058 3.846095 2.143437 3.406816 6.264911 4.862429 5.900582 6.259474 8.089546 8.076260 6.155648 7.268961 7.578395 0.000000 2.852645 5.613883 10.948498 8.694027 4.480721 2.547222 4.936100 4.202142 8.550206 5.111791 2.732160 6.093047 6.463659 3.927831 2.824926 4.863291 2.159899 6.875762 7.110566 6.194662 7.705190 3.401321 1.080473 7.263530 2.144607 3.847206 3.407374 9.269622 5.862299 6.667073 4.471994 7.953604 6.858230 7.731875 8.070885 8.534406 4.304263 0.000000 8.777046 6.183956 4.779286 3.600870 3.010059 5.741493 2.778810 4.420660 2.127562 3.542630 3.929916 2.948618 4.068871 2.973305 4.641106 5.561738 4.758910 5.298787 2.165310 5.975086 3.908545 4.523609 6.140937 1.080563 7.078511 5.760529 6.957274 3.189359 3.607647 3.774911 6.299966 5.945714 6.998503 2.993635 4.481391 4.635117 3.621368 6.621575 0.000000 2.868821 2.870669 11.769664 10.351330 6.004566 6.095702 7.601682 7.652168 9.514936 8.241666 5.390050 8.514416 9.640371 6.196836 6.197805 8.544499 3.908521 10.339138 8.934022 9.867165 10.565047 3.416713 3.417656 8.621870 2.162220 2.162985 1.081230 10.381898 8.160465 9.434341 8.224171 11.404491 10.614999 10.186906 11.017613 11.427102 4.299658 4.300138 7.904504 0.000000 C19H12Cl3N3O2S 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 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4775,-.0593,1.099;-3.4595,-3.9024,-1.2728;6.0481,-3.094,-.2662;4.4392,-1.0742,1.31;-.0267,-.9587,1.013;-2.5527,2.6496,-.6452;.9757,1.0268,.5128;-.2641,2.8352,-.3081;3.7473,-1.962,-1.0167;.9678,2.2929,-.019;-1.4064,.7035,.0663;2.1047,.5254,1.3185;2.1302,3.0703,-.3049;-.1756,.1731,.5431;-1.5393,2.0436,-.2996;-.4056,4.1357,-.7005;-2.5932,-.1822,.0213;1.9455,4.389,-.6876;2.9562,-.4806,.5979;.676,4.9485,-.8532;3.5492,2.5492,-.3076;-2.4893,-1.468,-.5299;-3.8317,.2444,.5212;2.7733,-1.0679,-.6154;-4.9245,-.6094,.46;-3.6069,-2.2885,-.5695;-4.846,-1.8876,-.0809;4.6632,-2.0606,-.1179;1.6702,.0604,2.2043;2.6906,1.3694,1.6681;-1.4237,4.4388,-.8856;2.8228,4.9895,-.8986;.5407,5.9795,-1.1496;3.613,1.5317,-.6879;4.0159,2.5791,.68;4.147,3.1836,-.9631;-1.5452,-1.8194,-.9216;-3.9366,1.2291,.9534;1.9343,-.8778,-1.2693;-5.7076,-2.5396,-.1197; 0.1768426 0.0788279 0.0580941 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= 720 RedAO= T EigKep= 1.05D-06 NBF= 720 NBsUse= 716 1.00D-06 EigRej= 7.36D-07 NBFU= 716 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= 720 719 719 719 720 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.18649837034 -2825.18649837 1 2.817000891906e+03 -1.283873174743e+04 4.108837479546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245588062 LenY= 4245027810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.1863 389.12 0.2374 0.000 115 116 0.70263 -2825.06940364 2 Singlet-A 3.9276 315.67 0.0309 0.000 112 116 -0.22603 113 116 0.43537 114 116 0.30034 115 117 -0.27365 115 118 -0.29449 3 Singlet-A 4.0200 308.42 0.0017 0.000 112 116 0.19580 114 116 0.61366 115 117 0.18541 115 118 0.16704 4 Singlet-A 4.0416 306.77 0.0043 0.000 112 116 0.25670 113 116 0.53739 114 116 -0.13370 115 117 0.26721 115 118 0.21275 5 Singlet-A 4.1906 295.86 0.0240 0.000 112 116 -0.30672 115 117 0.56023 115 118 -0.29356 6 Singlet-A 4.2697 290.38 0.1881 0.000 112 116 -0.47556 115 118 0.48712 7 Singlet-A 4.4645 277.71 0.0096 0.000 109 116 0.13328 110 116 0.54399 111 116 0.40384 8 Singlet-A 4.5246 274.02 0.1074 0.000 110 116 -0.20117 111 116 0.11938 115 119 0.64168 9 Singlet-A 4.5360 273.33 0.0071 0.000 114 119 0.16856 115 120 0.64959 10 Singlet-A 4.7005 263.77 0.0736 0.000 110 116 -0.35380 111 116 0.55158 115 119 -0.21308 PT58840.500S Thu Nov 2 16:59:50 2023 -101.58299 -101.55903 -101.55882 -88.90728 -19.10744 -19.10104 -14.42424 -14.39426 -14.33988 -10.31150 -10.30149 -10.29581 -10.29228 -10.24596 -10.24580 -10.24341 -10.24070 -10.23002 -10.22589 -10.21716 -10.21449 -10.20637 -10.20220 -10.19468 -10.18762 -10.18748 -10.18618 -10.17843 -9.49725 -9.47358 -9.47338 -7.99330 -7.26219 -7.25193 -7.25157 -7.23809 -7.23789 -7.22849 -7.22828 -7.22814 -7.22793 -5.95626 -5.95261 -5.94896 -1.07812 -1.05696 -1.02122 -1.00081 -0.96358 -0.91083 -0.88383 -0.87546 -0.86434 -0.84432 -0.83787 -0.81052 -0.79901 -0.76929 -0.75165 -0.73904 -0.73543 -0.70999 -0.68874 -0.66280 -0.64334 -0.62180 -0.61183 -0.59959 -0.58838 -0.57160 -0.55833 -0.54377 -0.52563 -0.52480 -0.50284 -0.50111 -0.48793 -0.48519 -0.47252 -0.46629 -0.46368 -0.45601 -0.45455 -0.45141 -0.44613 -0.44179 -0.43940 -0.43351 -0.42562 -0.41709 -0.41274 -0.40787 -0.39857 -0.39238 -0.38548 -0.38223 -0.37899 -0.37760 -0.36709 -0.35600 -0.34710 -0.34091 -0.32857 -0.32698 -0.31981 -0.31886 -0.30929 -0.30426 -0.30034 -0.28172 -0.27510 -0.26019 -0.25292 -0.25186 -0.22324 -0.08604 -0.05297 -0.04805 -0.03062 -0.02677 -0.02357 -0.01263 -0.00631 -0.00390 -0.00078 0.00812 0.01200 0.01768 0.01904 0.02185 0.02494 0.03021 0.03406 0.03756 0.04142 0.04670 0.04719 0.04928 0.05449 0.05911 0.06077 0.06316 0.06491 0.06797 0.07018 0.07461 0.07774 0.08048 0.08306 0.08705 0.09105 0.09274 0.09553 0.09948 0.10226 0.10416 0.10566 0.10611 0.10935 0.11133 0.11353 0.11611 0.11785 0.12005 0.12538 0.12911 0.13069 0.13468 0.13587 0.13896 0.14113 0.14434 0.15038 0.15223 0.15337 0.15412 0.15576 0.15947 0.16349 0.16404 0.16571 0.16721 0.17085 0.17418 0.17684 0.17893 0.18013 0.18511 0.18737 0.19083 0.19159 0.19310 0.19528 0.20050 0.20249 0.20553 0.20748 0.20907 0.21073 0.21144 0.21286 0.21415 0.21644 0.22297 0.22597 0.22922 0.23133 0.23192 0.23694 0.23921 0.24123 0.24367 0.24494 0.24883 0.24891 0.25205 0.25530 0.25572 0.25963 0.26521 0.26701 0.27150 0.27327 0.27613 0.27885 0.28107 0.28394 0.28433 0.28653 0.29078 0.29342 0.29399 0.29832 0.30507 0.30621 0.30829 0.31082 0.31283 0.31750 0.32000 0.32313 0.32606 0.32932 0.33308 0.33598 0.33807 0.34094 0.34635 0.34981 0.35109 0.35282 0.35421 0.36102 0.36437 0.36540 0.37156 0.37505 0.38376 0.38482 0.38940 0.39217 0.39600 0.40183 0.40662 0.41391 0.41829 0.42453 0.42735 0.43407 0.43744 0.44761 0.45542 0.45968 0.46495 0.46658 0.46766 0.47440 0.47481 0.47755 0.48377 0.49300 0.49710 0.49971 0.50680 0.51311 0.51809 0.52068 0.52753 0.53197 0.53907 0.55083 0.55598 0.56234 0.56547 0.56881 0.57368 0.57787 0.58099 0.59200 0.59326 0.59829 0.60564 0.60650 0.61059 0.62239 0.62595 0.63708 0.63773 0.64548 0.64725 0.65130 0.65537 0.66145 0.66564 0.66917 0.67327 0.68032 0.68725 0.68857 0.69352 0.69613 0.69972 0.70661 0.70770 0.71234 0.71809 0.72101 0.72350 0.72962 0.73200 0.73961 0.74340 0.74976 0.75393 0.76271 0.76525 0.76693 0.77480 0.78298 0.78963 0.79659 0.80163 0.80903 0.81771 0.82046 0.82953 0.83110 0.83764 0.84472 0.84782 0.85227 0.85367 0.85724 0.85855 0.86493 0.86723 0.86871 0.87224 0.87744 0.88225 0.88398 0.88637 0.89371 0.89736 0.90471 0.91161 0.91375 0.91718 0.92020 0.92740 0.93238 0.93972 0.94302 0.94762 0.94996 0.95284 0.95699 0.96183 0.96365 0.96968 0.97243 0.97731 0.98319 0.99023 1.00392 1.00681 1.01043 1.01366 1.02248 1.02929 1.03736 1.05302 1.06131 1.06959 1.07035 1.08292 1.08956 1.09178 1.10474 1.11644 1.11911 1.12426 1.13257 1.13908 1.14436 1.16042 1.17558 1.18200 1.18720 1.19526 1.20467 1.20793 1.22618 1.23272 1.23792 1.24434 1.24723 1.25053 1.25308 1.27170 1.28155 1.28547 1.30673 1.31745 1.32134 1.32934 1.34290 1.35305 1.36052 1.36701 1.37777 1.38454 1.39406 1.39825 1.41861 1.42495 1.44655 1.45914 1.46224 1.47569 1.48267 1.50148 1.50503 1.50838 1.53043 1.53728 1.54050 1.54484 1.54744 1.55709 1.56490 1.56982 1.57539 1.58829 1.59584 1.59993 1.61299 1.61598 1.62307 1.63769 1.65056 1.65608 1.66433 1.66906 1.67341 1.68368 1.69316 1.69850 1.71080 1.72088 1.72931 1.73814 1.74571 1.75027 1.75569 1.76748 1.78982 1.79240 1.80504 1.81940 1.82248 1.82914 1.84051 1.84503 1.85596 1.87487 1.87853 1.88472 1.89442 1.89759 1.90443 1.90960 1.91997 1.92638 1.92882 1.93372 1.94220 1.94891 1.95920 1.97496 1.97752 1.99129 1.99513 2.00090 2.00568 2.01345 2.02004 2.03654 2.04510 2.05235 2.06300 2.06918 2.08913 2.11057 2.12898 2.13489 2.14421 2.15278 2.16265 2.17511 2.18541 2.19378 2.21215 2.21687 2.24622 2.25999 2.26936 2.27198 2.27783 2.28003 2.28977 2.30700 2.31060 2.31268 2.33667 2.34971 2.35878 2.36932 2.37313 2.39251 2.41875 2.42974 2.43936 2.44581 2.45173 2.46001 2.46428 2.47179 2.49645 2.52082 2.52564 2.54007 2.54338 2.54791 2.55336 2.57484 2.57845 2.59766 2.61087 2.61500 2.64101 2.64694 2.65118 2.65768 2.67804 2.68794 2.70012 2.70955 2.72601 2.74290 2.74830 2.75239 2.75748 2.76197 2.76916 2.77288 2.77689 2.77987 2.79376 2.79491 2.80256 2.80746 2.81442 2.82476 2.83118 2.83844 2.84801 2.85007 2.87694 2.88962 2.90413 2.91225 2.91490 2.92976 2.93520 2.94380 2.94924 2.95949 2.96340 2.97623 2.98711 3.00407 3.02945 3.04024 3.05547 3.08900 3.09619 3.12091 3.15205 3.16951 3.17622 3.21178 3.22870 3.23357 3.24317 3.25906 3.27030 3.28556 3.30530 3.33521 3.35348 3.36007 3.37128 3.38404 3.40729 3.41673 3.44430 3.50760 3.52294 3.54505 3.59098 3.59459 3.62936 3.65523 3.65570 3.67697 3.71890 3.73682 3.73947 3.75116 3.80960 3.81744 3.82835 3.85486 3.86646 3.88316 3.93980 3.94807 3.98338 4.00851 4.03851 4.11013 4.12021 4.14316 4.22746 4.26994 4.30086 4.38437 4.41155 4.43551 4.83611 4.87943 4.89348 4.97780 5.08273 5.10337 5.14487 5.26288 5.30286 5.34154 5.80006 5.83085 7.98587 9.76434 9.76929 9.79363 17.29148 17.44941 17.50154 23.53342 23.64994 23.69769 23.73711 23.79506 23.86142 23.87264 23.90095 23.92123 23.93818 23.96962 23.98673 24.04339 24.06653 24.07992 24.08916 24.12037 24.15172 24.16702 25.81255 25.82900 25.83744 25.94464 26.09725 26.17979 26.55359 26.60872 26.61203 35.55485 35.58986 35.61249 50.05358 50.07649 189.16067 215.75506 215.75916 215.78852 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 Cl S O O N N N C C C C 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 0.369190 0.372970 0.620540 -0.083144 -0.340301 -0.389028 0.380134 0.166142 -0.036483 -0.379315 2.107176 -1.237609 0.828012 -1.435915 -1.015734 0.557579 0.793937 -0.233299 0.826785 -0.677046 -1.043090 -1.226037 -1.575717 -0.121176 0.996684 0.804779 -0.810779 -0.667842 0.249887 0.226380 0.217876 0.183860 0.185523 0.233795 0.209429 0.182028 0.192488 0.183604 0.186139 0.197580 -0.00000 10.5876 12.5113 1.1352 16.4292 -209.3954 -166.7886 -191.3560 29.2671 6.3700 -5.1331 -20.2154 22.3914 -2.1760 29.2671 6.3700 -5.1331 156.2799 220.7546 16.2091 76.1936 41.9480 34.0331 19.9392 14.9738 -22.3654 -26.1020 -15601.0971 -5636.5296 -922.2119 326.3034 161.3055 220.9575 -253.5355 38.6484 10.6400 -3551.1720 -2736.1309 -1268.9352 -56.7339 -58.3256 5.7043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2023-11-02T00:00:00.000 0 Electronic spectrum Dicloromezotiaz CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.1864984 RMSD=6.314e-09 PG=C01 [X(C19H12Cl3N3O2S1)] 0 6.446484147 0.36237569 -1.1344183472 0 3.8929018213 -0.276333801 3.6168790966 0 -5.3962816938 -2.6405841223 3.1893944665 0 -3.9898974942 -2.5740396859 0.5116478966 0 0.3066218455 -1.3529893363 0.2031032261 0 1.9070555993 2.4103941269 -2.1262156645 0 -1.0930823924 -0.1143946818 -1.1022427044 0 -0.3152446392 1.7579280739 -2.2729059436 0 -3.4527282001 -0.9597603145 2.4574530781 0 -1.3818612683 0.9846774829 -1.8733217421 0 1.2312148866 0.5767366468 -0.7888736107 0 -2.0006312038 -1.274423272 -1.0254873792 0 -2.6922392013 1.3867491035 -2.2713123831 0 0.187591048 -0.3459880146 -0.5010156399 0 1.072257641 1.6019229536 -1.7221477531 0 -0.4620415489 2.7864234332 -3.1594751556 0 2.5426263365 0.3983689768 -0.1229631883 0 -2.7989221361 2.4253993943 -3.1819440056 0 -2.7418136186 -1.3714945198 0.2774788895 0 -1.6830278797 3.1127001293 -3.6660590822 0 -3.982498281 0.8285013564 -1.715528429 0 2.6026917459 0.1688979361 1.2596409088 0 3.7374666723 0.4577768176 -0.8541082416 0 -2.6126885061 -0.6305082661 1.4109829972 0 4.9493984263 0.2901894352 -0.1983579926 0 3.8354804503 0.0056446325 1.8737890985 0 5.0341432692 0.0612432125 1.1701975249 0 -4.2131570159 -1.9448730022 2.1291981963 0 -1.3796671192 -2.1620350839 -1.1530572972 0 -2.6795080095 -1.247664213 -1.8717688687 0 0.4525402602 3.3056463973 -3.3976848472 0 -3.7898686983 2.7320355204 -3.4963862243 0 -1.774941506 3.9206475707 -4.378805353 0 -3.9098613662 0.6042718504 -0.653295019 0 -4.316640567 -0.0718143117 -2.2369580161 0 -4.7637193634 1.5790610545 -1.8407899618 0 1.6952349297 0.1188610793 1.8445598947 0 3.7174148957 0.6303289721 -1.9205252352 0 -1.9124253595 0.1828395805 1.5363385882 0 5.9870638889 -0.0678113455 1.6645109556 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C19H12Cl3N3O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.4465,.3624,-1.1344;3.8929,-.2763,3.6169;-5.3963,-2.6406,3.1894;-3.9899,-2.574,.5116;.3066,-1.353,.2031;1.9071,2.4104,-2.1262;-1.0931,-.1144,-1.1022;-.3152,1.7579,-2.2729;-3.4527,-.9598,2.4575;-1.3819,.9847,-1.8733;1.2312,.5767,-.7889;-2.0006,-1.2744,-1.0255;-2.6922,1.3867,-2.2713;.1876,-.346,-.501;1.0723,1.6019,-1.7221;-.462,2.7864,-3.1595;2.5426,.3984,-.123;-2.7989,2.4254,-3.1819;-2.7418,-1.3715,.2775;-1.683,3.1127,-3.6661;-3.9825,.8285,-1.7155;2.6027,.1689,1.2596;3.7375,.4578,-.8541;-2.6127,-.6305,1.411;4.9494,.2902,-.1984;3.8355,.0056,1.8738;5.0341,.0612,1.1702;-4.2132,-1.9449,2.1292;-1.3797,-2.162,-1.1531;-2.6795,-1.2477,-1.8718;.4525,3.3056,-3.3977;-3.7899,2.732,-3.4964;-1.7749,3.9206,-4.3788;-3.9099,.6043,-.6533;-4.3166,-.0718,-2.237;-4.7637,1.5791,-1.8408;1.6952,.1189,1.8446;3.7174,.6303,-1.9205;-1.9124,.1828,1.5363;5.9871,-.0678,1.6645; oldchk=/home/apulgar/almacen/pesticidas/G4/Dicloromezotiaz/gaussian/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Dicloromezotiaz CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1400 A 1232 A 1232 1821 1400 115 115 3087.7611643250 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 -0.0505061390 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.431718 0.000000 12.960101 9.594861 0.000000 10.965862 8.778407 3.025338 0.000000 6.513782 5.066997 6.564979 4.477303 0.000000 5.077839 6.644188 10.349243 8.159471 4.706397 0.000000 7.554694 6.867050 6.581588 4.128684 2.279740 4.052642 0.000000 6.997478 7.519061 8.660287 6.326354 4.024319 2.320743 2.341170 0.000000 10.613387 7.467906 2.671761 2.584687 4.401072 7.816345 4.353620 6.293324 0.000000 7.887727 7.717226 7.408724 5.015416 3.553477 3.593549 1.373286 1.376683 5.179280 0.000000 5.231098 5.217563 8.372663 6.235284 2.358545 2.368025 2.445040 2.447264 5.902439 2.858428 0.000000 8.604925 7.568453 5.582299 2.830012 2.615153 5.482654 1.474857 3.686697 3.786618 2.491031 3.731971 0.000000 9.265966 8.988922 7.304148 5.011650 4.756266 4.714066 2.485449 2.405801 5.333448 1.427287 4.271678 3.018649 0.000000 6.330618 5.539967 7.075587 4.841602 1.234505 3.632558 1.433609 2.796230 4.730875 2.473272 1.422475 2.434210 3.798651 0.000000 5.546550 6.323693 9.163193 6.932094 3.608919 1.230359 2.831736 1.500945 6.671340 2.535063 1.395448 4.266304 3.810422 2.463363 0.000000 7.596354 8.617714 9.700891 7.393070 5.388183 2.611828 3.611809 1.365781 7.384306 2.397196 3.656444 4.838557 2.778795 4.159499 2.413095 0.000000 4.032920 4.032975 9.123224 7.204985 2.858897 2.909504 3.800039 3.825975 6.666884 4.336948 1.481571 4.924832 5.744225 2.498636 2.483529 4.894000 0.000000 9.691541 9.914831 8.544262 6.328936 5.948039 4.822967 3.699405 2.727732 6.609808 2.407537 5.038486 4.356175 1.385433 4.877215 4.218430 2.364710 6.480614 0.000000 9.456457 7.508024 4.139570 1.748903 3.049399 6.456966 2.490431 4.710200 2.329638 3.467991 4.551666 1.502164 3.755889 3.199864 5.233245 5.856475 5.587314 5.136854 0.000000 8.947763 9.778432 9.689467 7.423873 6.234702 3.969011 4.163572 2.376366 7.564005 2.798766 4.816858 5.130336 2.437772 5.047696 3.694975 1.361577 6.146322 1.397129 6.064695 0.000000 10.455555 9.574819 6.171840 4.066652 5.180405 6.112110 3.100628 3.824036 4.570811 2.610096 5.301404 2.970900 1.511722 4.499346 5.113588 4.279259 6.730418 2.470083 3.217353 3.782816 0.000000 4.532515 2.723866 8.694867 7.179515 2.950313 4.119738 4.395167 4.849563 6.275088 5.133967 2.498738 5.338124 6.479744 3.032776 3.645114 5.981021 1.402804 7.348259 5.648114 7.162115 7.256131 0.000000 2.725152 4.533520 10.458256 8.412453 4.020854 2.963339 4.870642 4.486407 8.042061 5.246326 2.509921 5.996303 6.649254 3.656820 3.027524 5.326648 1.402051 7.212124 6.826990 6.658637 7.776718 2.416423 0.000000 9.462214 6.878526 3.866723 2.546139 3.240883 6.495148 2.981925 4.955191 1.381728 3.861401 4.590469 2.593382 4.199399 3.402684 5.327202 6.098343 5.476208 5.519804 1.360355 6.375910 3.712164 5.278461 6.829310 0.000000 1.767112 3.999146 11.273837 9.413763 4.941314 4.179444 6.123093 5.845894 8.900081 6.585793 3.775673 7.171825 7.993385 4.813640 4.367471 6.654553 2.410382 8.573061 7.883042 7.998787 9.075812 2.765412 1.388118 7.786066 0.000000 3.999239 1.766684 9.693234 8.351451 4.133996 5.049919 5.758638 6.123242 7.375002 6.497692 3.768039 6.641128 7.854963 4.366972 4.807730 7.178800 2.410959 8.685099 6.906918 8.414134 8.641822 1.386938 2.766849 6.495981 2.369720 0.000000 2.719677 2.720779 10.962244 9.423997 5.028398 5.115030 6.537410 6.584045 8.644447 7.161065 4.308823 7.489532 8.561422 5.142748 5.141585 7.508710 2.827291 9.267539 7.957084 8.821630 9.498206 2.435477 2.436478 7.681831 1.390159 1.391016 0.000000 11.384311 8.408651 1.734305 1.749904 4.948593 8.633302 4.850539 6.948595 1.287032 5.711275 6.671945 3.911114 5.725154 5.370386 7.439639 8.026587 7.496908 7.021935 2.433614 8.097259 4.746233 7.188877 8.825263 2.192005 9.714188 8.285549 9.510875 0.000000 8.223238 7.355824 5.934567 3.123186 2.310259 5.714603 2.068222 4.213451 4.333455 3.228093 3.801343 1.090745 3.945530 2.485857 4.528044 5.418025 4.795951 5.212986 2.127635 5.850644 4.004299 5.207067 5.756548 3.231133 6.854336 6.407683 7.174778 4.341546 0.000000 9.296217 8.617732 5.910707 3.026065 3.637741 5.872197 2.096000 3.845028 4.407144 2.582100 4.449141 1.085257 2.664570 3.303368 4.713627 4.780085 5.747907 3.901566 2.153714 4.819256 2.456147 6.301905 6.717271 3.340929 7.960246 7.618731 8.394475 4.341188 1.744192 0.000000 7.050715 8.594811 10.628076 8.341993 5.889809 2.129255 4.399396 2.061566 8.229669 3.328004 3.854761 5.711603 3.852339 4.668546 2.468633 1.078330 4.852270 3.375409 6.751768 2.160996 5.351212 6.012739 5.036952 6.929086 6.288911 7.079741 7.237595 8.937736 6.187962 5.733305 0.000000 10.769266 10.893750 8.726126 6.652727 6.866941 5.868200 4.594208 3.810355 7.013645 3.389115 6.098132 5.035715 2.124945 5.853773 5.297674 3.345280 7.544964 1.083916 5.672692 2.147667 2.613810 8.369845 8.295460 6.064217 9.654760 9.716889 10.333118 7.328018 5.937355 4.439628 4.282150 0.000000 9.527811 10.661617 10.650893 8.426359 7.289584 4.572978 5.242362 3.353041 8.565499 3.879675 5.753810 6.187442 3.421053 6.090400 4.532202 2.120598 7.011421 2.171815 7.114956 1.081311 4.639797 8.064203 7.402811 7.411915 8.710517 9.268172 9.594273 9.094137 6.896428 5.815060 2.510478 2.500279 0.000000 10.370337 8.938287 5.244502 3.386025 4.726840 6.266426 2.941476 4.107960 3.511684 2.832659 5.142937 2.704290 2.170911 4.208955 5.192231 4.788547 6.477518 3.308286 2.476758 4.508630 1.088069 6.801634 7.651367 2.732871 8.876491 8.169139 9.144136 3.785815 3.782076 2.535373 5.818904 3.553160 5.425464 0.000000 10.828156 10.084931 6.099959 3.731317 5.382366 6.701344 3.417707 4.400048 4.855130 3.140276 5.770292 2.877122 2.183407 4.834953 5.666273 4.886563 7.193024 3.071245 3.239080 4.372571 1.092753 7.756372 8.189102 4.064857 9.494547 9.130242 9.953068 4.752092 3.764263 2.048460 5.958155 3.118529 5.194949 1.769336 0.000000 11.298139 10.400276 6.596082 4.835391 6.203449 6.728434 4.109358 4.472991 5.161318 3.433848 6.168502 4.054842 2.124468 5.478712 5.837228 4.658443 7.597871 2.524958 4.157035 3.895422 1.090567 8.115741 8.631395 4.481424 9.934960 9.498420 10.361850 5.336856 5.091226 3.512161 5.710900 2.240253 4.566984 1.757678 1.755625 0.000000 5.613197 2.850795 7.727401 6.430327 2.605565 4.589450 4.063590 4.866425 5.295336 4.903142 2.712920 4.882401 6.147998 2.826800 3.912669 6.067133 2.160404 7.126241 4.936021 7.123388 6.739026 1.080792 3.401233 4.394058 3.846095 2.143437 3.406816 6.264911 4.862429 5.900582 6.259474 8.089546 8.076260 6.155648 7.268961 7.578395 0.000000 2.852645 5.613883 10.948498 8.694027 4.480721 2.547222 4.936100 4.202142 8.550206 5.111791 2.732160 6.093047 6.463659 3.927831 2.824926 4.863291 2.159899 6.875762 7.110566 6.194662 7.705190 3.401321 1.080473 7.263530 2.144607 3.847206 3.407374 9.269622 5.862299 6.667073 4.471994 7.953604 6.858230 7.731875 8.070885 8.534406 4.304263 0.000000 8.777046 6.183956 4.779286 3.600870 3.010059 5.741493 2.778810 4.420660 2.127562 3.542630 3.929916 2.948618 4.068871 2.973305 4.641106 5.561738 4.758910 5.298787 2.165310 5.975086 3.908545 4.523609 6.140937 1.080563 7.078511 5.760529 6.957274 3.189359 3.607647 3.774911 6.299966 5.945714 6.998503 2.993635 4.481391 4.635117 3.621368 6.621575 0.000000 2.868821 2.870669 11.769664 10.351330 6.004566 6.095702 7.601682 7.652168 9.514936 8.241666 5.390050 8.514416 9.640371 6.196836 6.197805 8.544499 3.908521 10.339138 8.934022 9.867165 10.565047 3.416713 3.417656 8.621870 2.162220 2.162985 1.081230 10.381898 8.160465 9.434341 8.224171 11.404491 10.614999 10.186906 11.017613 11.427102 4.299658 4.300138 7.904504 0.000000 C19H12Cl3N3O2S 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 0 440.64619999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;7;8;9;5;6;4;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nCl0Cl0Cl0S0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.4775,-.0593,1.099;-3.4595,-3.9024,-1.2728;6.0481,-3.094,-.2662;4.4392,-1.0742,1.31;-.0267,-.9587,1.013;-2.5527,2.6496,-.6452;.9757,1.0268,.5128;-.2641,2.8352,-.3081;3.7473,-1.962,-1.0167;.9678,2.2929,-.019;-1.4064,.7035,.0663;2.1047,.5254,1.3185;2.1302,3.0703,-.3049;-.1756,.1731,.5431;-1.5393,2.0436,-.2996;-.4056,4.1357,-.7005;-2.5932,-.1822,.0213;1.9455,4.389,-.6876;2.9562,-.4806,.5979;.676,4.9485,-.8532;3.5492,2.5492,-.3076;-2.4893,-1.468,-.5299;-3.8317,.2444,.5212;2.7733,-1.0679,-.6154;-4.9245,-.6094,.46;-3.6069,-2.2885,-.5695;-4.846,-1.8876,-.0809;4.6632,-2.0606,-.1179;1.6702,.0604,2.2043;2.6906,1.3694,1.6681;-1.4237,4.4388,-.8856;2.8228,4.9895,-.8986;.5407,5.9795,-1.1496;3.613,1.5317,-.6879;4.0159,2.5791,.68;4.147,3.1836,-.9631;-1.5452,-1.8194,-.9216;-3.9366,1.2291,.9534;1.9343,-.8778,-1.2693;-5.7076,-2.5396,-.1197; 0.1768426 0.0788279 0.0580941 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= 1232 RedAO= T EigKep= 1.18D-06 NBF= 1232 NBsUse= 1226 1.00D-06 EigRej= 8.90D-07 NBFU= 1226 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= 1341 1337 1340 1340 1341 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2825.19015270474 -2825.28325416997 -0.093101465233 -2825.28279620689 0.000457963083 -2825.28400806708 -0.001211860194 -2825.28405929312 -0.000051226038 -2825.28406553224 -0.000006239126 -2825.28406709903 -0.000001566787 -2825.28406713099 -0.000000031954 -2825.28406714790 -0.000000016913 -2825.28406714828 -0.000000000385 -2825.28406714876 -0.000000000478 -2825.28406714885 -0.000000000084 -2825.28406714882 0.000000000021 -2825.28406715 13 2.816557123022e+03 -1.283898875346e+04 4.109440685681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242766902 LenY= 4240805502 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. PT64400.100S Thu Nov 2 17:44:48 2023 -101.58059 -101.55693 -101.55674 -88.90493 -19.10585 -19.09953 -14.42182 -14.39193 -14.33812 -10.30853 -10.29825 -10.29246 -10.28875 -10.24384 -10.24370 -10.24083 -10.23793 -10.22738 -10.22402 -10.21528 -10.21258 -10.20458 -10.19999 -10.19255 -10.18580 -10.18565 -10.18392 -10.17680 -9.49479 -9.47164 -9.47145 -7.98952 -7.25894 -7.24991 -7.24955 -7.23542 -7.23524 -7.22692 -7.22673 -7.22657 -7.22638 -5.95225 -5.94884 -5.94595 -1.07397 -1.05273 -1.01718 -0.99597 -0.96003 -0.90772 -0.88001 -0.87219 -0.86165 -0.84141 -0.83419 -0.80728 -0.79630 -0.76595 -0.74906 -0.73693 -0.73277 -0.70751 -0.68614 -0.66002 -0.64039 -0.61938 -0.60957 -0.59690 -0.58560 -0.56886 -0.55567 -0.54145 -0.52341 -0.52279 -0.50080 -0.49882 -0.48596 -0.48286 -0.47047 -0.46442 -0.46183 -0.45385 -0.45284 -0.44875 -0.44473 -0.43970 -0.43720 -0.43174 -0.42427 -0.41590 -0.41158 -0.40611 -0.39725 -0.39065 -0.38325 -0.38065 -0.37707 -0.37545 -0.36662 -0.35522 -0.34605 -0.33963 -0.32800 -0.32602 -0.31889 -0.31783 -0.30768 -0.30283 -0.29882 -0.28049 -0.27429 -0.25910 -0.25193 -0.25101 -0.22257 -0.08532 -0.05375 -0.04772 -0.03117 -0.02802 -0.02624 -0.01196 -0.00825 -0.00452 -0.00183 0.00714 0.00993 0.01487 0.01785 0.02000 0.02319 0.02795 0.03161 0.03550 0.03965 0.04401 0.04543 0.04764 0.05256 0.05729 0.05822 0.06106 0.06442 0.06647 0.06748 0.07330 0.07623 0.07801 0.08108 0.08461 0.08889 0.09137 0.09385 0.09731 0.10019 0.10142 0.10274 0.10428 0.10794 0.10887 0.11107 0.11374 0.11585 0.11820 0.12243 0.12707 0.12793 0.13215 0.13333 0.13609 0.13683 0.13943 0.14731 0.14849 0.15045 0.15078 0.15231 0.15630 0.15853 0.15967 0.16081 0.16277 0.16739 0.16891 0.17335 0.17473 0.17632 0.17979 0.18066 0.18460 0.18573 0.18725 0.19149 0.19503 0.19660 0.19932 0.20032 0.20243 0.20322 0.20466 0.20660 0.20762 0.21039 0.21490 0.21756 0.21788 0.22168 0.22331 0.22660 0.22849 0.23163 0.23435 0.23715 0.23907 0.24018 0.24173 0.24559 0.24711 0.24803 0.25419 0.25507 0.25713 0.26012 0.26115 0.26301 0.26523 0.26962 0.27159 0.27309 0.27362 0.27482 0.27910 0.28000 0.28275 0.28531 0.28772 0.29171 0.29602 0.29846 0.29988 0.30357 0.30801 0.31016 0.31177 0.31308 0.31639 0.31962 0.32166 0.32198 0.32592 0.33058 0.33187 0.33499 0.33652 0.33946 0.34086 0.34256 0.34554 0.35168 0.35319 0.35631 0.35744 0.36236 0.36681 0.36867 0.37062 0.37256 0.37544 0.37552 0.37878 0.37947 0.38072 0.38422 0.38634 0.38964 0.39074 0.39466 0.39680 0.40230 0.40506 0.41039 0.41547 0.41651 0.41754 0.42536 0.42777 0.43298 0.43587 0.43812 0.43921 0.44464 0.44863 0.45360 0.45553 0.45793 0.46091 0.46216 0.46645 0.47133 0.47456 0.47610 0.48195 0.48270 0.48652 0.49018 0.49245 0.49774 0.50056 0.50511 0.51174 0.51329 0.51906 0.51933 0.52353 0.52719 0.52938 0.53502 0.53671 0.54199 0.54347 0.54667 0.55019 0.55514 0.55603 0.55906 0.55982 0.56635 0.56923 0.57409 0.57708 0.57780 0.58012 0.58494 0.58737 0.59098 0.59199 0.59761 0.59874 0.59987 0.60285 0.60546 0.60865 0.61349 0.61426 0.61628 0.62394 0.62531 0.62915 0.63043 0.63831 0.63875 0.64222 0.64427 0.64953 0.65201 0.65470 0.65713 0.66086 0.66524 0.66600 0.66990 0.67264 0.67719 0.68042 0.68343 0.68516 0.69105 0.69482 0.69589 0.69831 0.69955 0.70249 0.71127 0.71427 0.71780 0.72289 0.72504 0.72630 0.73502 0.74164 0.74474 0.74539 0.75124 0.75294 0.75719 0.75964 0.76476 0.77019 0.77193 0.77702 0.78174 0.78762 0.79004 0.79474 0.80012 0.80143 0.80617 0.80836 0.81517 0.82141 0.82520 0.82899 0.83555 0.83721 0.84487 0.85175 0.85205 0.86095 0.86188 0.86405 0.87490 0.87952 0.88522 0.89281 0.89691 0.90265 0.90753 0.91209 0.91919 0.92257 0.92845 0.93330 0.93480 0.94302 0.94823 0.94911 0.95209 0.96033 0.96371 0.97066 0.97450 0.97981 0.98316 0.98734 0.99163 0.99690 1.00634 1.00761 1.01761 1.01892 1.02265 1.03095 1.03668 1.04133 1.04520 1.05026 1.05809 1.06230 1.06412 1.06966 1.07546 1.08215 1.08455 1.08731 1.09142 1.09572 1.10083 1.10561 1.10837 1.11202 1.11499 1.11685 1.12477 1.12666 1.12814 1.13203 1.13785 1.13926 1.14422 1.14755 1.14850 1.15230 1.15442 1.15903 1.16174 1.16501 1.16786 1.17122 1.17257 1.17768 1.17962 1.18198 1.18771 1.18992 1.19199 1.19514 1.20253 1.20485 1.20554 1.21039 1.21330 1.21568 1.22135 1.22627 1.23404 1.23954 1.24282 1.24781 1.25272 1.25455 1.26136 1.26320 1.26659 1.27161 1.27432 1.27922 1.28552 1.29004 1.29410 1.29689 1.30111 1.30536 1.30702 1.31125 1.31236 1.31999 1.32167 1.32851 1.32976 1.33336 1.33605 1.34046 1.34271 1.34839 1.35197 1.35781 1.36427 1.36765 1.37018 1.37690 1.38519 1.38799 1.39197 1.39452 1.40566 1.40672 1.41011 1.41785 1.41968 1.42783 1.43500 1.44286 1.45058 1.45211 1.45618 1.45947 1.46274 1.46746 1.47284 1.48012 1.48091 1.48855 1.49379 1.50216 1.50638 1.51091 1.51290 1.51711 1.52387 1.53008 1.53329 1.53818 1.54537 1.55017 1.55182 1.55661 1.56019 1.56837 1.57481 1.57896 1.58469 1.59363 1.59591 1.60762 1.61123 1.61796 1.62249 1.62802 1.63357 1.63387 1.64101 1.64838 1.65026 1.66034 1.66577 1.67907 1.68091 1.69279 1.69480 1.70277 1.70870 1.72146 1.72194 1.73184 1.74787 1.75555 1.75868 1.76693 1.77615 1.77961 1.78785 1.79521 1.79797 1.80222 1.81385 1.82445 1.82865 1.84105 1.84336 1.84700 1.85882 1.86475 1.86899 1.87684 1.87797 1.88518 1.89261 1.90186 1.90528 1.90962 1.92163 1.92768 1.92982 1.93317 1.94360 1.94952 1.95382 1.96035 1.96565 1.97231 1.97774 1.97872 1.98986 1.99274 2.00476 2.01302 2.01416 2.02626 2.03046 2.03326 2.03789 2.04759 2.05368 2.06221 2.06751 2.07334 2.07848 2.08102 2.08671 2.09188 2.10038 2.10801 2.10934 2.11754 2.11998 2.12246 2.13105 2.13646 2.14583 2.15531 2.15921 2.16446 2.17369 2.17627 2.18418 2.18757 2.19167 2.19790 2.20529 2.21010 2.21304 2.22414 2.22782 2.22803 2.23797 2.24454 2.25064 2.25766 2.26342 2.27753 2.28313 2.28409 2.29227 2.29704 2.31169 2.31625 2.32893 2.33109 2.33931 2.34399 2.35550 2.36279 2.36940 2.38030 2.38848 2.39588 2.41193 2.42042 2.43747 2.43813 2.44952 2.45189 2.45698 2.47475 2.48620 2.48844 2.50308 2.50806 2.51153 2.52043 2.52919 2.53777 2.55972 2.56376 2.57031 2.57840 2.58224 2.58316 2.59899 2.61016 2.62083 2.63154 2.63650 2.64344 2.66842 2.67154 2.68675 2.70051 2.71380 2.72198 2.72903 2.74681 2.76504 2.77549 2.78094 2.79250 2.79766 2.80637 2.80793 2.81911 2.82834 2.82847 2.83618 2.84082 2.84395 2.84660 2.85078 2.86179 2.86281 2.86689 2.87305 2.87480 2.87692 2.88364 2.89298 2.90590 2.91039 2.91690 2.91972 2.92465 2.92924 2.93408 2.94269 2.95140 2.95468 2.96078 2.96539 2.97017 2.97704 2.98139 2.98857 2.99253 2.99638 3.00765 3.01165 3.01882 3.02790 3.03150 3.04823 3.05303 3.06665 3.06910 3.07649 3.08248 3.09786 3.10631 3.10975 3.11676 3.12480 3.13186 3.13684 3.14472 3.15086 3.16204 3.17153 3.17477 3.18839 3.19576 3.20162 3.20744 3.21708 3.22846 3.23332 3.23680 3.24422 3.25057 3.25551 3.25875 3.27194 3.27576 3.28555 3.28773 3.29615 3.29820 3.31101 3.31402 3.32061 3.33356 3.33982 3.34599 3.34795 3.35435 3.35598 3.36193 3.37217 3.38396 3.39499 3.40270 3.40744 3.41776 3.42263 3.42566 3.42936 3.44151 3.45143 3.45223 3.46275 3.46924 3.47269 3.48178 3.48752 3.50865 3.51587 3.52231 3.53032 3.54028 3.54935 3.55444 3.55829 3.56468 3.57669 3.58366 3.59145 3.59907 3.60795 3.62700 3.62997 3.63826 3.64309 3.64726 3.65975 3.66110 3.66697 3.67461 3.68962 3.69980 3.71446 3.72207 3.73162 3.73976 3.74491 3.75326 3.75527 3.76914 3.77065 3.77618 3.80747 3.81141 3.81691 3.82306 3.84733 3.85597 3.85768 3.87604 3.88596 3.88797 3.90247 3.90963 3.93433 3.95034 3.95848 3.97304 3.98910 3.99436 4.00662 4.01388 4.04223 4.04851 4.06202 4.07363 4.08439 4.09118 4.10090 4.10912 4.12304 4.12937 4.13116 4.13322 4.14066 4.15296 4.16282 4.17645 4.19393 4.20200 4.22192 4.23538 4.25243 4.25874 4.26519 4.27100 4.27830 4.28113 4.28909 4.29724 4.30771 4.31006 4.31525 4.33399 4.33925 4.35021 4.35597 4.37383 4.38060 4.39172 4.39199 4.40747 4.40979 4.42147 4.43158 4.43655 4.45222 4.45691 4.46546 4.47116 4.47905 4.48249 4.49464 4.51227 4.51908 4.52954 4.53609 4.53972 4.54595 4.55788 4.57974 4.59433 4.60030 4.61753 4.62398 4.63108 4.64374 4.66156 4.67086 4.69146 4.70048 4.70688 4.70930 4.72523 4.73264 4.74925 4.75576 4.77877 4.79064 4.79759 4.81154 4.82872 4.85100 4.87192 4.90617 4.92110 4.93013 4.93135 4.94130 4.98438 4.99278 5.01875 5.02965 5.05412 5.05786 5.06543 5.08929 5.11289 5.13252 5.13941 5.14668 5.15936 5.16127 5.16305 5.16862 5.17641 5.19882 5.20312 5.20781 5.21800 5.24164 5.24455 5.25762 5.25961 5.26374 5.26950 5.27573 5.32588 5.34355 5.37324 5.38782 5.42149 5.46057 5.46670 5.47712 5.49819 5.52707 5.53021 5.53506 5.59772 5.61899 5.64160 5.66176 5.67234 5.68197 5.71620 5.71920 5.74936 5.77725 5.80256 5.80486 5.81435 5.86719 5.87627 5.87986 5.90065 5.91561 5.93651 5.94474 5.94911 5.97196 5.98942 6.02731 6.05946 6.10450 6.13432 6.17861 6.26646 6.30520 6.33640 6.34156 6.42969 6.53461 6.59314 6.72445 6.89640 6.92346 7.04916 7.07947 7.11525 7.11690 7.12318 7.13812 7.15037 7.16993 7.17416 7.18787 7.19282 7.20921 7.22418 7.23017 7.26065 7.26684 7.28273 7.28794 7.29355 7.29550 7.30135 7.30993 7.32988 7.34567 7.35579 7.35754 7.36650 7.37850 7.39226 7.39698 7.40478 7.41301 7.41477 7.43965 7.44242 7.46434 7.47003 7.48553 7.49767 7.52120 7.53448 7.54598 7.55836 7.58509 7.61463 7.62226 7.62713 7.63465 7.64743 7.67507 7.67558 7.68728 7.71481 7.73965 7.75240 7.76920 7.77261 7.79150 7.81798 7.85062 7.85572 7.86351 7.88293 7.90568 7.92941 7.93491 7.94813 7.97102 8.02326 8.04142 8.06528 8.09202 8.12857 8.14281 8.16370 8.19405 8.20562 8.21241 8.23495 8.25202 8.26818 8.27106 8.31194 8.32344 8.39355 8.40633 8.41200 8.41880 8.46361 8.47923 8.50883 8.59691 8.66578 8.68334 8.87425 8.90145 9.36323 10.02371 10.02642 10.02818 10.39905 10.46224 10.52512 10.55587 10.56318 10.66303 10.66891 10.83849 10.94446 11.04927 11.15589 11.34974 11.41541 11.50697 11.58886 14.42912 14.49237 14.52604 14.54851 14.67528 14.69210 14.84461 14.88351 15.09336 15.14068 17.45492 17.94773 17.95576 24.03288 24.29752 24.31437 24.44995 24.52041 24.73147 24.75192 24.88626 24.90764 25.00163 25.12431 25.21248 25.34465 25.40680 25.41440 25.56094 25.56597 25.74237 25.78633 25.93595 26.02423 26.07363 26.42713 26.97904 27.17934 28.01739 28.09150 28.21478 36.12144 36.19696 36.30633 50.46509 50.49049 189.61508 216.03311 216.04137 216.04522 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 Cl S O O N N N C C C C 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 -0.359371 -0.366768 -0.486221 -0.447477 -0.867782 -0.897245 -0.510712 -1.052600 -0.788411 0.644423 0.771137 -1.041977 0.874984 0.400152 0.221249 0.221037 0.973949 -0.421629 1.299644 -0.099467 -0.834550 -0.660028 -0.757497 0.231290 1.406362 1.397103 -1.960213 0.736664 0.212261 0.261504 0.214626 0.158290 0.171615 0.266928 0.205790 0.159034 0.174894 0.162497 0.212571 0.173943 -0.00000 10.5133 12.3812 1.1114 16.2806 -209.3012 -166.6583 -190.4504 28.8751 6.2734 -5.0817 -20.4979 22.1450 -1.6471 28.8751 6.2734 -5.0817 157.0210 217.1174 16.1979 76.8659 42.4150 32.2190 20.2332 14.6127 -21.2234 -24.9062 -15592.1924 -5639.7613 -918.0966 321.3918 163.5119 212.0532 -249.3374 39.0125 10.0968 -3543.8865 -2723.6559 -1265.3309 -55.3954 -60.3247 4.2839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 APULGAR 2023-11-02T00:00:00.000 0 Single Point Dicloromezotiaz CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2825.2840671 RMSD=2.798e-09 Dipole=-4.8564918,1.3129129,-3.964658 Quadrupole=-7.4157734,3.216426,4.1993473,-11.6636426,23.5428379,-4.1855742 PG=C01 [X(C19H12Cl3N3O2S1)] 0 6.446484147 0.36237569 -1.1344183472 0 3.8929018213 -0.276333801 3.6168790966 0 -5.3962816938 -2.6405841223 3.1893944665 0 -3.9898974942 -2.5740396859 0.5116478966 0 0.3066218455 -1.3529893363 0.2031032261 0 1.9070555993 2.4103941269 -2.1262156645 0 -1.0930823924 -0.1143946818 -1.1022427044 0 -0.3152446392 1.7579280739 -2.2729059436 0 -3.4527282001 -0.9597603145 2.4574530781 0 -1.3818612683 0.9846774829 -1.8733217421 0 1.2312148866 0.5767366468 -0.7888736107 0 -2.0006312038 -1.274423272 -1.0254873792 0 -2.6922392013 1.3867491035 -2.2713123831 0 0.187591048 -0.3459880146 -0.5010156399 0 1.072257641 1.6019229536 -1.7221477531 0 -0.4620415489 2.7864234332 -3.1594751556 0 2.5426263365 0.3983689768 -0.1229631883 0 -2.7989221361 2.4253993943 -3.1819440056 0 -2.7418136186 -1.3714945198 0.2774788895 0 -1.6830278797 3.1127001293 -3.6660590822 0 -3.982498281 0.8285013564 -1.715528429 0 2.6026917459 0.1688979361 1.2596409088 0 3.7374666723 0.4577768176 -0.8541082416 0 -2.6126885061 -0.6305082661 1.4109829972 0 4.9493984263 0.2901894352 -0.1983579926 0 3.8354804503 0.0056446325 1.8737890985 0 5.0341432692 0.0612432125 1.1701975249 0 -4.2131570159 -1.9448730022 2.1291981963 0 -1.3796671192 -2.1620350839 -1.1530572972 0 -2.6795080095 -1.247664213 -1.8717688687 0 0.4525402602 3.3056463973 -3.3976848472 0 -3.7898686983 2.7320355204 -3.4963862243 0 -1.774941506 3.9206475707 -4.378805353 0 -3.9098613662 0.6042718504 -0.653295019 0 -4.316640567 -0.0718143117 -2.2369580161 0 -4.7637193634 1.5790610545 -1.8407899618 0 1.6952349297 0.1188610793 1.8445598947 0 3.7174148957 0.6303289721 -1.9205252352 0 -1.9124253595 0.1828395805 1.5363385882 0 5.9870638889 -0.0678113455 1.6645109556