Gaussian 16 GINC-VELLON APULGAR Optimization bupirimate CONF41 octanol EM64L-G16RevC.01 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 614 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C13H24N4O3S)] C1[X(C13H24N4O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 292.2290999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1875,-.4154,-.0496;-.5653,-.693,-.1866;-2.5737,.4545,-1.1298;-2.4675,-.084,1.3225;2.0724,2.3494,.0573;-.1193,1.4938,.2813;-2.7325,-1.9127,-.3525;.3502,3.6814,.77;2.1103,-1.3204,-.8509;2.4717,-2.1989,.3488;1.6458,.0485,-.4513;2.9801,-3.5743,-.061;2.496,1.1545,-.3333;.3298,.3311,-.1094;3.3412,-4.4478,1.1304;.7769,2.4787,.354;3.9508,1.0393,-.662;-1.0326,4.0017,1.0443;-2.6384,-2.4091,-1.7201;-2.5469,-2.9295,.6759;-1.8748,4.2255,-.2012;2.9783,-1.2366,-1.5092;1.3415,-1.8209,-1.4446;1.5949,-2.3092,.9949;3.232,-1.6938,.9539;2.2195,-4.0766,-.6671;3.8554,-3.4586,-.7078;2.4791,-4.6124,1.7799;3.7041,-5.4269,.814;4.1248,-3.9887,1.7366;4.4302,.2399,-.095;4.4643,1.9723,-.4408;4.0988,.8136,-1.7199;1.0225,4.4293,.7334;-1.471,3.2064,1.6482;-1.0311,4.9005,1.6605;-2.8688,-1.6286,-2.4393;-3.3811,-3.1956,-1.841;-1.6534,-2.8248,-1.9449;-3.2837,-3.7125,.5055;-1.551,-3.378,.6427;-2.7234,-2.5239,1.6676;-2.8943,4.4959,.0786;-1.9281,3.3224,-.8091;-1.4713,5.0332,-.8137; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4013569/Gau-17857.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4013569/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/oct #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 bupirimate CONF41 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 41 42 43 44 45 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R44 R45 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1.6515 1.4398 1.4391 1.6218 1.3623 1.3265 1.3353 1.3063 1.3336 1.458 1.458 1.3421 1.4457 1.0063 1.5303 1.4998 1.0925 1.0927 1.5225 1.0947 1.0951 1.4 1.3887 1.5208 1.0946 1.0945 1.4959 1.092 1.0911 1.0919 1.091 1.0877 1.0919 1.5201 1.0906 1.0898 1.086 1.0885 1.0925 1.0886 1.0927 1.0859 1.0913 1.0899 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 13 14 1 1 19 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 13 10 10 10 15 15 26 5 5 11 2 2 6 12 12 12 28 28 29 5 5 6 13 13 13 31 31 32 8 8 8 21 21 35 7 7 7 37 37 38 7 7 7 40 40 41 18 18 18 43 43 44 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 14 16 16 19 20 20 18 34 34 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 17 17 6 11 11 28 29 30 29 30 30 6 8 8 31 32 33 32 33 33 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 107.6269 107.9937 99.1741 121.5992 109.1236 108.9833 120.9568 117.5511 116.274 117.8901 117.9915 114.5793 124.1524 116.2517 118.7659 112.8445 109.1968 109.2186 109.6685 110.1719 105.4718 112.7292 109.3506 109.406 109.5938 109.4894 106.0519 123.7404 123.0103 113.2036 112.7836 109.3681 109.3078 109.5785 109.4951 106.0864 122.849 116.4053 120.7433 117.3985 117.1127 125.4887 111.4159 111.5493 111.334 107.445 107.4407 107.4346 124.6319 117.6507 117.7125 111.6926 110.3861 111.1386 108.3894 107.0071 108.0777 114.0226 109.1489 106.7803 109.7792 110.0346 106.7925 111.2746 107.8299 112.3785 107.5182 109.176 108.5005 107.7647 112.3878 111.2814 108.4707 107.5479 109.2235 110.123 111.2253 111.3532 107.6135 107.8217 108.5653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 3 3 4 4 1 1 16 16 13 13 16 16 14 14 1 1 1 20 20 20 1 1 1 19 19 19 18 18 34 34 16 16 16 34 34 34 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 9 9 14 14 9 9 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 8 8 8 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 2 2 2 7 7 7 7 7 7 14 14 13 13 16 16 14 14 16 16 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 14 14 14 19 20 19 20 19 20 6 11 11 17 6 8 2 11 5 8 37 38 39 37 38 39 40 41 42 40 41 42 5 6 5 6 21 35 36 21 35 36 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 15 26 27 15 26 27 15 26 27 5 17 5 17 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 43 44 45 43 44 45 43 44 45 61.4027 -71.5395 174.9505 -71.7697 72.7456 40.6047 -174.88 175.4953 -39.9894 10.4149 -169.6968 0.4412 179.8752 -0.2163 178.9536 179.7414 -0.1364 0.0639 -179.1055 -39.2041 -156.8857 83.5829 175.1047 57.4231 -62.1083 157.602 -82.9406 39.9202 -56.7435 62.7138 -174.4254 175.8056 -4.9659 6.3982 -174.3733 -76.6599 46.4982 161.5942 92.4997 -144.3422 -29.2462 -178.3828 59.4448 -56.3042 -56.1469 -178.3193 65.9317 58.7203 -63.4521 -179.2011 92.1217 -85.2514 -29.8489 152.778 -145.5143 37.1126 179.9299 -57.8678 57.8774 -58.0347 64.1676 179.9128 57.8984 -179.8993 -64.1541 -178.0875 2.5024 -0.4841 -179.8941 -1.9231 177.9551 -179.5466 0.3316 60.0117 -179.9146 -59.9101 -62.0722 58.0015 178.006 -178.0414 -57.9677 62.0368 125.4737 4.8076 -115.1003 -55.0796 -175.7457 64.3464 -178.0508 62.7384 -58.498 59.1344 -60.0764 178.6872 -58.1192 -177.33 61.4336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 635 A 614 A 962 635 2054.5392443629 45 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= 614 RedAO= T EigKep= 2.49D-06 NBF= 614 NBsUse= 612 1.00D-06 EigRej= 9.05D-07 NBFU= 612 Berny optimization. local minimum Step number 29 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00225 0.00271 0.00364 0.00457 0.00486 0.00496 0.00547 0.00942 0.00983 0.01175 0.01504 0.01579 0.01712 0.01837 0.02253 0.02404 0.02548 0.02820 0.03182 0.03343 0.03573 0.03601 0.03741 0.04231 0.04317 0.04856 0.04919 0.05466 0.05515 0.05558 0.05593 0.05622 0.05754 0.07268 0.07318 0.07360 0.07467 0.07893 0.07952 0.08415 0.08433 0.09427 0.09802 0.12255 0.12290 0.12599 0.13024 0.13123 0.14418 0.15427 0.15679 0.15873 0.15911 0.15951 0.15993 0.15999 0.16002 0.16006 0.16022 0.16028 0.16069 0.16098 0.16123 0.16462 0.17092 0.18935 0.19672 0.20342 0.21832 0.21894 0.22025 0.22090 0.22552 0.23838 0.24203 0.24534 0.24948 0.25125 0.25708 0.26307 0.27493 0.28322 0.29599 0.30212 0.30288 0.30591 0.31763 0.32696 0.33008 0.34171 0.34237 0.34293 0.34322 0.34412 0.34506 0.34544 0.34586 0.34594 0.34624 0.34640 0.34677 0.34691 0.34698 0.34748 0.34803 0.34855 0.34985 0.35064 0.35100 0.35244 0.35304 0.35984 0.37248 0.38114 0.38811 0.41934 0.45416 0.46527 0.46809 0.49442 0.55845 0.56207 0.58069 0.58949 0.63124 0.69355 0.88407 1.00820 -6.93242699e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.17380 2.74498 2.74607 3.10628 2.61808 2.53224 2.54659 2.48349 2.54572 2.79061 2.79073 2.55951 2.76015 1.90765 2.90964 2.84883 2.06419 2.06887 2.89192 2.07106 2.07262 2.65764 2.63354 2.89133 2.07364 2.07329 2.84107 2.07011 2.06843 2.06988 2.06646 2.05956 2.06896 2.88911 2.06386 2.06393 2.05588 2.06048 2.06902 2.06052 2.06830 2.05603 2.06850 2.06457 2.06794 1.89184 1.88162 1.72682 2.10910 1.90712 1.90841 2.13151 2.05276 2.01673 2.02567 2.02229 1.98728 2.17028 2.02238 2.07147 1.96693 1.91022 1.90014 1.92137 1.90450 1.85730 1.97060 1.90210 1.90497 1.91099 1.91406 1.85767 2.18308 2.12068 1.97857 1.96908 1.90449 1.90771 1.91190 1.91281 1.85430 2.13802 2.03425 2.11091 2.05948 2.02061 2.20299 1.93889 1.94582 1.93926 1.87988 1.87730 1.87971 2.17721 2.05150 2.05440 1.93960 1.92193 1.93117 1.90238 1.87151 1.89594 1.98641 1.89440 1.86061 1.92029 1.92443 1.87352 1.92457 1.86792 1.94586 1.89520 1.92007 1.90883 1.86978 1.94376 1.92523 1.90989 1.89462 1.91927 1.91933 1.93524 1.93544 1.88600 1.88976 1.89673 1.27964 -1.03117 -3.01645 -1.22687 1.17351 0.74824 -3.13457 3.09211 -0.79070 -0.20878 2.94677 0.00885 -3.13491 -0.01018 3.11852 -3.13680 -0.01080 0.01083 -3.11785 -0.79464 -2.85295 1.34358 3.07354 1.01523 -1.07143 2.82140 -1.37388 0.76234 -1.04531 1.04259 -3.10438 3.05374 -0.09982 0.12409 -3.02947 -1.32915 0.81541 2.82864 1.59498 -2.54365 -0.53042 3.07329 0.94576 -1.07639 -1.06572 3.08993 1.06779 0.95779 -1.16974 3.09130 1.72958 -1.36462 -0.40835 2.78064 -2.44060 0.74840 -3.13173 -1.00235 1.01861 -1.00921 1.12017 3.14113 1.02306 -3.13075 -1.10979 -3.10591 0.03794 -0.00833 3.13552 -0.04787 3.10900 3.13597 0.00966 1.04223 3.13916 -1.04705 -1.08297 1.01396 3.11093 -3.11098 -1.01405 1.08293 2.21467 0.10489 -1.99135 -0.92905 -3.03883 1.14811 -3.10939 1.08902 -1.01980 1.04348 -1.04129 3.13308 -1.01975 -3.10452 1.06984 0.00004 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 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 0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 -0.00001 -0.00000 0.00002 0.00004 0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00005 0.00005 0.00007 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00008 0.00008 0.00010 0.00000 0.00001 0.00004 0.00004 0.00002 0.00002 -0.00009 -0.00003 0.00001 0.00008 -0.00008 0.00009 0.00011 0.00004 0.00005 -0.00012 -0.00022 -0.00019 -0.00019 -0.00022 -0.00019 -0.00019 -0.00022 -0.00023 -0.00023 -0.00022 -0.00023 -0.00023 0.00031 0.00047 -0.00061 -0.00045 -0.00010 -0.00011 -0.00010 0.00084 0.00083 0.00084 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 0.00019 0.00013 0.00021 0.00014 0.00022 0.00015 -0.00013 -0.00012 -0.00013 -0.00011 -0.00009 -0.00010 -0.00011 -0.00009 -0.00010 0.00001 -0.00007 0.00007 -0.00001 -0.00011 -0.00004 -0.00017 -0.00010 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 0.00020 0.00019 0.00022 0.00027 0.00026 0.00029 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00011 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00007 0.00006 -0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00005 -0.00001 0.00004 -0.00006 -0.00002 -0.00002 -0.00000 0.00003 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00042 0.00042 0.00042 0.00004 -0.00001 -0.00004 -0.00009 -0.00002 -0.00007 -0.00022 -0.00017 -0.00004 0.00002 -0.00001 0.00009 -0.00009 -0.00014 0.00009 -0.00001 0.00069 0.00068 0.00065 0.00076 0.00075 0.00072 0.00012 0.00013 0.00013 0.00010 0.00011 0.00011 0.00001 0.00011 -0.00005 0.00005 -0.00004 -0.00006 -0.00005 0.00001 -0.00000 0.00001 0.00001 0.00004 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00004 -0.00046 -0.00038 -0.00046 -0.00039 -0.00048 -0.00041 0.00004 0.00003 0.00004 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 0.00001 -0.00000 -0.00006 -0.00002 0.00003 0.00005 0.00010 -0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 0.00014 0.00011 0.00011 0.00019 0.00016 0.00016 -0.00008 -0.00008 -0.00007 -0.00006 -0.00005 -0.00005 -0.00009 -0.00008 -0.00008 0.00003 -0.00002 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 0.00005 0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00004 -0.00002 0.00004 -0.00006 -0.00002 0.00003 0.00005 0.00010 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00006 0.00002 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00000 0.00050 0.00050 0.00051 0.00005 -0.00000 -0.00000 -0.00005 0.00000 -0.00005 -0.00030 -0.00020 -0.00002 0.00010 -0.00009 0.00018 0.00002 -0.00010 0.00015 -0.00013 0.00047 0.00050 0.00047 0.00054 0.00056 0.00053 -0.00010 -0.00010 -0.00010 -0.00012 -0.00012 -0.00012 0.00032 0.00058 -0.00066 -0.00040 -0.00015 -0.00017 -0.00015 0.00085 0.00083 0.00085 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00026 -0.00026 -0.00025 -0.00025 -0.00026 -0.00025 -0.00009 -0.00009 -0.00009 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 0.00007 -0.00006 0.00007 -0.00006 -0.00012 -0.00000 -0.00012 -0.00000 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 0.00034 0.00030 0.00033 0.00046 0.00042 0.00045 -0.00007 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00008 -0.00007 -0.00006 3.17384 2.74496 2.74606 3.10635 2.61808 2.53224 2.54660 2.48352 2.54573 2.79061 2.79073 2.55948 2.76013 1.90764 2.90964 2.84884 2.06419 2.06886 2.89192 2.07106 2.07262 2.65763 2.63353 2.89132 2.07364 2.07329 2.84105 2.07011 2.06843 2.06987 2.06645 2.05956 2.06896 2.88910 2.06386 2.06393 2.05588 2.06049 2.06901 2.06051 2.06830 2.05603 2.06850 2.06457 2.06794 1.89179 1.88166 1.72682 2.10910 1.90715 1.90838 2.13153 2.05272 2.01671 2.02571 2.02223 1.98727 2.17031 2.02243 2.07157 1.96691 1.91023 1.90015 1.92137 1.90452 1.85730 1.97059 1.90209 1.90497 1.91099 1.91406 1.85768 2.18308 2.12068 1.97857 1.96907 1.90448 1.90771 1.91191 1.91280 1.85431 2.13804 2.03425 2.11089 2.05949 2.02061 2.20299 1.93888 1.94581 1.93926 1.87989 1.87730 1.87972 2.17725 2.05149 2.05438 1.93962 1.92194 1.93111 1.90240 1.87153 1.89594 1.98639 1.89440 1.86060 1.92028 1.92444 1.87354 1.92456 1.86791 1.94586 1.89518 1.92007 1.90886 1.86979 1.94375 1.92523 1.90988 1.89461 1.91928 1.91933 1.93522 1.93544 1.88601 1.88978 1.89673 1.28014 -1.03067 -3.01593 -1.22682 1.17350 0.74824 -3.13462 3.09211 -0.79075 -0.20909 2.94657 0.00883 -3.13481 -0.01027 3.11871 -3.13678 -0.01089 0.01097 -3.11798 -0.79417 -2.85245 1.34405 3.07407 1.01579 -1.07090 2.82130 -1.37398 0.76224 -1.04543 1.04247 -3.10449 3.05406 -0.09924 0.12343 -3.02987 -1.32929 0.81523 2.82849 1.59583 -2.54283 -0.52957 3.07330 0.94577 -1.07638 -1.06573 3.08993 1.06778 0.95779 -1.16974 3.09130 1.72931 -1.36487 -0.40860 2.78040 -2.44085 0.74814 -3.13182 -1.00244 1.01853 -1.00931 1.12007 3.14103 1.02296 -3.13084 -1.10988 -3.10584 0.03789 -0.00827 3.13545 -0.04799 3.10900 3.13585 0.00966 1.04214 3.13907 -1.04714 -1.08306 1.01388 3.11085 -3.11107 -1.01414 1.08284 2.21501 0.10519 -1.99102 -0.92859 -3.03841 1.14856 -3.10946 1.08896 -1.01985 1.04343 -1.04134 3.13304 -1.01982 -3.10459 1.06978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001641 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.303708e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1.6795 1.4526 1.4532 1.6438 1.3854 1.34 1.3476 1.3142 1.3471 1.4767 1.4768 1.3544 1.4606 1.0095 1.5397 1.5075 1.0923 1.0948 1.5303 1.096 1.0968 1.4064 1.3936 1.53 1.0973 1.0971 1.5034 1.0955 1.0946 1.0953 1.0935 1.0899 1.0948 1.5289 1.0921 1.0922 1.0879 1.0904 1.0949 1.0904 1.0945 1.088 1.0946 1.0925 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 13 14 1 1 19 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 13 10 10 10 15 15 26 5 5 11 2 2 6 12 12 12 28 28 29 5 5 6 13 13 13 31 31 32 8 8 8 21 21 35 7 7 7 37 37 38 7 7 7 40 40 41 18 18 18 43 43 44 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 14 16 16 19 20 20 18 34 34 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 17 17 6 11 11 28 29 30 29 30 30 6 8 8 31 32 33 32 33 33 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.3945 107.8087 98.9392 120.8424 109.2701 109.3439 122.1267 117.6144 115.5504 116.0624 115.8685 113.8629 124.3482 115.8738 118.6866 112.6968 109.4478 108.8702 110.0867 109.12 106.4155 112.9069 108.9823 109.1465 109.4915 109.6676 106.4369 125.0812 121.5061 113.3638 112.8197 109.1192 109.304 109.5438 109.5957 106.2438 122.4994 116.5541 120.9464 117.9997 115.7726 126.2222 111.09 111.4871 111.1115 107.7093 107.5615 107.6997 124.7451 117.5423 117.7087 111.131 110.1184 110.6479 108.9986 107.2298 108.6296 113.8129 108.541 106.6049 110.0244 110.2615 107.3449 110.2695 107.0237 111.4898 108.5868 110.012 109.3679 107.1304 111.369 110.3078 109.4285 108.5538 109.9663 109.9698 110.881 110.8927 108.0596 108.2755 108.6747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 2 3 3 4 4 1 1 16 16 13 13 16 16 14 14 1 1 1 20 20 20 1 1 1 19 19 19 18 18 34 34 16 16 16 34 34 34 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 9 9 14 14 9 9 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 8 8 8 35 35 35 36 36 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 2 2 2 7 7 7 7 7 7 14 14 13 13 16 16 14 14 16 16 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 14 14 14 19 20 19 20 19 20 6 11 11 17 6 8 2 11 5 8 37 38 39 37 38 39 40 41 42 40 41 42 5 6 5 6 21 35 36 21 35 36 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 15 26 27 15 26 27 15 26 27 5 17 5 17 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 43 44 45 43 44 45 43 44 73.3182 -59.0817 -172.8296 -70.2943 67.2369 42.8713 -179.5975 177.1647 -45.304 -11.9624 168.8374 0.5071 -179.617 -0.5831 178.6783 -179.7257 -0.6185 0.6203 -178.6399 -45.5295 -163.4618 76.9814 176.1008 58.1685 -61.3883 161.6545 -78.7176 43.6788 -59.8919 59.7359 -177.8677 174.9664 -5.7192 7.1099 -173.5756 -76.1544 46.7193 162.0691 91.3857 -145.7406 -30.3908 176.0866 54.188 -61.6725 -61.0612 177.0402 61.1797 54.8775 -67.0211 177.1184 99.0974 -78.1867 -23.3968 159.3191 -139.8358 42.8801 -179.4349 -57.4305 58.3622 -57.8234 64.181 179.9737 58.6169 -179.3787 -63.586 -177.9553 2.1741 -0.4775 179.6519 -2.7428 178.1327 179.6781 0.5535 59.7151 179.8605 -59.9918 -62.0498 58.0955 178.2433 -178.246 -58.1007 62.047 126.8915 6.0097 -114.0961 -53.2305 -174.1123 65.7819 -178.1549 62.3963 -58.4301 59.7871 -59.6616 179.512 -58.4273 -177.876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0472390499 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 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1875,-.4155,-.0496;-.5653,-.693,-.1866;-2.5737,.4545,-1.1298;-2.4675,-.084,1.3225;2.0724,2.3494,.0573;-.1193,1.4938,.2813;-2.7325,-1.9127,-.3525;.3502,3.6814,.77;2.1104,-1.3204,-.8509;2.4717,-2.1989,.3488;1.6458,.0485,-.4513;2.9801,-3.5743,-.061;2.496,1.1545,-.3333;.3298,.3311,-.1094;3.3412,-4.4478,1.1304;.7769,2.4787,.354;3.9508,1.0393,-.6619;-1.0326,4.0017,1.0443;-2.6384,-2.4091,-1.7201;-2.5468,-2.9295,.6759;-1.8748,4.2255,-.2012;2.9783,-1.2366,-1.5092;1.3415,-1.8209,-1.4446;1.5949,-2.3092,.9949;3.232,-1.6938,.9539;2.2195,-4.0767,-.6671;3.8555,-3.4586,-.7078;2.4791,-4.6124,1.7799;3.7041,-5.427,.814;4.1248,-3.9887,1.7366;4.4302,.2399,-.095;4.4643,1.9723,-.4408;4.0988,.8136,-1.7199;1.0225,4.4293,.7334;-1.471,3.2064,1.6482;-1.0311,4.9005,1.6605;-2.8688,-1.6286,-2.4393;-3.3811,-3.1956,-1.841;-1.6534,-2.8248,-1.9449;-3.2837,-3.7125,.5055;-1.551,-3.3781,.6427;-2.7234,-2.5239,1.6676;-2.8943,4.4959,.0786;-1.9281,3.3224,-.8091;-1.4713,5.0332,-.8137; 0.000000 1.651512 0.000000 1.439757 2.498091 0.000000 1.439138 2.503403 2.513041 0.000000 5.079607 4.033930 5.156165 5.304034 0.000000 2.834173 2.280353 3.015953 3.014603 2.363362 0.000000 1.621831 2.492371 2.496635 2.493982 6.435795 4.339898 0.000000 4.888334 4.570341 4.750929 4.735269 2.290812 2.290085 6.485065 0.000000 4.464610 2.827354 5.016876 5.216299 3.780726 3.764747 4.904291 5.544660 0.000000 5.004823 3.431911 5.889341 5.460541 4.575149 4.511597 5.259032 6.265474 1.530319 0.000000 3.882161 2.347090 4.293020 4.481496 2.394695 2.396092 4.798492 4.045684 1.499843 2.524594 0.000000 6.056611 4.570256 6.943981 6.616126 5.993986 5.950548 5.956442 7.762152 2.541702 1.522481 3.880381 0.000000 4.947842 3.578612 5.179510 5.377056 1.326548 2.707915 6.061805 3.493788 2.557769 3.422249 1.400020 4.761313 0.000000 2.626392 1.362292 3.080158 3.169836 2.671669 1.306281 3.804095 3.463830 2.539210 3.346445 1.388736 4.719952 2.328243 0.000000 6.944001 5.576176 8.008010 7.267842 6.997388 6.928120 6.746498 8.669436 3.901417 2.534582 5.058963 1.520811 5.851733 5.782992 0.000000 4.162571 3.486180 4.186402 4.246382 1.335306 1.333582 5.665613 1.342144 4.202822 4.975273 2.703614 6.454875 2.276271 2.242115 7.426676 0.000000 6.337988 4.860188 6.567385 6.811373 2.400479 4.202616 7.312707 4.689913 2.998511 3.700721 2.517698 4.752685 1.495869 3.730720 5.804460 3.630160 0.000000 4.694830 4.875769 4.436675 4.339221 3.653064 2.775867 6.310296 1.445688 6.464868 7.156217 5.003792 8.643965 4.738677 4.081710 9.514775 2.463726 6.043283 0.000000 2.639755 3.097501 2.924517 3.833143 6.927726 5.058105 1.457992 7.226740 4.948870 5.517091 5.099441 5.973101 6.401968 4.348940 6.930921 6.313231 7.511875 7.163656 0.000000 2.641169 3.110065 3.835729 2.919140 7.041757 5.061070 1.458009 7.218386 5.158462 5.082010 5.264758 5.613021 6.567225 4.418496 6.097647 6.356074 7.730468 7.104181 2.453562 0.000000 4.653977 5.089861 3.946046 4.609224 4.377953 3.282799 6.199680 2.487960 6.860093 7.776150 5.468490 9.188376 5.343446 4.476102 10.208144 3.223475 6.655963 1.520091 6.848939 7.239824 0.000000 5.430456 3.821164 5.816241 6.245308 4.016733 4.500686 5.865773 6.023944 1.092512 2.152891 2.132169 2.749862 2.707960 3.381026 4.172600 4.703366 2.615987 7.074385 5.741593 6.177944 7.422792 0.000000 4.046576 2.547596 4.539315 5.018185 4.492334 4.012467 4.218761 6.013446 1.092745 2.153343 2.138682 2.770161 3.379533 2.727101 4.186902 4.694731 3.949889 6.762588 4.032511 4.565549 6.960539 1.739144 0.000000 4.357074 2.945243 5.434185 4.643550 4.775936 4.232096 4.549589 6.122634 2.156451 1.094657 2.766393 2.152674 3.817522 3.129027 2.764329 4.899415 4.416710 6.836169 5.030125 4.200099 7.494799 3.055204 2.500720 0.000000 5.657968 4.089221 6.531775 5.933997 4.300681 4.673787 6.109796 6.101679 2.157519 1.095141 2.743393 2.151705 3.211114 3.695020 2.761850 4.878251 3.255288 7.115681 6.490298 5.916064 7.902629 2.517959 3.056648 1.749448 0.000000 5.762595 4.408523 6.612199 6.470574 6.468425 6.115531 5.413297 8.108399 2.764517 2.149760 4.170478 1.094608 5.249127 4.828038 2.150976 6.789480 5.400926 8.874911 5.243010 5.083075 9.268569 3.057877 2.542453 2.505186 3.054644 0.000000 6.797879 5.240498 7.538242 7.449171 6.123500 6.426748 6.776178 8.090055 2.763609 2.148901 4.153073 1.094488 4.823799 5.210512 2.149826 6.771756 4.499074 9.089428 6.655559 6.571444 9.598820 2.519672 3.089514 3.054501 2.502862 1.749283 0.000000 6.537498 5.338288 7.724751 6.721971 7.183306 6.803195 6.244664 8.621988 4.230212 2.805873 5.234244 2.172086 6.141971 5.711987 1.091954 7.430696 6.330107 9.331409 6.579805 5.413982 10.049384 4.739572 4.414123 2.588992 3.125364 2.518379 3.068312 0.000000 7.782836 6.452871 8.819424 8.178964 7.981672 7.924613 7.425667 9.706288 4.709121 3.486435 5.984875 2.173102 6.789102 6.737463 1.091112 8.442776 6.637115 10.554066 7.467082 6.732849 11.194875 4.845930 4.866965 3.768534 3.765532 2.494192 2.492652 1.759903 0.000000 7.470183 6.046225 8.533977 7.673124 6.870493 7.084324 7.462955 8.602966 4.227607 2.803832 5.218347 2.171029 5.778384 6.038987 1.091903 7.412651 5.573439 9.535367 7.757878 6.837969 10.354843 4.407179 4.750371 3.125857 2.583846 3.068423 2.515619 1.760491 1.759744 0.000000 6.650217 5.082618 7.083204 7.049310 3.167429 4.734090 7.483520 5.407228 2.896112 3.159176 2.813562 4.080633 2.152725 4.101380 4.966056 4.308218 1.090958 6.729855 7.721563 7.701820 7.459827 2.507585 3.950717 3.965390 2.504940 4.883305 3.792655 5.555819 5.785026 4.618298 0.000000 7.078231 5.697811 7.232748 7.442330 2.472197 4.664740 8.178906 4.616563 4.068345 4.689716 3.412462 5.754283 2.134102 4.460658 6.704319 3.805970 1.087740 6.044817 8.442843 8.627344 6.731888 3.694204 5.014788 5.350328 4.111430 6.456036 5.471426 7.227156 7.543330 6.355295 1.766946 0.000000 6.619499 5.135551 6.708172 7.292354 3.102197 4.718029 7.481175 5.336254 3.043485 4.000280 2.865581 4.822484 2.146578 4.126930 6.031570 4.255474 1.091862 6.643480 7.468248 7.994648 7.044944 2.345898 3.823458 4.836411 3.766574 5.343622 4.397122 6.656851 6.746895 5.916872 1.754756 1.764205 0.000000 5.864219 5.441061 5.674798 5.735609 2.425959 3.181982 7.449801 1.006347 6.062405 6.795723 4.580732 8.277709 3.746077 4.240934 9.183520 2.002229 4.691927 2.122028 8.135422 8.178959 3.051091 6.399756 6.626462 6.767830 6.513258 8.703182 8.504177 9.217899 10.214869 9.027347 5.463497 4.388798 5.343750 0.000000 4.063722 4.403634 4.062789 3.453356 3.977542 2.574551 5.639045 2.076941 6.289976 6.815510 4.908627 8.289220 4.886081 3.820934 9.056064 2.693945 6.279263 1.090566 6.651449 6.304908 2.149878 7.036014 6.538251 6.344174 6.827301 8.486642 8.851182 8.760947 10.100127 9.115355 6.831032 6.412093 6.934860 2.924042 0.000000 5.702784 5.909001 5.471088 5.198362 4.325513 3.786711 7.305248 2.046328 7.407859 8.024521 5.930229 9.532877 5.518005 5.085730 10.333904 3.292534 6.717330 1.089824 8.212335 8.035937 2.152551 7.986664 7.774839 7.701908 7.884050 9.827208 9.968037 10.140600 11.392805 10.276526 7.391157 6.571880 7.378773 2.301943 1.750370 0.000000 2.765209 3.355039 2.478158 4.086347 6.817082 4.971061 2.110476 6.989815 5.235446 6.051475 5.210261 6.606922 6.400230 4.415904 7.697703 6.161499 7.535489 6.870742 1.085985 3.391170 6.345718 5.933534 4.330438 5.672868 6.981265 5.918163 7.180702 7.436718 8.259228 8.480448 7.890620 8.410421 7.418142 7.868067 6.483733 7.925625 0.000000 3.516110 4.114495 3.805432 4.530458 8.005668 6.093829 2.069414 8.248208 5.886618 6.328037 6.142110 6.616349 7.465769 5.404350 7.455604 7.369212 8.548726 8.101940 1.088510 2.664850 7.748004 6.662476 4.934493 5.795545 7.334850 5.789707 7.329419 7.032762 7.888463 8.352588 8.710137 9.498319 8.487406 9.173799 7.537176 9.128594 1.753815 0.000000 3.111642 2.969888 3.502196 4.341795 6.682964 5.095107 2.128925 7.329052 4.198276 4.761256 4.622935 5.057657 5.970769 4.154728 6.085850 6.270459 6.927017 7.478040 1.092545 2.770889 7.266111 4.915686 3.197987 4.411301 5.792189 4.266069 5.681490 5.843580 6.563987 6.949473 7.058588 7.918361 6.809932 8.182621 7.022742 8.547925 1.775520 1.770095 0.000000 3.518543 4.121428 4.532381 3.807845 8.101501 6.096664 2.068645 8.242816 6.054526 5.953138 6.273808 6.290846 7.602405 5.457636 6.694782 7.405558 8.733812 8.053920 2.658722 1.088575 8.092993 7.028545 5.364026 5.099922 6.835969 5.638474 7.245923 5.970178 7.201644 7.515105 8.688213 9.656275 8.940800 9.213240 7.243093 8.977323 3.631326 2.404766 3.074184 0.000000 3.108286 2.978084 4.344716 3.486151 6.802574 5.090735 2.129204 7.312052 4.457583 4.202243 4.812266 4.589597 6.154294 4.226185 5.031486 6.309069 7.175255 7.408790 2.775648 1.092741 7.657114 5.452535 3.891993 3.341139 5.080444 4.052162 5.573120 4.365590 5.643008 5.812388 7.029072 8.123067 7.420990 8.221068 6.661267 8.357118 3.780954 3.090492 2.648067 1.769976 0.000000 2.771546 3.383468 4.088874 2.477459 7.024357 4.984510 2.110483 6.982709 5.581798 5.369745 5.495213 6.051560 6.691571 4.542104 6.385122 6.245318 7.916307 6.769812 3.390686 1.085867 7.054598 6.652656 5.167480 4.375694 6.055233 5.682775 7.056717 5.607172 7.104192 7.003447 7.868871 8.736408 8.316002 7.953106 5.865605 7.614884 4.205803 3.632323 3.779622 1.754106 1.776107 0.000000 4.963623 5.693803 4.230337 4.764971 5.410713 4.093220 6.425108 3.415933 7.729194 8.584212 6.377525 9.982792 6.355343 5.270330 10.953455 4.197922 7.704054 2.154747 7.139990 7.457476 1.091267 8.358838 7.756523 8.203806 8.752731 10.009802 10.461907 10.711191 11.939167 11.135754 8.473027 7.796649 8.105407 3.971735 2.480406 2.477476 6.621948 7.942402 7.695911 8.228716 8.007629 7.199442 0.000000 3.823072 4.285820 2.957133 4.054420 4.207237 2.793661 5.316192 2.795157 6.153602 7.154354 4.859959 8.497903 4.949649 3.812611 9.586629 3.062907 6.308389 2.167530 5.846763 6.455565 1.089907 6.734048 6.127597 6.883386 7.409243 8.483468 8.912997 9.438633 10.531289 9.826992 7.102071 6.543782 6.591440 3.508586 2.502102 3.064935 5.296751 6.757321 6.257308 7.283948 6.866315 6.398900 1.760272 0.000000 5.548355 5.831188 4.720087 5.633922 4.529732 3.943839 7.074461 2.766457 7.293658 8.318786 5.890169 9.719523 5.569030 5.084261 10.808703 3.597612 6.735959 2.169928 7.587521 8.171861 1.090974 7.719607 7.435546 8.159823 8.396237 9.830166 10.024704 10.741012 11.783392 10.918482 7.636696 6.688717 7.046397 2.996154 3.065616 2.516561 6.998215 8.509750 7.941038 9.028373 8.536738 8.051942 1.763473 1.770672 0.000000 C13H24N4O3S 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 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7745,2.1054,-.0453;.2683,.8372,.1336;-1.704,2.0639,1.0535;-1.2233,2.1224,-1.4125;-1.0839,-2.963,.0881;-1.4226,-.6469,-.2382;.2649,3.3291,.184;-3.1028,-2.1529,-.6299;2.143,-1.1506,.8602;3.0657,-1.0888,-.359;.7164,-1.4378,.4969;4.5196,-.8361,.0157;.1709,-2.7262,.4476;-.1832,-.448,.1234;5.438,-.7761,-1.195;-1.8394,-1.9137,-.2453;.9931,-3.9195,.8185;-4.0671,-1.1204,-.9366;.7656,3.5547,1.5346;1.2242,3.6197,-.8748;-4.6562,-.4402,.2885;2.5084,-1.916,1.5489;2.2095,-.2084,1.4098;2.7192,-.302,-1.0367;2.9907,-2.0263,-.92;4.592,.1004,.5778;4.8606,-1.6242,.6942;5.1459,.0244,-1.8777;6.4739,-.5959,-.9037;5.4144,-1.7113,-1.7581;1.9155,-3.9699,.2381;.4305,-4.8349,.6489;1.2798,-3.8882,1.8716;-3.4219,-3.1034,-.5438;-3.6009,-.3763,-1.5834;-4.8586,-1.592,-1.5187;-.0152,3.4049,2.2745;1.0862,4.5927,1.6022;1.6162,2.9127,1.7755;1.5454,4.6531,-.7575;2.1056,2.9755,-.8262;.768,3.5279,-1.8559;-5.3983,.3007,-.0138;-3.8867,.0781,.8604;-5.1502,-1.1596,.9433; 0.2947110 0.2432242 0.1479984 -89.11208 -19.19481 -19.14412 -19.14362 -14.36743 -14.32730 -14.30702 -14.30147 -10.28272 -10.27206 -10.22498 -10.20372 -10.20368 -10.19486 -10.17625 -10.16693 -10.16028 -10.15757 -10.15657 -10.14911 -10.14809 -8.17087 -6.13469 -6.13272 -6.13233 -1.18742 -1.09111 -1.04979 -1.01271 -0.96810 -0.92581 -0.89866 -0.82418 -0.78662 -0.75722 -0.74731 -0.73309 -0.73033 -0.70951 -0.66835 -0.65983 -0.62419 -0.61995 -0.58587 -0.57703 -0.56624 -0.55209 -0.53221 -0.52022 -0.51411 -0.48259 -0.47463 -0.47140 -0.46493 -0.46040 -0.45831 -0.44301 -0.43388 -0.42976 -0.42616 -0.41691 -0.41464 -0.40890 -0.40699 -0.39821 -0.39327 -0.38935 -0.38556 -0.38002 -0.37459 -0.36799 -0.35960 -0.35263 -0.34712 -0.34373 -0.34123 -0.33517 -0.33252 -0.32030 -0.31233 -0.30025 -0.29141 -0.27970 -0.26063 -0.21652 -0.02790 -0.00387 0.00229 0.01041 0.01456 0.01803 0.02245 0.02680 0.03180 0.03484 0.03600 0.03871 0.04376 0.05090 0.05388 0.05580 0.06107 0.06497 0.06778 0.06921 0.07274 0.07442 0.07772 0.08165 0.08241 0.08712 0.08920 0.09193 0.09696 0.10131 0.10203 0.10445 0.10861 0.11131 0.11366 0.11829 0.12073 0.12647 0.12938 0.13096 0.13673 0.14062 0.14234 0.14461 0.15222 0.15339 0.15679 0.16066 0.16124 0.16930 0.17396 0.17441 0.17572 0.17938 0.18266 0.18514 0.18887 0.18980 0.19485 0.19917 0.20133 0.20156 0.20342 0.20713 0.21330 0.21401 0.21527 0.21923 0.22318 0.22577 0.22802 0.23106 0.23402 0.24015 0.24271 0.24350 0.24747 0.24911 0.25259 0.25394 0.25771 0.26158 0.26475 0.26659 0.26808 0.27414 0.27712 0.27992 0.28031 0.28391 0.28797 0.29031 0.29142 0.29497 0.29770 0.30171 0.30488 0.30933 0.31376 0.31820 0.32006 0.32268 0.32958 0.33321 0.33532 0.33841 0.34226 0.34729 0.34937 0.35265 0.35831 0.36427 0.36791 0.37129 0.38043 0.38480 0.38955 0.39531 0.39707 0.40600 0.41396 0.41536 0.41835 0.42404 0.42769 0.43683 0.43975 0.44485 0.45007 0.45553 0.46010 0.46430 0.47002 0.47675 0.48522 0.49075 0.49482 0.51319 0.51748 0.52319 0.53876 0.54067 0.54728 0.55991 0.56100 0.56557 0.56905 0.58301 0.58732 0.58838 0.59949 0.60288 0.60942 0.61840 0.62257 0.62853 0.63350 0.63895 0.64274 0.64764 0.65114 0.65424 0.66314 0.66863 0.67802 0.68057 0.68462 0.68570 0.69059 0.69326 0.69490 0.70002 0.70416 0.71388 0.71783 0.72127 0.72673 0.72853 0.73603 0.74410 0.74626 0.75226 0.76365 0.77043 0.77293 0.78056 0.78790 0.79356 0.79635 0.80149 0.80848 0.81382 0.82512 0.83813 0.84367 0.85265 0.86427 0.86620 0.88105 0.89925 0.90652 0.91152 0.92002 0.93011 0.93341 0.94278 0.94807 0.95517 0.97079 0.97243 0.97824 1.00129 1.00839 1.01382 1.01854 1.02300 1.02577 1.04098 1.04774 1.05246 1.06285 1.07141 1.07745 1.08607 1.09153 1.10084 1.10723 1.12417 1.12635 1.13619 1.15626 1.16299 1.17763 1.18740 1.19676 1.20502 1.21044 1.22174 1.23210 1.24480 1.25076 1.25668 1.27533 1.27998 1.29568 1.30993 1.32046 1.32741 1.32999 1.35743 1.36080 1.37138 1.39146 1.39978 1.42270 1.43659 1.43795 1.45122 1.46085 1.46551 1.47422 1.47705 1.48705 1.48853 1.50221 1.51979 1.53116 1.54014 1.54422 1.54581 1.54946 1.56231 1.57039 1.57283 1.57807 1.58723 1.59031 1.59224 1.59732 1.61027 1.61778 1.62045 1.62493 1.63071 1.63246 1.63866 1.64106 1.64772 1.65904 1.66327 1.66852 1.68390 1.68480 1.69281 1.69755 1.70399 1.70744 1.71720 1.72013 1.72762 1.74109 1.75329 1.76441 1.77487 1.78023 1.78852 1.79244 1.80128 1.80795 1.81051 1.83001 1.83068 1.83602 1.84584 1.86317 1.87573 1.88240 1.89620 1.91332 1.92108 1.92818 1.93922 1.96044 1.96581 1.98544 1.99411 1.99667 2.02035 2.02796 2.03189 2.05160 2.05666 2.06977 2.07631 2.08331 2.08574 2.10455 2.12230 2.13736 2.13906 2.14754 2.16477 2.17309 2.17867 2.19093 2.19553 2.20855 2.22636 2.23970 2.24165 2.25585 2.30983 2.31976 2.32675 2.33783 2.34081 2.34967 2.35663 2.38105 2.39213 2.40006 2.41721 2.42026 2.44029 2.44400 2.45567 2.46940 2.47605 2.49031 2.49790 2.51940 2.52197 2.53069 2.53340 2.54256 2.54559 2.55141 2.55640 2.55925 2.56974 2.57656 2.58571 2.59069 2.59761 2.60591 2.60884 2.62377 2.62966 2.63254 2.64058 2.64626 2.65252 2.66140 2.67054 2.67537 2.67947 2.69179 2.69960 2.71552 2.71740 2.72299 2.73809 2.74223 2.76005 2.76386 2.77386 2.78107 2.78561 2.79017 2.80496 2.81282 2.82190 2.83303 2.83876 2.84372 2.85566 2.86615 2.87235 2.87795 2.89178 2.90273 2.90773 2.91554 2.92912 2.94206 2.94950 2.95602 2.97235 2.97786 2.99290 3.00924 3.02601 3.04302 3.04947 3.05623 3.08257 3.09604 3.10054 3.12383 3.14626 3.16374 3.19158 3.20171 3.25949 3.28345 3.31794 3.34409 3.41645 3.44366 3.47021 3.48164 3.52475 3.57320 3.58936 3.62172 3.64179 3.70397 3.71429 3.73247 3.77716 3.78807 3.78978 3.79951 3.81004 3.82251 3.82597 3.82799 3.83005 3.84381 3.86238 3.86474 3.88577 3.89846 3.95883 3.97718 3.99709 4.01305 4.04139 4.05501 4.12565 4.23848 4.25541 4.30195 4.36807 4.40994 4.45514 4.47844 4.56649 4.81474 4.82269 4.90111 5.00207 5.04938 5.05992 5.12184 5.13598 5.16759 5.23523 5.29024 5.33105 5.34023 5.74080 8.21932 17.33528 17.46880 17.53525 23.73976 23.89806 23.90179 23.92703 23.93940 23.94390 23.95220 23.96143 23.96754 23.99193 24.00408 24.02657 24.12556 35.44991 35.61208 35.75205 35.76300 49.86211 49.91219 49.96967 189.33129 1-A. 5.2081 0.5352 1.4255 5.4262 -124.0029 -121.2235 -137.9467 15.0276 4.8802 2.3497 3.7215 6.5009 -10.2223 15.0276 4.8802 2.3497 -68.7768 89.8080 8.8357 45.2338 -34.1476 -13.3854 5.2815 11.3675 14.2015 -9.0517 -5269.8666 -3864.1105 -686.0343 175.7219 124.1039 144.5402 30.3759 15.7650 13.9217 -1504.6411 -1056.7053 -774.7722 15.5858 30.2381 27.1371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0946,-.5734,.1455;-.5047,-.6309,-.3926;-2.8424,.3141,-.728;-2.07,-.3578,1.5824;2.0953,2.4593,.1005;-.123,1.5798,.176;-2.5255,-2.1292,-.1642;.3129,3.775,.7565;2.1707,-1.2226,-.8898;2.2866,-2.1831,.3079;1.7117,.156,-.4876;2.6597,-3.6085,-.1056;2.5552,1.265,-.2966;.3724,.4266,-.2137;2.7608,-4.5645,1.0847;.7722,2.5748,.3288;4.0358,1.1605,-.5358;-1.099,4.0964,.9481;-2.6606,-2.4936,-1.5889;-1.8547,-3.1588,.6548;-1.8562,4.3522,-.3552;3.1333,-1.1627,-1.4026;1.4612,-1.6404,-1.6115;1.3328,-2.1967,.8476;3.0346,-1.7946,1.0096;1.912,-3.9841,-.8156;3.6144,-3.5913,-.6459;1.8094,-4.6241,1.6243;3.026,-5.577,.7644;3.5237,-4.2296,1.7959;4.4681,.3279,.026;4.5299,2.0848,-.237;4.2438,.9795,-1.5954;.9865,4.5269,.7652;-1.5693,3.2796,1.4997;-1.1337,4.9824,1.5858;-3.221,-1.7286,-2.1221;-3.223,-3.4269,-1.6277;-1.6831,-2.6389,-2.0602;-2.4541,-4.0669,.5831;-.8425,-3.361,.2908;-1.8197,-2.8485,1.6971;-2.8954,4.6183,-.1378;-1.8598,3.4595,-.9851;-1.4014,5.1747,-.9158; 0.000000 1.679505 0.000000 1.452582 2.543701 0.000000 1.453160 2.534811 2.527059 0.000000 5.172516 4.068477 5.446938 5.242275 0.000000 2.919681 2.314327 3.132784 3.085893 2.387486 0.000000 1.643773 2.526002 2.527446 2.529050 6.517376 4.432182 0.000000 5.007831 4.626126 4.912981 4.841499 2.310521 2.312156 6.615426 0.000000 4.436869 2.784732 5.245767 4.984245 3.813475 3.774901 4.837594 5.580109 0.000000 4.670353 3.269735 5.797887 4.892416 4.651001 4.470211 4.835471 6.292567 1.539714 0.000000 3.926948 2.353835 4.563168 4.341664 2.408017 2.415328 4.824967 4.074600 1.507537 2.536663 0.000000 5.646071 4.354509 6.785804 5.982175 6.097499 5.894144 5.392398 7.795354 2.558703 1.530340 3.900745 0.000000 5.019522 3.600865 5.497619 5.249360 1.340002 2.737690 6.111543 3.526651 2.586035 3.510976 1.406364 4.878346 0.000000 2.686064 1.385429 3.257542 3.131490 2.683166 1.314208 3.864173 3.486699 2.531925 3.278253 1.393609 4.639567 2.339763 0.000000 6.354978 5.321553 7.647391 6.425004 7.123542 6.847903 5.952797 8.697548 3.926260 2.549334 5.084808 1.530024 5.994376 5.683428 0.000000 4.261873 3.525244 4.392366 4.271933 1.347599 1.347137 5.765881 1.354434 4.226174 4.993145 2.720298 6.479547 2.299057 2.251465 7.449487 0.000000 6.407201 4.883168 6.932691 6.638674 2.420149 4.240003 7.349172 4.729230 3.046801 3.866720 2.532335 4.982204 1.503427 3.750070 6.084975 3.660389 0.000000 4.841764 4.949547 4.489363 4.602701 3.688095 2.807507 6.483062 1.460607 6.508447 7.162715 5.048617 8.637351 4.787394 4.120963 9.483019 2.490031 6.098123 0.000000 2.648711 3.090107 2.942363 3.868810 7.071356 5.113401 1.476727 7.323813 5.044316 5.307403 5.229707 5.634566 6.557520 4.429128 6.389713 6.414861 7.700824 7.232088 0.000000 2.645972 3.051250 3.866389 2.958482 6.890109 5.067800 1.476788 7.265486 4.726412 4.268821 5.001254 4.600065 6.318425 4.309227 4.843994 6.315184 7.400840 7.300380 2.475100 0.000000 4.956763 5.163266 4.173452 5.097449 4.405126 3.312494 6.518654 2.504786 6.897767 7.766132 5.509623 9.155791 5.384657 4.516297 10.143833 3.245870 6.703323 1.528851 7.002440 7.578640 0.000000 5.484068 3.812858 6.192336 6.052441 4.056576 4.540560 5.872787 6.082583 1.092322 2.164216 2.144046 2.808598 2.729674 3.400308 4.230485 4.747781 2.638771 7.148173 5.947710 5.753081 7.510424 0.000000 4.107229 2.523781 4.808486 4.931034 4.487792 4.009257 4.269352 6.021004 1.094797 2.158630 2.133647 2.752709 3.371436 2.722409 4.184330 4.691156 3.953505 6.783548 4.209260 4.293879 6.963783 1.751473 0.000000 3.856811 2.714056 5.120435 3.937076 4.776858 4.102724 3.989308 6.058932 2.160933 1.095959 2.731582 2.159239 3.845361 2.988418 2.775184 4.832277 4.526706 6.747406 4.687363 3.335128 7.382754 3.061715 2.524437 0.000000 5.342925 3.980817 6.481131 5.333809 4.450179 4.695901 5.692525 6.204222 2.163657 1.096784 2.792184 2.162102 3.361052 3.676650 2.784411 4.967210 3.481805 7.196821 6.298905 5.088529 7.972805 2.495450 3.060906 1.756221 0.000000 5.348808 4.154946 6.409915 5.895515 6.510822 6.006800 4.853523 8.076719 2.774661 2.155483 4.157882 1.097325 5.313766 4.710329 2.160647 6.754872 5.572793 8.801812 4.871181 4.126958 9.160017 3.129926 2.515923 2.509242 3.063604 0.000000 6.505907 5.078881 7.546472 6.908918 6.282852 6.432997 6.329964 8.193242 2.784747 2.157717 4.205595 1.097140 4.982674 5.180823 2.161173 6.859184 4.771693 9.157368 6.439722 5.638332 9.649398 2.588788 3.061803 3.062832 2.510933 1.755382 0.000000 5.816875 5.036728 7.180430 5.766533 7.251122 6.657326 5.311757 8.575458 4.245261 2.814099 5.226767 2.178812 6.239197 5.563557 1.095457 7.387722 6.563927 9.217576 5.902912 4.063600 9.895937 4.784984 4.415231 2.592812 3.144143 2.524531 3.078773 0.000000 7.186034 6.186108 8.448087 7.340174 8.117173 7.840996 6.600667 9.737602 4.735926 3.503319 6.013425 2.183097 6.939696 6.636353 1.094566 8.468785 6.935687 10.517771 6.883491 5.448051 11.121053 4.918600 4.856951 3.781504 3.790344 2.504877 2.505612 1.768495 0.000000 6.903376 5.828204 8.218421 6.806312 7.046741 7.047794 6.696744 8.687025 4.252802 2.816510 5.266038 2.178985 5.958794 5.970751 1.095331 7.484859 5.895160 9.560914 7.260541 5.601434 10.354632 4.448402 4.750568 3.135600 2.605202 3.078534 2.525446 1.767444 1.768284 0.000000 6.625397 5.081652 7.349284 6.755655 3.190366 4.761055 7.415123 5.448115 2.919094 3.338261 2.809123 4.333977 2.154400 4.103957 5.288767 4.335849 1.093522 6.785584 7.835004 7.247847 7.505784 2.458572 3.949288 4.108426 2.743567 5.082894 4.066977 5.843482 6.123116 4.979542 0.000000 7.148200 5.722450 7.597844 7.268744 2.486245 4.698404 8.218381 4.650501 4.114731 4.852292 3.424271 5.994075 2.138996 4.476119 7.006363 3.831503 1.089871 6.093883 8.630929 8.309921 6.777712 3.722312 5.018272 5.452477 4.340408 6.634775 5.763947 7.474987 7.871914 6.709486 1.777520 0.000000 6.754103 5.156383 7.170025 7.193770 3.111583 4.750482 7.585224 5.366431 3.105603 4.177965 2.883894 5.077263 2.149381 4.147635 6.333830 4.277782 1.094847 6.688040 7.728731 7.705937 7.079773 2.420639 3.821877 4.952824 3.992886 5.539217 4.710566 6.906042 7.073792 6.257331 1.761743 1.774505 0.000000 5.990826 5.492401 5.885327 5.819733 2.438447 3.203638 7.582920 1.009486 6.098939 6.850052 4.604382 8.351177 3.772005 4.260020 9.268353 2.011688 4.724711 2.137282 8.254077 8.194780 3.060505 6.455950 6.626347 6.733018 6.649429 8.705883 8.648758 9.227984 10.307603 9.174744 5.504445 4.418565 5.363412 0.000000 4.117666 4.472805 3.921375 3.672548 4.007531 2.594877 5.739108 2.083422 6.321914 6.791873 4.946903 8.240597 4.929192 3.853002 8.969472 2.711209 6.328586 1.092146 6.637749 6.499849 2.161867 7.090281 6.562731 6.231986 6.869037 8.381038 8.870365 8.596488 10.004800 9.078263 6.880021 6.453250 6.975867 2.937275 0.000000 5.819355 5.984873 5.483264 5.421623 4.358717 3.819264 7.454814 2.058639 7.453106 8.042133 5.974107 9.542237 5.565091 5.124642 10.322830 3.317985 6.769869 1.092185 8.264425 8.225939 2.164894 8.056053 7.798523 7.626831 7.977096 9.769422 10.051496 10.047305 11.378828 10.324575 7.448280 6.617756 7.420276 2.318627 1.759793 0.000000 2.783054 3.402130 2.501918 4.114290 7.123320 5.081778 2.116000 7.145954 5.553760 6.036933 5.527603 6.494796 6.757065 4.604198 7.355805 6.361756 7.970173 6.918070 1.087926 3.409315 6.477720 6.419891 4.710794 5.456626 6.996030 5.756914 7.236822 6.908269 7.884581 8.191216 8.244139 8.841511 7.958295 8.072804 6.397438 7.946257 0.000000 3.544021 4.090544 3.866479 4.588455 8.119049 6.158785 2.076636 8.369888 5.873268 5.970680 6.203878 6.079127 7.561286 5.456672 6.667661 7.470632 8.656014 8.230826 1.090361 2.674688 8.000133 6.751305 5.013392 5.328741 6.984121 5.228632 6.909536 6.110148 7.028172 7.608087 8.717051 9.613592 8.670122 9.311731 7.582355 9.241667 1.768805 0.000000 3.049691 2.863812 3.440767 4.315258 6.703450 5.023099 2.136373 7.283936 4.269284 4.644719 4.669943 4.860027 6.026018 4.126864 5.774635 6.238433 7.033069 7.399648 1.094879 2.769656 7.198061 5.080254 3.329404 4.212560 5.691471 4.035261 5.565138 5.451036 6.227833 6.671556 7.140803 8.014890 6.959641 8.152114 6.907503 8.466331 1.788184 1.783105 0.000000 3.539080 4.069176 4.589474 3.860541 7.970012 6.122474 2.078081 8.317571 5.625643 5.108604 6.027653 5.180229 7.368522 5.367953 5.262532 7.388210 8.408073 8.283062 2.689901 1.090378 8.492318 6.602713 5.102319 4.231727 5.955761 4.585391 6.209928 4.423955 5.687200 6.101672 8.218345 9.343011 8.664490 9.258683 7.456099 9.199925 3.657060 2.426657 3.101722 0.000000 3.059270 2.834509 4.306233 3.491975 6.522476 4.994181 2.134648 7.243909 3.878929 3.343481 4.415750 3.533270 5.769637 4.009486 3.881104 6.151587 6.702606 7.490668 2.755172 1.094496 7.806271 4.848420 3.447675 2.529294 4.242952 3.033165 4.560160 3.225895 4.483369 4.699309 6.471549 7.667994 6.947536 8.110978 6.788678 8.448271 3.760831 3.058075 2.599060 1.783473 0.000000 2.767466 3.318706 4.114504 2.505928 6.785983 4.980200 2.116590 7.021697 5.025826 4.385674 5.125506 4.887976 6.327336 4.379801 4.929596 6.164630 7.439415 7.022296 3.410345 1.088006 7.487582 6.081288 4.813576 3.329376 5.014806 4.639919 5.964145 4.040837 5.638735 5.519883 7.240096 8.270190 7.890518 7.946036 6.136378 7.861708 4.219450 3.654832 3.765550 1.768518 1.787436 0.000000 5.260778 5.773640 4.344806 5.329327 5.442948 4.125251 6.757683 3.435713 7.768311 8.562211 6.423464 9.926790 6.401505 5.315529 10.854090 4.224383 7.756051 2.163009 7.262261 7.886386 1.094602 8.447840 7.766817 8.080457 8.809490 9.877919 10.489700 10.519645 11.824598 11.100917 8.523845 7.846295 8.144607 3.986609 2.496408 2.491379 6.657863 8.188590 7.604765 8.726260 8.250270 7.763859 0.000000 4.195031 4.349625 3.305320 4.605220 4.221651 2.810417 5.687770 2.802407 6.178671 7.120697 4.890515 8.435462 4.978208 3.844025 9.487858 3.071964 6.343938 2.172943 6.037028 6.818511 1.092524 6.816982 6.118079 6.748712 7.452534 8.346496 8.932896 9.252997 10.420686 9.789776 7.132482 6.578652 6.616477 3.507757 2.508204 3.075055 5.482915 7.049425 6.194976 7.711020 7.013000 6.854733 1.770091 0.000000 5.886248 5.897710 5.073152 6.107054 4.542422 3.968633 7.427994 2.773906 7.327038 8.320854 5.921395 9.710516 5.596807 5.117023 10.778589 3.610185 6.769144 2.174434 7.800101 8.492348 1.094307 7.807947 7.424560 8.057526 8.482718 9.740302 10.103174 10.619730 11.748350 10.956814 7.670061 6.722301 7.066163 2.991264 3.074798 2.523212 7.240284 8.821157 7.901966 9.421366 8.638630 8.448328 1.773953 1.776721 0.000000 C13H24N4O3S 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 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0014,2.1966,-.151;.4299,.6684,.3985;-1.0193,2.732,.733;-.2263,2.1061,-1.5833;-1.9912,-2.5748,-.0164;-1.6439,-.2153,-.1258;1.4222,2.9754,.1263;-3.6904,-1.1483,-.6618;1.6259,-1.7947,.9058;2.5678,-1.7023,-.3087;.1726,-1.6678,.5257;4.0473,-1.7347,.0811;-.7171,-2.7447,.362;-.4017,-.4292,.2463;4.9815,-1.6289,-1.126;-2.4101,-1.316,-.2529;-.2728,-4.1593,.6109;-4.3293,.1503,-.8585;1.7692,3.2072,1.5428;2.5644,2.548,-.7065;-4.7302,.8445,.4433;1.7963,-2.7393,1.4271;1.8821,-1,1.6138;2.3541,-.7771,-.856;2.3493,-2.5277,-.9971;4.2535,-.9125,.778;4.2578,-2.6616,.6291;4.8131,-.6955,-1.6741;6.0329,-1.6517,-.8225;4.8185,-2.4565,-1.8247;.6274,-4.3965,.0371;-1.0643,-4.8551,.3333;-.0317,-4.3077,1.6685;-4.2682,-1.976,-.6512;-3.6508,.7883,-1.429;-5.21,-.0261,-1.4799;.9051,3.5842,2.0858;2.5496,3.9685,1.5598;2.142,2.2945,2.019;3.3124,3.3398,-.6564;2.9987,1.6132,-.3383;2.2534,2.4305,-1.7424;-5.2305,1.7927,.2226;-3.8519,1.0596,1.0564;-5.4176,.2205,1.0227; 0.3100244 0.2389639 0.1493044 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 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= 614 RedAO= T EigKep= 1.01D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 1.73D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 2.04904145e+00 2.10560567e-01 5.60820715e-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 41 42 43 44 45 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002870177 -0.006631908 -0.000719647 0.003326560 -0.013775831 -0.002322217 -0.004934958 0.010579941 -0.011429942 -0.004185289 0.004442190 0.015220397 0.007562232 0.009051731 0.000634730 -0.010175088 0.001604340 0.002401486 -0.006562202 -0.001369136 -0.000134746 0.001456367 0.007492957 0.002647049 0.000572813 -0.000684558 -0.004005189 -0.000082309 0.000073686 0.002352876 -0.000210240 -0.002446236 -0.001380473 0.000235632 -0.001073834 -0.001681634 0.006184828 -0.004929314 -0.002406286 0.010283661 0.002636558 -0.001064420 0.000958757 -0.002516628 0.001969427 -0.000192842 0.000485463 0.000266535 0.005199408 0.000396989 -0.000546924 -0.005620172 0.002567409 0.004152497 -0.000282910 -0.003227908 -0.009452861 0.000388944 -0.006877396 0.007154022 -0.002950274 0.000082860 -0.003187292 0.000810367 0.000160686 0.000065832 -0.002168364 0.000074260 0.000376564 -0.001604016 0.000077895 0.000442076 0.000972809 0.000777468 0.000267058 -0.001495000 -0.000647280 -0.000955510 0.001497540 0.000465203 -0.001092745 -0.002075934 -0.000045012 0.001234206 0.000806152 -0.002212942 -0.000775401 0.001651708 0.001314368 0.001197978 -0.000032124 -0.001905171 0.000917988 0.000090235 0.001701181 0.000600992 -0.000366857 -0.000728009 -0.001993545 0.001902126 0.001737909 -0.000035968 0.000028403 -0.001559298 0.000567652 0.000042132 0.001759817 0.000992895 -0.000179380 0.002294816 0.000145112 -0.001419468 -0.001379436 0.000696749 0.002631711 -0.000075592 0.001238244 -0.001459142 -0.000956491 -0.001028086 0.002564919 0.000588917 -0.001249939 -0.000122887 0.002104375 0.000864932 -0.002189588 0.000560035 0.001017560 0.000456509 -0.001601321 -0.000924216 0.001555410 0.001612245 -0.001037819 0.015220397 0.003648877 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1353.03202155315 -1353.03206000940 -0.000038456253 -1353.03206021058 -0.000000201183 -1353.03206032882 -0.000000118240 -1353.03206038289 -0.000000054071 -1353.03206038464 -0.000000001745 -1353.03206038484 -0.000000000203 -1353.03206038487 -0.000000000026 -1353.03206038476 0.000000000104 -1353.03206038491 -0.000000000144 -1353.03206038 10 1.348430095682e+03 -7.272071149128e+03 2.520878889912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 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) PT89905.700S 2022-07-19T20:17:29.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.863066 -0.034663 -0.265933 -0.249311 -0.206357 -0.137478 -0.377286 -0.296559 -0.484916 -0.189604 0.574277 -0.248771 -0.269539 -0.148361 -0.609706 0.016492 -0.675497 -0.129321 -0.386332 -0.392783 -0.411352 0.151813 0.161727 0.140103 0.142452 0.141008 0.144624 0.140339 0.145126 0.142301 0.179412 0.168642 0.188247 0.330684 0.161586 0.158803 0.192691 0.178540 0.184844 0.178912 0.187590 0.192452 0.150580 0.151610 0.145847 -0.00000 -89.11379 -19.19369 -19.14790 -19.14777 -14.37184 -14.32974 -14.31216 -14.30535 -10.28571 -10.27703 -10.22919 -10.20623 -10.20622 -10.19798 -10.18014 -10.16925 -10.16315 -10.15928 -10.15892 -10.15148 -10.15098 -8.17209 -6.13594 -6.13396 -6.13350 -1.17642 -1.08098 -1.04524 -1.00619 -0.96224 -0.92072 -0.89511 -0.82142 -0.78395 -0.75391 -0.74321 -0.73077 -0.72908 -0.70708 -0.66493 -0.65659 -0.62192 -0.61837 -0.58514 -0.57676 -0.56474 -0.54857 -0.52940 -0.51754 -0.51090 -0.47768 -0.47387 -0.46766 -0.46414 -0.45818 -0.45502 -0.44100 -0.43148 -0.42797 -0.42459 -0.41734 -0.41505 -0.40976 -0.40815 -0.39678 -0.39331 -0.38996 -0.38419 -0.37918 -0.37381 -0.36831 -0.35825 -0.35159 -0.34779 -0.34369 -0.34314 -0.33558 -0.33240 -0.32134 -0.31329 -0.29984 -0.29200 -0.28358 -0.26269 -0.21751 -0.03160 -0.00821 -0.00046 0.00910 0.01124 0.01626 0.01857 0.02654 0.02858 0.03344 0.03575 0.03857 0.04344 0.04831 0.05227 0.05418 0.06209 0.06562 0.06669 0.07003 0.07106 0.07307 0.07562 0.07882 0.08384 0.08491 0.08783 0.09039 0.09214 0.09907 0.10156 0.10480 0.10913 0.11021 0.11198 0.11624 0.11891 0.12564 0.12769 0.13010 0.13687 0.13858 0.14318 0.14545 0.14801 0.14936 0.15496 0.15785 0.16258 0.16735 0.16904 0.17169 0.17474 0.17902 0.18111 0.18304 0.18581 0.18879 0.19242 0.19601 0.19842 0.20187 0.20494 0.20682 0.20950 0.21153 0.21389 0.21665 0.22158 0.22512 0.22668 0.22952 0.23207 0.23308 0.23985 0.24126 0.24388 0.24553 0.25048 0.25260 0.25429 0.25760 0.25954 0.26479 0.26676 0.26921 0.27463 0.27812 0.27911 0.28009 0.28142 0.28770 0.28852 0.29100 0.29330 0.29910 0.29969 0.30606 0.31066 0.31489 0.31945 0.32156 0.32435 0.32721 0.33120 0.33408 0.33895 0.34185 0.34743 0.34999 0.35182 0.35677 0.36245 0.36685 0.36976 0.37761 0.37941 0.38642 0.39183 0.39434 0.40172 0.40813 0.41280 0.41607 0.42418 0.42914 0.43161 0.43682 0.44286 0.44324 0.45797 0.46126 0.46370 0.46834 0.47671 0.48560 0.48721 0.49605 0.50853 0.51564 0.51982 0.52797 0.53494 0.54236 0.54989 0.55784 0.56609 0.56789 0.57520 0.58959 0.59111 0.59451 0.60186 0.60608 0.61720 0.62006 0.62374 0.62993 0.63597 0.63809 0.64631 0.64791 0.66001 0.66212 0.66728 0.67179 0.67797 0.68218 0.69121 0.69232 0.69680 0.69872 0.70274 0.70623 0.71241 0.71556 0.71949 0.72208 0.73281 0.73491 0.74180 0.74894 0.75471 0.76110 0.77191 0.77653 0.78336 0.79025 0.79468 0.80222 0.81068 0.81273 0.81991 0.82696 0.83677 0.84567 0.85580 0.86751 0.87335 0.88425 0.88918 0.90160 0.91419 0.91764 0.92823 0.93814 0.94189 0.95280 0.95541 0.97020 0.97492 0.97748 0.99909 1.00716 1.01026 1.01549 1.01806 1.02921 1.03193 1.04515 1.05292 1.05766 1.06641 1.07008 1.07673 1.08740 1.09981 1.11206 1.11872 1.12437 1.14429 1.14964 1.15739 1.17727 1.17851 1.18730 1.20173 1.21078 1.22166 1.23122 1.23974 1.24555 1.25816 1.26721 1.27376 1.28012 1.30541 1.30988 1.32421 1.33733 1.34648 1.35244 1.37122 1.37514 1.40140 1.41984 1.42848 1.43416 1.44651 1.45721 1.46841 1.47020 1.47615 1.48925 1.49171 1.50076 1.52198 1.52627 1.53159 1.53269 1.54717 1.55230 1.55829 1.56403 1.57004 1.57680 1.58263 1.58613 1.59194 1.59424 1.60408 1.60834 1.61346 1.62150 1.62197 1.63072 1.63153 1.63498 1.64392 1.64980 1.66250 1.66624 1.67703 1.67822 1.68461 1.69696 1.69911 1.70447 1.71408 1.71829 1.72708 1.73351 1.75041 1.76045 1.76844 1.77545 1.78242 1.78592 1.80108 1.80510 1.80686 1.82487 1.83070 1.83482 1.84530 1.85149 1.86736 1.87701 1.89440 1.89917 1.91199 1.92090 1.93753 1.95181 1.95988 1.97362 1.97957 1.98625 2.00320 2.02175 2.02502 2.04317 2.05066 2.06213 2.07607 2.07987 2.09154 2.10154 2.11080 2.12189 2.12962 2.13442 2.14494 2.17310 2.17597 2.18436 2.18940 2.20733 2.21581 2.23203 2.24820 2.25443 2.28944 2.31281 2.32880 2.33099 2.33673 2.34151 2.34833 2.37925 2.38981 2.39592 2.41931 2.42564 2.43393 2.44508 2.45381 2.46807 2.47180 2.48288 2.50053 2.51323 2.52195 2.52505 2.52951 2.53619 2.54187 2.54396 2.55252 2.55787 2.56495 2.57165 2.57704 2.58271 2.58846 2.59637 2.60321 2.61650 2.61965 2.62780 2.62898 2.63871 2.65056 2.65839 2.66543 2.67184 2.67344 2.69366 2.69664 2.70012 2.71191 2.71451 2.72294 2.73619 2.74476 2.75268 2.76918 2.78191 2.78943 2.79784 2.80707 2.81372 2.81508 2.82124 2.82744 2.84179 2.84879 2.85387 2.86268 2.86687 2.88757 2.89350 2.89795 2.90314 2.92595 2.93413 2.94497 2.95216 2.95713 2.97668 2.98701 2.99254 3.01742 3.01823 3.03618 3.04476 3.07734 3.08991 3.09822 3.10486 3.13118 3.14487 3.16892 3.18469 3.23487 3.27179 3.29634 3.32190 3.39012 3.42075 3.44629 3.46583 3.49773 3.54833 3.56671 3.60635 3.61206 3.68965 3.69433 3.71112 3.77419 3.78006 3.78437 3.79680 3.80096 3.81521 3.81726 3.81894 3.82143 3.83155 3.85492 3.85529 3.87706 3.89369 3.95414 3.97104 3.98756 4.00346 4.02764 4.05262 4.11017 4.21807 4.23235 4.28555 4.34870 4.39973 4.42590 4.44698 4.55927 4.77678 4.78939 4.87092 5.00538 5.04199 5.06502 5.10221 5.12649 5.15274 5.21202 5.28018 5.30980 5.32283 5.71712 8.18957 17.32714 17.44845 17.50592 23.71790 23.87799 23.88629 23.90714 23.91360 23.93002 23.93654 23.94205 23.95839 23.98202 23.98886 24.00478 24.09789 35.43379 35.59401 35.72337 35.73293 49.85714 49.90316 49.95773 189.29716 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 41 42 43 44 45 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.782711 -0.041108 -0.232510 -0.292754 -0.202060 -0.118930 -0.327237 -0.298208 -1.688608 -0.010076 1.676641 -0.298805 -0.289060 -0.296686 -0.653113 0.072760 -0.561044 -0.144163 -0.374802 -0.427849 -0.414901 0.169706 0.175638 0.142547 0.142328 0.143410 0.144698 0.139451 0.147334 0.144590 0.181667 0.169815 0.189446 0.329785 0.165452 0.160552 0.195159 0.180686 0.186521 0.182894 0.198689 0.196702 0.151860 0.153837 0.147033 -0.00000 2.00252620e+00 -6.30175390e-01 8.36667568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0899 -1.6017 2.1266 5.7441 -112.6259 -132.6783 -138.7109 11.7804 5.5110 2.7524 15.3792 -4.6732 -10.7059 11.7804 5.5110 2.7524 -71.9837 14.9746 11.7732 63.6181 27.4305 -18.0158 6.4287 8.7946 22.1272 4.6874 -5085.7070 -3890.4407 -667.3630 179.3142 137.1901 99.6420 24.2017 17.3438 20.4798 -1511.5191 -1045.9741 -757.7188 4.1086 40.2823 32.4671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1353.0320604 1.307E-9 1.097E-5 -6.6120392,14.3797255,-7.7676863,4.4654931,1.1487461,4.9083036 C01 [X(C13H24N4O3S1)] 1.0781614 -1.7895096 -0.8616659 -0.000042052 0.000013217 0.000038685 0.000045239 0.000018480 -0.000021481 0.000002872 -0.000001446 -0.000008043 -0.000004862 -0.000003280 -0.000002771 0.000014562 0.000009573 -0.000007922 0.000007278 0.000046989 -0.000012593 -0.000006767 -0.000013066 -0.000001068 -0.000002501 0.000004335 -0.000029709 0.000000515 -0.000006521 -0.000006976 0.000003511 -0.000001910 0.000006191 -0.000000399 0.000005490 0.000002781 0.000000703 0.000001083 0.000001467 -0.000015804 0.000006242 -0.000017951 -0.000001940 -0.000046528 -0.000001873 0.000002621 -0.000000039 0.000006556 -0.000008584 -0.000022466 0.000032294 0.000001438 -0.000004024 0.000007637 -0.000001464 0.000000490 -0.000001195 -0.000002462 -0.000009478 0.000007448 0.000012896 0.000002279 0.000003556 -0.000000729 -0.000001018 -0.000007979 -0.000002032 0.000001359 -0.000000853 -0.000001770 -0.000003968 0.000005122 -0.000000566 0.000001971 0.000000625 -0.000000422 0.000000214 0.000000699 0.000000025 0.000000070 0.000005721 0.000000084 -0.000000585 0.000005084 0.000000112 0.000004138 0.000003221 0.000000164 0.000002695 0.000005889 -0.000000079 0.000002757 0.000003293 -0.000000881 0.000000411 -0.000004401 -0.000001433 -0.000001073 -0.000003256 -0.000005844 -0.000000247 -0.000003139 -0.000000049 -0.000001521 -0.000002713 0.000002739 -0.000000692 -0.000006550 0.000002623 0.000002020 -0.000008711 0.000005339 0.000000868 0.000002326 -0.000006739 0.000000700 0.000002802 -0.000000841 -0.000004994 0.000008176 0.000001861 0.000002748 0.000003688 0.000004422 -0.000002902 0.000007941 -0.000002182 0.000003094 0.000000892 0.000001158 -0.000001270 -0.000004125 0.000000937 -0.000000977 -0.000003198 -0.000000696 -0.000003219 -0.000005589 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0946,-.5734,.1455;-.5047,-.6309,-.3926;-2.8424,.3141,-.728;-2.07,-.3578,1.5824;2.0953,2.4593,.1005;-.123,1.5798,.176;-2.5255,-2.1292,-.1642;.3129,3.775,.7565;2.1707,-1.2226,-.8898;2.2866,-2.1831,.3079;1.7117,.156,-.4876;2.6597,-3.6085,-.1056;2.5552,1.265,-.2966;.3724,.4266,-.2137;2.7608,-4.5645,1.0847;.7722,2.5748,.3288;4.0358,1.1605,-.5358;-1.099,4.0964,.9481;-2.6606,-2.4936,-1.5889;-1.8547,-3.1588,.6548;-1.8562,4.3522,-.3552;3.1333,-1.1627,-1.4026;1.4612,-1.6404,-1.6115;1.3328,-2.1967,.8476;3.0346,-1.7946,1.0096;1.912,-3.9841,-.8156;3.6144,-3.5913,-.6459;1.8094,-4.6241,1.6243;3.026,-5.577,.7644;3.5237,-4.2296,1.7959;4.4681,.3279,.026;4.5299,2.0848,-.237;4.2438,.9795,-1.5954;.9865,4.5269,.7652;-1.5693,3.2796,1.4997;-1.1337,4.9824,1.5858;-3.221,-1.7286,-2.1221;-3.223,-3.4269,-1.6277;-1.6831,-2.6389,-2.0602;-2.4541,-4.0669,.5831;-.8425,-3.361,.2908;-1.8197,-2.8485,1.6971;-2.8954,4.6183,-.1378;-1.8598,3.4595,-.9851;-1.4014,5.1747,-.9158; Gaussian 16 GINC-VELLON APULGAR Optimization bupirimate CONF41 octanol EM64L-G16RevC.01 129 C1[X(C13H24N4O3S)] 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 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0946,-.5734,.1455;-.5047,-.6309,-.3926;-2.8424,.3141,-.728;-2.07,-.3578,1.5824;2.0953,2.4593,.1005;-.123,1.5798,.176;-2.5255,-2.1292,-.1642;.3129,3.775,.7565;2.1707,-1.2226,-.8898;2.2866,-2.1831,.3079;1.7117,.156,-.4876;2.6597,-3.6085,-.1056;2.5552,1.265,-.2966;.3724,.4266,-.2137;2.7608,-4.5645,1.0847;.7722,2.5748,.3288;4.0358,1.1605,-.5358;-1.099,4.0964,.9481;-2.6606,-2.4936,-1.5889;-1.8547,-3.1588,.6548;-1.8562,4.3522,-.3552;3.1333,-1.1627,-1.4026;1.4612,-1.6404,-1.6115;1.3328,-2.1967,.8476;3.0346,-1.7946,1.0096;1.912,-3.9841,-.8156;3.6144,-3.5913,-.6459;1.8094,-4.6241,1.6243;3.026,-5.577,.7644;3.5237,-4.2296,1.7959;4.4681,.3279,.026;4.5299,2.0848,-.237;4.2438,.9795,-1.5954;.9865,4.5269,.7652;-1.5693,3.2796,1.4997;-1.1337,4.9824,1.5858;-3.221,-1.7286,-2.1221;-3.223,-3.4269,-1.6277;-1.6831,-2.6389,-2.0602;-2.4541,-4.0669,.5831;-.8425,-3.361,.2908;-1.8197,-2.8485,1.6971;-2.8954,4.6183,-.1378;-1.8598,3.4595,-.9851;-1.4014,5.1747,-.9158; Optimization bupirimate CONF41 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 41 42 43 44 45 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/gaussian_results/group_A/A2/bupirimate/octanol/CONF41/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 R44 R45 1 1 1 1 2 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1.6795 1.4526 1.4532 1.6438 1.3854 1.34 1.3476 1.3142 1.3471 1.4767 1.4768 1.3544 1.4606 1.0095 1.5397 1.5075 1.0923 1.0948 1.5303 1.096 1.0968 1.4064 1.3936 1.53 1.0973 1.0971 1.5034 1.0955 1.0946 1.0953 1.0935 1.0899 1.0948 1.5289 1.0921 1.0922 1.0879 1.0904 1.0949 1.0904 1.0945 1.088 1.0946 1.0925 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 4 1 13 14 1 1 19 16 16 18 10 10 10 11 11 22 9 9 9 12 12 24 9 9 13 10 10 10 15 15 26 5 5 11 2 2 6 12 12 12 28 28 29 5 5 6 13 13 13 31 31 32 8 8 8 21 21 35 7 7 7 37 37 38 7 7 7 40 40 41 18 18 18 43 43 44 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 14 16 16 19 20 20 18 34 34 11 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 26 27 26 27 27 11 17 17 6 11 11 28 29 30 29 30 30 6 8 8 31 32 33 32 33 33 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.3945 107.8087 98.9392 120.8424 109.2701 109.3439 122.1267 117.6144 115.5504 116.0624 115.8685 113.8629 124.3482 115.8738 118.6866 112.6968 109.4478 108.8702 110.0867 109.12 106.4155 112.9069 108.9823 109.1465 109.4915 109.6676 106.4369 125.0812 121.5061 113.3638 112.8197 109.1192 109.304 109.5438 109.5957 106.2438 122.4994 116.5541 120.9464 117.9997 115.7726 126.2222 111.09 111.4871 111.1115 107.7093 107.5615 107.6997 124.7451 117.5423 117.7087 111.131 110.1184 110.6479 108.9986 107.2298 108.6296 113.8129 108.541 106.6049 110.0244 110.2615 107.3449 110.2695 107.0237 111.4898 108.5868 110.012 109.3679 107.1304 111.369 110.3078 109.4285 108.5538 109.9663 109.9698 110.881 110.8927 108.0596 108.2755 108.6747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 7 2 2 3 3 4 4 1 1 16 16 13 13 16 16 14 14 1 1 1 20 20 20 1 1 1 19 19 19 18 18 34 34 16 16 16 34 34 34 11 11 11 22 22 22 23 23 23 10 10 22 22 23 23 9 9 9 24 24 24 25 25 25 9 9 14 14 9 9 13 13 10 10 10 26 26 26 27 27 27 5 5 5 11 11 11 8 8 8 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 2 2 2 7 7 7 7 7 7 14 14 13 13 16 16 14 14 16 16 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 14 14 14 19 20 19 20 19 20 6 11 11 17 6 8 2 11 5 8 37 38 39 37 38 39 40 41 42 40 41 42 5 6 5 6 21 35 36 21 35 36 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 15 26 27 15 26 27 15 26 27 5 17 5 17 2 6 2 6 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 43 44 45 43 44 45 43 44 45 73.3182 -59.0817 -172.8296 -70.2943 67.2369 42.8713 -179.5975 177.1647 -45.304 -11.9624 168.8374 0.5071 -179.617 -0.5831 178.6783 -179.7257 -0.6185 0.6203 -178.6399 -45.5295 -163.4618 76.9814 176.1008 58.1685 -61.3883 161.6545 -78.7176 43.6788 -59.8919 59.7359 -177.8677 174.9664 -5.7192 7.1099 -173.5756 -76.1544 46.7193 162.0691 91.3857 -145.7406 -30.3908 176.0866 54.188 -61.6725 -61.0612 177.0402 61.1797 54.8775 -67.0211 177.1184 99.0974 -78.1867 -23.3968 159.3191 -139.8358 42.8801 -179.4349 -57.4305 58.3622 -57.8234 64.181 179.9737 58.6169 -179.3787 -63.586 -177.9553 2.1741 -0.4775 179.6519 -2.7428 178.1327 179.6781 0.5535 59.7151 179.8605 -59.9918 -62.0498 58.0955 178.2433 -178.246 -58.1007 62.047 126.8915 6.0097 -114.0961 -53.2305 -174.1123 65.7819 -178.1549 62.3963 -58.4301 59.7871 -59.6616 179.512 -58.4273 -177.876 61.2976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00131 0.00185 0.00191 0.00234 0.00259 0.00260 0.00299 0.00337 0.00419 0.00527 0.00853 0.01087 0.01305 0.01538 0.01619 0.02186 0.02300 0.02473 0.02709 0.03444 0.03791 0.03810 0.03908 0.04276 0.04321 0.04398 0.04404 0.04449 0.04512 0.04545 0.04681 0.04835 0.05196 0.05532 0.05669 0.05999 0.06030 0.06066 0.06119 0.07003 0.07255 0.07896 0.08440 0.09928 0.10121 0.11265 0.11734 0.12015 0.12164 0.12175 0.12451 0.12669 0.12683 0.13375 0.13521 0.13575 0.14136 0.14278 0.14516 0.15349 0.15733 0.16115 0.16420 0.16471 0.16916 0.17393 0.17597 0.17645 0.18204 0.19198 0.19343 0.19519 0.19935 0.20379 0.20551 0.22092 0.22346 0.22942 0.23664 0.24188 0.24726 0.26826 0.26977 0.27772 0.28376 0.28510 0.29526 0.29909 0.30874 0.31874 0.31933 0.32211 0.32373 0.32723 0.32779 0.32807 0.32848 0.32936 0.32996 0.33106 0.33114 0.33318 0.33354 0.33452 0.33667 0.33742 0.33911 0.33921 0.34095 0.34142 0.34298 0.34592 0.35079 0.35402 0.35472 0.35735 0.36465 0.37722 0.39395 0.40840 0.46658 0.47078 0.47839 0.50540 0.56546 0.58611 0.59797 0.60443 Angle between quadratic step and forces= 76.27 degrees. 1 2 0.00094232 0.00000091 0.00000075 0.00000012 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 R44 R45 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 3.17380 2.74498 2.74607 3.10628 2.61808 2.53224 2.54659 2.48349 2.54572 2.79061 2.79073 2.55951 2.76015 1.90765 2.90964 2.84883 2.06419 2.06887 2.89192 2.07106 2.07262 2.65764 2.63354 2.89133 2.07364 2.07329 2.84107 2.07011 2.06843 2.06988 2.06646 2.05956 2.06896 2.88911 2.06386 2.06393 2.05588 2.06048 2.06902 2.06052 2.06830 2.05603 2.06850 2.06457 2.06794 1.89184 1.88162 1.72682 2.10910 1.90712 1.90841 2.13151 2.05276 2.01673 2.02567 2.02229 1.98728 2.17028 2.02238 2.07147 1.96693 1.91022 1.90014 1.92137 1.90450 1.85730 1.97060 1.90210 1.90497 1.91099 1.91406 1.85767 2.18308 2.12068 1.97857 1.96908 1.90449 1.90771 1.91190 1.91281 1.85430 2.13802 2.03425 2.11091 2.05948 2.02061 2.20299 1.93889 1.94582 1.93926 1.87988 1.87730 1.87971 2.17721 2.05150 2.05440 1.93960 1.92193 1.93117 1.90238 1.87151 1.89594 1.98641 1.89440 1.86061 1.92029 1.92443 1.87352 1.92457 1.86792 1.94586 1.89520 1.92007 1.90883 1.86978 1.94376 1.92523 1.90989 1.89462 1.91927 1.91933 1.93524 1.93544 1.88600 1.88976 1.89673 1.27964 -1.03117 -3.01645 -1.22687 1.17351 0.74824 -3.13457 3.09211 -0.79070 -0.20878 2.94677 0.00885 -3.13491 -0.01018 3.11852 -3.13680 -0.01080 0.01083 -3.11785 -0.79464 -2.85295 1.34358 3.07354 1.01523 -1.07143 2.82140 -1.37388 0.76234 -1.04531 1.04259 -3.10438 3.05374 -0.09982 0.12409 -3.02947 -1.32915 0.81541 2.82864 1.59498 -2.54365 -0.53042 3.07329 0.94576 -1.07639 -1.06572 3.08993 1.06779 0.95779 -1.16974 3.09130 1.72958 -1.36462 -0.40835 2.78064 -2.44060 0.74840 -3.13173 -1.00235 1.01861 -1.00921 1.12017 3.14113 1.02306 -3.13075 -1.10979 -3.10591 0.03794 -0.00833 3.13552 -0.04787 3.10900 3.13597 0.00966 1.04223 3.13916 -1.04705 -1.08297 1.01396 3.11093 -3.11098 -1.01405 1.08293 2.21467 0.10489 -1.99135 -0.92905 -3.03883 1.14811 -3.10939 1.08902 -1.01980 1.04348 -1.04129 3.13308 -1.01975 -3.10452 1.06984 0.00004 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 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 0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00000 -0.00002 0.00006 -0.00011 -0.00003 0.00005 0.00008 -0.00004 -0.00001 0.00001 -0.00008 -0.00003 -0.00003 -0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00013 0.00009 -0.00006 0.00004 0.00008 -0.00005 0.00008 -0.00007 0.00003 0.00008 -0.00009 -0.00006 0.00009 0.00018 0.00022 -0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00004 0.00004 0.00003 -0.00007 -0.00003 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00008 0.00000 -0.00011 0.00003 0.00002 -0.00003 -0.00004 0.00003 -0.00000 -0.00003 0.00000 0.00005 0.00002 0.00011 -0.00013 -0.00002 -0.00006 0.00009 -0.00008 0.00007 -0.00003 -0.00004 0.00003 0.00004 -0.00002 -0.00003 -0.00000 0.00002 0.00002 0.00001 0.00089 0.00087 0.00091 0.00060 0.00049 0.00046 0.00035 0.00054 0.00043 -0.00098 -0.00085 -0.00010 -0.00001 0.00011 0.00047 -0.00013 -0.00027 0.00007 -0.00029 0.00252 0.00247 0.00237 0.00264 0.00259 0.00249 0.00130 0.00124 0.00132 0.00125 0.00120 0.00128 0.00131 0.00164 -0.00141 -0.00108 -0.00067 -0.00072 -0.00065 0.00212 0.00207 0.00214 0.00018 0.00020 0.00021 0.00018 0.00020 0.00021 0.00020 0.00022 0.00023 -0.00077 -0.00068 -0.00081 -0.00072 -0.00082 -0.00073 0.00024 0.00022 0.00024 0.00017 0.00016 0.00017 0.00019 0.00017 0.00019 0.00001 -0.00009 -0.00007 -0.00017 0.00006 0.00019 0.00013 0.00027 0.00003 0.00002 0.00004 0.00004 0.00003 0.00005 0.00003 0.00002 0.00003 0.00118 0.00108 0.00119 0.00127 0.00118 0.00128 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00009 -0.00009 -0.00008 0.00027 -0.00000 -0.00002 0.00006 -0.00011 -0.00003 0.00005 0.00008 -0.00004 -0.00001 0.00001 -0.00008 -0.00003 -0.00003 -0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00013 0.00009 -0.00006 0.00004 0.00008 -0.00005 0.00008 -0.00007 0.00003 0.00008 -0.00009 -0.00006 0.00009 0.00018 0.00022 -0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00004 0.00004 0.00003 -0.00007 -0.00003 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00008 0.00000 -0.00011 0.00003 0.00002 -0.00003 -0.00004 0.00003 -0.00000 -0.00003 0.00000 0.00005 0.00002 0.00011 -0.00013 -0.00002 -0.00006 0.00009 -0.00008 0.00007 -0.00003 -0.00004 0.00003 0.00004 -0.00002 -0.00003 -0.00000 0.00002 0.00002 0.00001 0.00089 0.00087 0.00091 0.00060 0.00049 0.00046 0.00035 0.00054 0.00043 -0.00098 -0.00085 -0.00010 -0.00001 0.00011 0.00047 -0.00013 -0.00027 0.00007 -0.00029 0.00252 0.00247 0.00237 0.00264 0.00259 0.00249 0.00130 0.00124 0.00132 0.00125 0.00120 0.00128 0.00131 0.00164 -0.00141 -0.00108 -0.00067 -0.00072 -0.00065 0.00212 0.00207 0.00214 0.00018 0.00020 0.00021 0.00018 0.00020 0.00021 0.00020 0.00022 0.00023 -0.00077 -0.00068 -0.00081 -0.00072 -0.00082 -0.00073 0.00024 0.00022 0.00024 0.00017 0.00016 0.00017 0.00019 0.00017 0.00019 0.00001 -0.00009 -0.00007 -0.00017 0.00006 0.00019 0.00013 0.00027 0.00003 0.00002 0.00004 0.00004 0.00003 0.00005 0.00003 0.00002 0.00003 0.00118 0.00108 0.00119 0.00127 0.00118 0.00128 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00009 -0.00009 -0.00008 3.17408 2.74498 2.74605 3.10634 2.61797 2.53221 2.54664 2.48357 2.54568 2.79060 2.79074 2.55943 2.76011 1.90763 2.90964 2.84885 2.06420 2.06885 2.89191 2.07107 2.07262 2.65764 2.63352 2.89133 2.07364 2.07329 2.84106 2.07011 2.06842 2.06987 2.06644 2.05956 2.06897 2.88910 2.06387 2.06392 2.05588 2.06050 2.06901 2.06051 2.06831 2.05602 2.06849 2.06456 2.06793 1.89171 1.88171 1.72676 2.10913 1.90721 1.90836 2.13159 2.05269 2.01676 2.02575 2.02220 1.98722 2.17037 2.02256 2.07169 1.96690 1.91028 1.90011 1.92136 1.90451 1.85731 1.97060 1.90204 1.90500 1.91101 1.91407 1.85768 2.18303 2.12070 1.97859 1.96907 1.90449 1.90771 1.91189 1.91281 1.85432 2.13807 2.03424 2.11087 2.05952 2.02064 2.20292 1.93886 1.94582 1.93926 1.87989 1.87731 1.87972 2.17725 2.05149 2.05438 1.93968 1.92193 1.93106 1.90242 1.87154 1.89592 1.98637 1.89442 1.86061 1.92026 1.92443 1.87357 1.92459 1.86803 1.94573 1.89518 1.92001 1.90892 1.86970 1.94383 1.92521 1.90985 1.89465 1.91931 1.91932 1.93521 1.93544 1.88601 1.88979 1.89674 1.28053 -1.03030 -3.01553 -1.22626 1.17400 0.74871 -3.13421 3.09265 -0.79027 -0.20976 2.94592 0.00875 -3.13492 -0.01007 3.11899 -3.13694 -0.01107 0.01090 -3.11814 -0.79212 -2.85048 1.34595 3.07618 1.01782 -1.06894 2.82270 -1.37264 0.76366 -1.04406 1.04379 -3.10310 3.05505 -0.09817 0.12268 -3.03055 -1.32981 0.81469 2.82799 1.59710 -2.54158 -0.52828 3.07347 0.94596 -1.07618 -1.06554 3.09013 1.06800 0.95800 -1.16952 3.09153 1.72881 -1.36530 -0.40916 2.77992 -2.44141 0.74767 -3.13149 -1.00213 1.01885 -1.00904 1.12033 3.14131 1.02324 -3.13057 -1.10960 -3.10589 0.03786 -0.00840 3.13535 -0.04781 3.10920 3.13611 0.00993 1.04226 3.13918 -1.04702 -1.08293 1.01399 3.11098 -3.11095 -1.01403 1.08296 2.21585 0.10597 -1.99017 -0.92777 -3.03766 1.14939 -3.10946 1.08896 -1.01985 1.04343 -1.04134 3.13304 -1.01984 -3.10461 1.06977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.005701 0.000942 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.042134e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 635 A 614 A 614 962 635 85 85 2049.7804370780 45 45 45 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 -0.0483352437 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.679505 0.000000 1.452582 2.543701 0.000000 1.453160 2.534811 2.527059 0.000000 5.172516 4.068477 5.446938 5.242275 0.000000 2.919681 2.314327 3.132784 3.085893 2.387486 0.000000 1.643773 2.526002 2.527446 2.529050 6.517376 4.432182 0.000000 5.007831 4.626126 4.912981 4.841499 2.310521 2.312156 6.615426 0.000000 4.436869 2.784732 5.245767 4.984245 3.813475 3.774901 4.837594 5.580109 0.000000 4.670353 3.269735 5.797887 4.892416 4.651001 4.470211 4.835471 6.292567 1.539714 0.000000 3.926948 2.353835 4.563168 4.341664 2.408017 2.415328 4.824967 4.074600 1.507537 2.536663 0.000000 5.646071 4.354509 6.785804 5.982175 6.097499 5.894144 5.392398 7.795354 2.558703 1.530340 3.900745 0.000000 5.019522 3.600865 5.497619 5.249360 1.340002 2.737690 6.111543 3.526651 2.586035 3.510976 1.406364 4.878346 0.000000 2.686064 1.385429 3.257542 3.131490 2.683166 1.314208 3.864173 3.486699 2.531925 3.278253 1.393609 4.639567 2.339763 0.000000 6.354978 5.321553 7.647391 6.425004 7.123542 6.847903 5.952797 8.697548 3.926260 2.549334 5.084808 1.530024 5.994376 5.683428 0.000000 4.261873 3.525244 4.392366 4.271933 1.347599 1.347137 5.765881 1.354434 4.226174 4.993145 2.720298 6.479547 2.299057 2.251465 7.449487 0.000000 6.407201 4.883168 6.932691 6.638674 2.420149 4.240003 7.349172 4.729230 3.046801 3.866720 2.532335 4.982204 1.503427 3.750070 6.084975 3.660389 0.000000 4.841764 4.949547 4.489363 4.602701 3.688095 2.807507 6.483062 1.460607 6.508447 7.162715 5.048617 8.637351 4.787394 4.120963 9.483019 2.490031 6.098123 0.000000 2.648711 3.090107 2.942363 3.868810 7.071356 5.113401 1.476727 7.323813 5.044316 5.307403 5.229707 5.634566 6.557520 4.429128 6.389713 6.414861 7.700824 7.232088 0.000000 2.645972 3.051250 3.866389 2.958482 6.890109 5.067800 1.476788 7.265486 4.726412 4.268821 5.001254 4.600065 6.318425 4.309227 4.843994 6.315184 7.400840 7.300380 2.475100 0.000000 4.956763 5.163266 4.173452 5.097449 4.405126 3.312494 6.518654 2.504786 6.897767 7.766132 5.509623 9.155791 5.384657 4.516297 10.143833 3.245870 6.703323 1.528851 7.002440 7.578640 0.000000 5.484068 3.812858 6.192336 6.052441 4.056576 4.540560 5.872787 6.082583 1.092322 2.164216 2.144046 2.808598 2.729674 3.400308 4.230485 4.747781 2.638771 7.148173 5.947710 5.753081 7.510424 0.000000 4.107229 2.523781 4.808486 4.931034 4.487792 4.009257 4.269352 6.021004 1.094797 2.158630 2.133647 2.752709 3.371436 2.722409 4.184330 4.691156 3.953505 6.783548 4.209260 4.293879 6.963783 1.751473 0.000000 3.856811 2.714056 5.120435 3.937076 4.776858 4.102724 3.989308 6.058932 2.160933 1.095959 2.731582 2.159239 3.845361 2.988418 2.775184 4.832277 4.526706 6.747406 4.687363 3.335128 7.382754 3.061715 2.524437 0.000000 5.342925 3.980817 6.481131 5.333809 4.450179 4.695901 5.692525 6.204222 2.163657 1.096784 2.792184 2.162102 3.361052 3.676650 2.784411 4.967210 3.481805 7.196821 6.298905 5.088529 7.972805 2.495450 3.060906 1.756221 0.000000 5.348808 4.154946 6.409915 5.895515 6.510822 6.006800 4.853523 8.076719 2.774661 2.155483 4.157882 1.097325 5.313766 4.710329 2.160647 6.754872 5.572793 8.801812 4.871181 4.126958 9.160017 3.129926 2.515923 2.509242 3.063604 0.000000 6.505907 5.078881 7.546472 6.908918 6.282852 6.432997 6.329964 8.193242 2.784747 2.157717 4.205595 1.097140 4.982674 5.180823 2.161173 6.859184 4.771693 9.157368 6.439722 5.638332 9.649398 2.588788 3.061803 3.062832 2.510933 1.755382 0.000000 5.816875 5.036728 7.180430 5.766533 7.251122 6.657326 5.311757 8.575458 4.245261 2.814099 5.226767 2.178812 6.239197 5.563557 1.095457 7.387722 6.563927 9.217576 5.902912 4.063600 9.895937 4.784984 4.415231 2.592812 3.144143 2.524531 3.078773 0.000000 7.186034 6.186108 8.448087 7.340174 8.117173 7.840996 6.600667 9.737602 4.735926 3.503319 6.013425 2.183097 6.939696 6.636353 1.094566 8.468785 6.935687 10.517771 6.883491 5.448051 11.121053 4.918600 4.856951 3.781504 3.790344 2.504877 2.505612 1.768495 0.000000 6.903376 5.828204 8.218421 6.806312 7.046741 7.047794 6.696744 8.687025 4.252802 2.816510 5.266038 2.178985 5.958794 5.970751 1.095331 7.484859 5.895160 9.560914 7.260541 5.601434 10.354632 4.448402 4.750568 3.135600 2.605202 3.078534 2.525446 1.767444 1.768284 0.000000 6.625397 5.081652 7.349284 6.755655 3.190366 4.761055 7.415123 5.448115 2.919094 3.338261 2.809123 4.333977 2.154400 4.103957 5.288767 4.335849 1.093522 6.785584 7.835004 7.247847 7.505784 2.458572 3.949288 4.108426 2.743567 5.082894 4.066977 5.843482 6.123116 4.979542 0.000000 7.148200 5.722450 7.597844 7.268744 2.486245 4.698404 8.218381 4.650501 4.114731 4.852292 3.424271 5.994075 2.138996 4.476119 7.006363 3.831503 1.089871 6.093883 8.630929 8.309921 6.777712 3.722312 5.018272 5.452477 4.340408 6.634775 5.763947 7.474987 7.871914 6.709486 1.777520 0.000000 6.754103 5.156383 7.170025 7.193770 3.111583 4.750482 7.585224 5.366431 3.105603 4.177965 2.883894 5.077263 2.149381 4.147635 6.333830 4.277782 1.094847 6.688040 7.728731 7.705937 7.079773 2.420639 3.821877 4.952824 3.992886 5.539217 4.710566 6.906042 7.073792 6.257331 1.761743 1.774505 0.000000 5.990826 5.492401 5.885327 5.819733 2.438447 3.203638 7.582920 1.009486 6.098939 6.850052 4.604382 8.351177 3.772005 4.260020 9.268353 2.011688 4.724711 2.137282 8.254077 8.194780 3.060505 6.455950 6.626347 6.733018 6.649429 8.705883 8.648758 9.227984 10.307603 9.174744 5.504445 4.418565 5.363412 0.000000 4.117666 4.472805 3.921375 3.672548 4.007531 2.594877 5.739108 2.083422 6.321914 6.791873 4.946903 8.240597 4.929192 3.853002 8.969472 2.711209 6.328586 1.092146 6.637749 6.499849 2.161867 7.090281 6.562731 6.231986 6.869037 8.381038 8.870365 8.596488 10.004800 9.078263 6.880021 6.453250 6.975867 2.937275 0.000000 5.819355 5.984873 5.483264 5.421623 4.358717 3.819264 7.454814 2.058639 7.453106 8.042133 5.974107 9.542237 5.565091 5.124642 10.322830 3.317985 6.769869 1.092185 8.264425 8.225939 2.164894 8.056053 7.798523 7.626831 7.977096 9.769422 10.051496 10.047305 11.378828 10.324575 7.448280 6.617756 7.420276 2.318627 1.759793 0.000000 2.783054 3.402130 2.501918 4.114290 7.123320 5.081778 2.116000 7.145954 5.553760 6.036933 5.527603 6.494796 6.757065 4.604198 7.355805 6.361756 7.970173 6.918070 1.087926 3.409315 6.477720 6.419891 4.710794 5.456626 6.996030 5.756914 7.236822 6.908269 7.884581 8.191216 8.244139 8.841511 7.958295 8.072804 6.397438 7.946257 0.000000 3.544021 4.090544 3.866479 4.588455 8.119049 6.158785 2.076636 8.369888 5.873268 5.970680 6.203878 6.079127 7.561286 5.456672 6.667661 7.470632 8.656014 8.230826 1.090361 2.674688 8.000133 6.751305 5.013392 5.328741 6.984121 5.228632 6.909536 6.110148 7.028172 7.608087 8.717051 9.613592 8.670122 9.311731 7.582355 9.241667 1.768805 0.000000 3.049691 2.863812 3.440767 4.315258 6.703450 5.023099 2.136373 7.283936 4.269284 4.644719 4.669943 4.860027 6.026018 4.126864 5.774635 6.238433 7.033069 7.399648 1.094879 2.769656 7.198061 5.080254 3.329404 4.212560 5.691471 4.035261 5.565138 5.451036 6.227833 6.671556 7.140803 8.014890 6.959641 8.152114 6.907503 8.466331 1.788184 1.783105 0.000000 3.539080 4.069176 4.589474 3.860541 7.970012 6.122474 2.078081 8.317571 5.625643 5.108604 6.027653 5.180229 7.368522 5.367953 5.262532 7.388210 8.408073 8.283062 2.689901 1.090378 8.492318 6.602713 5.102319 4.231727 5.955761 4.585391 6.209928 4.423955 5.687200 6.101672 8.218345 9.343011 8.664490 9.258683 7.456099 9.199925 3.657060 2.426657 3.101722 0.000000 3.059270 2.834509 4.306233 3.491975 6.522476 4.994181 2.134648 7.243909 3.878929 3.343481 4.415750 3.533270 5.769637 4.009486 3.881104 6.151587 6.702606 7.490668 2.755172 1.094496 7.806271 4.848420 3.447675 2.529294 4.242952 3.033165 4.560160 3.225895 4.483369 4.699309 6.471549 7.667994 6.947536 8.110978 6.788678 8.448271 3.760831 3.058075 2.599060 1.783473 0.000000 2.767466 3.318706 4.114504 2.505928 6.785983 4.980200 2.116590 7.021697 5.025826 4.385674 5.125506 4.887976 6.327336 4.379801 4.929596 6.164630 7.439415 7.022296 3.410345 1.088006 7.487582 6.081288 4.813576 3.329376 5.014806 4.639919 5.964145 4.040837 5.638735 5.519883 7.240096 8.270190 7.890518 7.946036 6.136378 7.861708 4.219450 3.654832 3.765550 1.768518 1.787436 0.000000 5.260778 5.773640 4.344806 5.329327 5.442948 4.125251 6.757683 3.435713 7.768311 8.562211 6.423464 9.926790 6.401505 5.315529 10.854090 4.224383 7.756051 2.163009 7.262261 7.886386 1.094602 8.447840 7.766817 8.080457 8.809490 9.877919 10.489700 10.519645 11.824598 11.100917 8.523845 7.846295 8.144607 3.986609 2.496408 2.491379 6.657863 8.188590 7.604765 8.726260 8.250270 7.763859 0.000000 4.195031 4.349625 3.305320 4.605220 4.221651 2.810417 5.687770 2.802407 6.178671 7.120697 4.890515 8.435462 4.978208 3.844025 9.487858 3.071964 6.343938 2.172943 6.037028 6.818511 1.092524 6.816982 6.118079 6.748712 7.452534 8.346496 8.932896 9.252997 10.420686 9.789776 7.132482 6.578652 6.616477 3.507757 2.508204 3.075055 5.482915 7.049425 6.194976 7.711020 7.013000 6.854733 1.770091 0.000000 5.886248 5.897710 5.073152 6.107054 4.542422 3.968633 7.427994 2.773906 7.327038 8.320854 5.921395 9.710516 5.596807 5.117023 10.778589 3.610185 6.769144 2.174434 7.800101 8.492348 1.094307 7.807947 7.424560 8.057526 8.482718 9.740302 10.103174 10.619730 11.748350 10.956814 7.670061 6.722301 7.066163 2.991264 3.074798 2.523212 7.240284 8.821157 7.901966 9.421366 8.638630 8.448328 1.773953 1.776721 0.000000 C13H24N4O3S 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 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0014,2.1966,-.151;.4299,.6684,.3985;-1.0193,2.732,.733;-.2263,2.1061,-1.5833;-1.9912,-2.5748,-.0164;-1.6439,-.2153,-.1258;1.4222,2.9754,.1263;-3.6904,-1.1483,-.6618;1.6259,-1.7947,.9058;2.5678,-1.7023,-.3087;.1726,-1.6678,.5257;4.0473,-1.7347,.0811;-.7171,-2.7447,.362;-.4017,-.4292,.2463;4.9815,-1.6289,-1.126;-2.4101,-1.316,-.2529;-.2728,-4.1593,.6109;-4.3293,.1503,-.8585;1.7692,3.2072,1.5428;2.5644,2.548,-.7065;-4.7302,.8445,.4433;1.7963,-2.7393,1.4271;1.8821,-1,1.6138;2.3541,-.7771,-.856;2.3493,-2.5277,-.9971;4.2535,-.9125,.778;4.2578,-2.6616,.6291;4.8131,-.6955,-1.6741;6.0329,-1.6517,-.8225;4.8185,-2.4565,-1.8247;.6274,-4.3965,.0371;-1.0643,-4.8551,.3333;-.0317,-4.3077,1.6685;-4.2682,-1.976,-.6512;-3.6508,.7883,-1.429;-5.21,-.0261,-1.4799;.9051,3.5842,2.0858;2.5496,3.9685,1.5598;2.142,2.2945,2.019;3.3124,3.3398,-.6564;2.9987,1.6132,-.3383;2.2534,2.4305,-1.7424;-5.2305,1.7927,.2226;-3.8519,1.0596,1.0564;-5.4176,.2205,1.0227; 0.3100244 0.2389639 0.1493044 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= 614 RedAO= T EigKep= 1.01D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 1.73D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.03206038494 -1353.03206038475 0.000000000198 -1353.03206038 2 1.348430095452e+03 -7.272071150015e+03 2.520878891028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13957 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.49D-14 1.00D-09 XBig12= 2.21D+02 7.50D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.49D-14 1.00D-09 XBig12= 3.58D+01 1.23D+00. 135 vectors produced by pass 2 Test12= 4.49D-14 1.00D-09 XBig12= 3.43D-01 7.28D-02. 135 vectors produced by pass 3 Test12= 4.49D-14 1.00D-09 XBig12= 1.58D-03 2.92D-03. 135 vectors produced by pass 4 Test12= 4.49D-14 1.00D-09 XBig12= 3.78D-06 1.22D-04. 107 vectors produced by pass 5 Test12= 4.49D-14 1.00D-09 XBig12= 5.28D-09 6.38D-06. 33 vectors produced by pass 6 Test12= 4.49D-14 1.00D-09 XBig12= 7.69D-12 5.06D-07. 3 vectors produced by pass 7 Test12= 4.49D-14 1.00D-09 XBig12= 1.16D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 818 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.899 -1.545 309.216 19.482 -5.320 232.280 350.511 -1.667 324.793 24.244 -4.762 264.253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41406.900S 2022-07-19T21:44:44.000 -89.11379 -19.19369 -19.14790 -19.14777 -14.37184 -14.32974 -14.31216 -14.30535 -10.28571 -10.27703 -10.22919 -10.20623 -10.20622 -10.19798 -10.18014 -10.16925 -10.16315 -10.15928 -10.15892 -10.15148 -10.15098 -8.17209 -6.13594 -6.13396 -6.13350 -1.17642 -1.08098 -1.04524 -1.00619 -0.96224 -0.92072 -0.89511 -0.82142 -0.78395 -0.75391 -0.74321 -0.73077 -0.72908 -0.70708 -0.66493 -0.65659 -0.62192 -0.61837 -0.58514 -0.57676 -0.56474 -0.54857 -0.52940 -0.51754 -0.51090 -0.47768 -0.47387 -0.46766 -0.46414 -0.45818 -0.45502 -0.44100 -0.43148 -0.42797 -0.42459 -0.41734 -0.41505 -0.40976 -0.40815 -0.39678 -0.39331 -0.38996 -0.38419 -0.37918 -0.37381 -0.36831 -0.35825 -0.35159 -0.34779 -0.34369 -0.34314 -0.33558 -0.33240 -0.32134 -0.31329 -0.29984 -0.29200 -0.28358 -0.26269 -0.21751 -0.03160 -0.00821 -0.00046 0.00910 0.01124 0.01626 0.01857 0.02654 0.02858 0.03344 0.03575 0.03857 0.04344 0.04831 0.05227 0.05418 0.06209 0.06562 0.06669 0.07003 0.07106 0.07307 0.07562 0.07882 0.08384 0.08491 0.08783 0.09039 0.09214 0.09907 0.10156 0.10480 0.10913 0.11021 0.11198 0.11624 0.11891 0.12564 0.12769 0.13010 0.13687 0.13858 0.14318 0.14545 0.14801 0.14936 0.15496 0.15785 0.16258 0.16735 0.16904 0.17169 0.17474 0.17902 0.18111 0.18304 0.18581 0.18879 0.19242 0.19601 0.19842 0.20187 0.20494 0.20682 0.20950 0.21153 0.21389 0.21665 0.22158 0.22512 0.22668 0.22952 0.23207 0.23308 0.23985 0.24126 0.24388 0.24553 0.25048 0.25260 0.25429 0.25760 0.25954 0.26479 0.26676 0.26921 0.27463 0.27812 0.27911 0.28009 0.28142 0.28770 0.28852 0.29100 0.29330 0.29910 0.29969 0.30606 0.31066 0.31489 0.31945 0.32156 0.32435 0.32721 0.33120 0.33408 0.33895 0.34185 0.34743 0.34999 0.35182 0.35677 0.36245 0.36685 0.36976 0.37761 0.37941 0.38642 0.39183 0.39434 0.40172 0.40813 0.41280 0.41607 0.42418 0.42914 0.43161 0.43682 0.44286 0.44324 0.45797 0.46126 0.46370 0.46834 0.47671 0.48560 0.48721 0.49605 0.50853 0.51564 0.51982 0.52797 0.53494 0.54236 0.54989 0.55784 0.56609 0.56789 0.57520 0.58959 0.59111 0.59451 0.60186 0.60608 0.61720 0.62006 0.62374 0.62993 0.63597 0.63809 0.64631 0.64791 0.66001 0.66212 0.66728 0.67179 0.67797 0.68218 0.69121 0.69232 0.69680 0.69872 0.70274 0.70623 0.71241 0.71556 0.71949 0.72208 0.73281 0.73491 0.74180 0.74894 0.75471 0.76110 0.77191 0.77653 0.78336 0.79025 0.79468 0.80222 0.81068 0.81273 0.81991 0.82696 0.83677 0.84567 0.85580 0.86751 0.87335 0.88425 0.88918 0.90160 0.91419 0.91764 0.92823 0.93814 0.94189 0.95280 0.95541 0.97020 0.97492 0.97748 0.99909 1.00716 1.01026 1.01549 1.01806 1.02921 1.03193 1.04515 1.05292 1.05766 1.06641 1.07008 1.07673 1.08740 1.09981 1.11206 1.11872 1.12437 1.14429 1.14964 1.15739 1.17727 1.17851 1.18730 1.20173 1.21078 1.22166 1.23122 1.23974 1.24555 1.25816 1.26721 1.27376 1.28012 1.30541 1.30988 1.32421 1.33733 1.34648 1.35244 1.37122 1.37514 1.40140 1.41984 1.42848 1.43416 1.44651 1.45721 1.46841 1.47020 1.47615 1.48925 1.49171 1.50076 1.52198 1.52627 1.53159 1.53269 1.54717 1.55230 1.55829 1.56403 1.57004 1.57680 1.58263 1.58613 1.59194 1.59424 1.60408 1.60834 1.61346 1.62150 1.62197 1.63072 1.63153 1.63498 1.64392 1.64980 1.66250 1.66624 1.67703 1.67822 1.68461 1.69696 1.69911 1.70447 1.71408 1.71829 1.72708 1.73351 1.75041 1.76045 1.76844 1.77545 1.78242 1.78592 1.80108 1.80510 1.80686 1.82487 1.83070 1.83482 1.84530 1.85149 1.86736 1.87701 1.89440 1.89917 1.91199 1.92090 1.93753 1.95181 1.95988 1.97362 1.97957 1.98625 2.00320 2.02175 2.02502 2.04317 2.05066 2.06213 2.07607 2.07987 2.09154 2.10154 2.11080 2.12189 2.12962 2.13442 2.14494 2.17310 2.17597 2.18436 2.18940 2.20733 2.21581 2.23203 2.24820 2.25443 2.28944 2.31281 2.32880 2.33099 2.33673 2.34151 2.34833 2.37925 2.38981 2.39592 2.41931 2.42564 2.43393 2.44508 2.45381 2.46807 2.47180 2.48288 2.50053 2.51323 2.52195 2.52505 2.52951 2.53619 2.54187 2.54396 2.55252 2.55787 2.56495 2.57165 2.57704 2.58271 2.58846 2.59637 2.60321 2.61650 2.61965 2.62780 2.62898 2.63871 2.65056 2.65839 2.66543 2.67184 2.67344 2.69366 2.69664 2.70012 2.71191 2.71451 2.72294 2.73619 2.74476 2.75268 2.76918 2.78191 2.78943 2.79784 2.80707 2.81372 2.81508 2.82124 2.82744 2.84179 2.84879 2.85387 2.86268 2.86687 2.88757 2.89350 2.89795 2.90314 2.92595 2.93413 2.94497 2.95216 2.95713 2.97668 2.98701 2.99254 3.01742 3.01823 3.03618 3.04476 3.07734 3.08991 3.09822 3.10486 3.13118 3.14487 3.16892 3.18469 3.23487 3.27179 3.29634 3.32190 3.39012 3.42075 3.44629 3.46583 3.49773 3.54833 3.56671 3.60635 3.61206 3.68965 3.69433 3.71112 3.77419 3.78006 3.78437 3.79680 3.80096 3.81521 3.81726 3.81894 3.82143 3.83155 3.85492 3.85529 3.87706 3.89369 3.95414 3.97104 3.98756 4.00346 4.02764 4.05262 4.11017 4.21807 4.23235 4.28555 4.34870 4.39973 4.42590 4.44698 4.55927 4.77678 4.78939 4.87092 5.00538 5.04199 5.06502 5.10221 5.12649 5.15274 5.21202 5.28018 5.30980 5.32283 5.71712 8.18957 17.32714 17.44845 17.50592 23.71790 23.87799 23.88629 23.90714 23.91360 23.93002 23.93654 23.94205 23.95839 23.98202 23.98886 24.00478 24.09789 35.43379 35.59401 35.72337 35.73293 49.85714 49.90316 49.95773 189.29716 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 41 42 43 44 45 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.782711 -0.041108 -0.232510 -0.292754 -0.202060 -0.118930 -0.327237 -0.298208 -1.688608 -0.010076 1.676641 -0.298805 -0.289060 -0.296686 -0.653113 0.072760 -0.561044 -0.144163 -0.374802 -0.427849 -0.414901 0.169706 0.175638 0.142547 0.142328 0.143410 0.144698 0.139451 0.147334 0.144590 0.181667 0.169815 0.189446 0.329785 0.165452 0.160552 0.195159 0.180686 0.186521 0.182894 0.198689 0.196702 0.151860 0.153837 0.147033 -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 S O O O N N N N C C C C C C C C C C C C C 0.782711 -0.041108 -0.232510 -0.292754 -0.202060 -0.118930 -0.327237 0.031577 -1.343263 0.274798 1.676641 -0.010696 -0.289060 -0.296686 -0.221738 0.072760 -0.020116 0.181841 0.187565 0.150436 0.037829 0.00000 2.00252611e+00 -6.30175467e-01 8.36667502e-01 3.42899165e+02 -1.54499287e+00 3.09215603e+02 1.94815831e+01 -5.31977037e+00 2.32280393e+02 -11.5398 -2.1524 -0.0013 -0.0009 -0.0007 6.9705 23.9282 30.1193 32.3608 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2347 29.9484 32.2606 39.4547 51.7027 72.2814 75.4490 82.9555 88.5878 114.7241 122.5567 134.4048 140.7405 179.7386 184.2740 198.1103 207.8291 220.9965 234.1409 250.2991 254.3412 265.9439 280.5706 311.8230 331.6685 356.5431 373.7970 383.8176 389.6912 416.9971 448.3462 467.5240 474.0618 503.8610 522.7047 534.9715 561.3985 604.3642 638.9348 646.7094 697.2961 710.5246 733.7033 747.0058 789.5841 802.6325 807.9563 833.7037 904.6729 913.1349 935.5088 939.4782 986.2701 1001.3190 1009.5052 1038.5155 1052.4253 1059.8026 1060.1684 1092.9303 1102.7616 1121.1144 1123.7160 1134.4520 1136.0205 1170.1522 1172.2735 1202.3499 1203.3057 1235.0365 1275.4903 1277.1099 1287.8784 1297.2300 1315.7485 1325.8175 1333.3945 1357.1972 1368.1524 1381.4824 1391.6551 1395.8316 1403.4685 1406.3796 1407.4051 1448.0071 1453.8201 1465.5280 1470.8651 1471.9196 1473.6878 1474.9998 1476.9221 1481.8156 1482.9460 1485.4053 1485.9336 1490.7360 1494.7561 1495.7830 1500.2570 1503.6928 1558.8124 1577.1833 1633.0867 2999.0889 3008.9020 3011.7566 3021.4276 3022.4550 3030.7712 3030.9031 3034.0884 3034.6877 3047.3088 3054.7551 3071.3138 3074.5072 3082.7512 3084.2465 3086.2136 3092.7113 3110.1163 3115.1706 3115.8410 3129.2033 3157.2116 3158.8093 3617.5984 5.0699 3.7408 4.0996 4.2238 3.7604 3.9318 2.2437 2.6609 1.9254 3.1840 2.5730 2.6575 1.1225 1.2225 1.8077 3.0251 1.2808 3.1802 5.5206 1.7296 1.4491 1.8915 4.5831 4.0511 2.6232 3.5320 5.9373 3.5076 3.9141 1.2553 3.1085 3.0433 5.6985 7.0193 5.5757 5.7511 5.8228 4.3778 4.5871 5.3622 5.5106 6.6073 6.0848 1.1507 2.2095 2.1052 1.9278 2.1982 2.3164 1.8224 1.5884 2.7147 2.6533 2.9614 3.7424 2.0352 1.6336 1.7394 2.4656 2.2165 4.4996 2.1828 1.2286 2.1675 2.4011 2.0648 1.3921 3.9299 3.0715 1.6586 2.7916 1.9097 1.3185 18.3888 1.2136 1.3740 1.1028 1.3955 2.1037 2.0131 1.9615 1.6231 1.3753 1.2910 1.2477 1.1344 2.0301 1.1559 1.0557 1.1395 1.0785 1.0993 1.0391 1.0680 1.0788 1.0520 1.0409 1.0489 1.1323 1.1046 1.0516 1.1056 4.7761 3.5485 9.4906 1.0584 1.0532 1.0439 1.0988 1.0358 1.0417 1.0401 1.0422 1.0654 1.0997 1.0613 1.1027 1.1016 1.1019 1.0998 1.0986 1.1023 1.1053 1.0978 1.0973 1.1016 1.1030 1.1034 1.0779 0.0016 0.0020 0.0025 0.0039 0.0059 0.0121 0.0075 0.0108 0.0089 0.0247 0.0228 0.0283 0.0131 0.0233 0.0362 0.0700 0.0326 0.0915 0.1783 0.0638 0.0552 0.0788 0.2126 0.2321 0.1700 0.2645 0.4888 0.3044 0.3502 0.1286 0.3682 0.3919 0.7545 1.0499 0.8976 0.9698 1.0813 0.9421 1.1033 1.3213 1.5786 1.9653 1.9299 0.3783 0.8116 0.7991 0.7415 0.9002 1.1170 0.8953 0.8191 1.4117 1.5207 1.7494 2.2471 1.2933 1.0660 1.1511 1.6328 1.5599 3.2239 1.6164 0.9140 1.6436 1.8257 1.6658 1.1271 3.3473 2.6203 1.4905 2.6758 1.8351 1.2885 18.2321 1.2379 1.4230 1.1552 1.5145 2.3201 2.2636 2.2382 1.8633 1.5961 1.5045 1.4562 1.4014 2.5281 1.4627 1.3457 1.4546 1.3799 1.4091 1.3354 1.3817 1.3977 1.3675 1.3541 1.3734 1.4906 1.4561 1.3945 1.4729 6.8377 5.2006 14.9129 5.6089 5.6182 5.5791 5.9101 5.5748 5.6379 5.6294 5.6525 5.7809 6.0169 5.8347 6.1288 6.1350 6.1697 6.1640 6.1652 6.2118 6.2991 6.2766 6.2767 6.3552 6.4778 6.4868 8.3111 0.9700 0.3258 6.0326 3.3527 3.6365 3.6666 2.2510 0.3789 1.8941 1.1293 3.3986 0.1064 0.4627 1.3462 3.3523 0.4662 1.1584 1.0060 1.8334 0.2503 0.4320 5.3964 1.1923 0.8726 2.7979 3.7413 7.5466 2.1756 6.7471 173.7924 6.1519 12.1294 35.1141 4.9409 150.7774 89.5593 91.1639 8.4886 109.7589 28.1655 70.8987 691.8708 7.2967 15.4365 22.4238 35.1411 17.4348 21.0656 8.0994 3.5271 57.1344 176.1005 238.1610 3.7664 2.2648 82.3440 4.4609 34.2024 1.2857 31.3059 155.8981 21.5541 1.4847 55.0608 228.8462 12.5962 0.7963 129.0760 25.1342 24.7382 9.5893 26.3276 8.0502 470.6612 12.5561 5.9607 0.9263 40.8271 119.6698 292.7864 28.0236 5.6414 42.1209 44.3087 5.9891 0.1068 246.9309 10.5322 26.4846 3.1839 10.5894 22.9236 5.4941 8.4021 5.1158 9.0051 9.8645 45.5875 35.2286 23.0151 27.5979 14.1924 793.3844 465.4252 903.6476 36.8566 24.7670 69.0274 8.7605 34.9757 16.8294 13.1520 68.2906 68.2327 40.3827 42.2859 97.6551 72.3554 30.3869 41.0830 50.7619 35.4893 63.3413 25.7285 6.8628 19.8899 3.0827 3.3483 139.0072 0.06 -0.04 -0.05 -0.04 -0.01 0.11 0.01 0.08 -0.17 0.16 -0.16 -0.06 -0.03 -0.00 -0.03 -0.04 0.01 0.07 0.07 -0.07 -0.01 -0.03 0.01 0.02 -0.03 -0.01 -0.01 -0.03 0.08 -0.01 -0.03 -0.01 0.00 -0.03 0.15 -0.01 -0.03 -0.01 -0.03 -0.04 -0.01 0.06 -0.04 0.24 -0.01 -0.03 0.01 0.02 -0.02 -0.02 -0.09 -0.04 0.02 0.07 -0.02 0.01 0.00 0.11 -0.16 0.10 -0.06 -0.04 0.10 -0.01 -0.04 -0.07 -0.04 -0.06 0.04 -0.08 0.09 0.03 0.01 0.10 -0.04 -0.08 0.15 0.01 0.02 0.15 -0.03 -0.09 0.24 0.01 -0.03 0.29 -0.01 0.01 0.24 -0.02 -0.03 0.00 -0.11 -0.02 -0.01 -0.11 -0.01 -0.06 -0.10 -0.02 0.01 -0.02 -0.04 0.05 0.10 -0.03 0.03 0.05 -0.04 0.10 -0.09 0.01 -0.02 0.00 -0.10 0.03 0.09 0.13 -0.18 0.09 0.06 -0.15 0.21 0.18 -0.24 0.09 -0.06 -0.04 0.13 -0.06 -0.06 0.11 -0.06 -0.08 0.06 -0.01 0.01 -0.02 0.00 -0.01 -0.06 0.03 -0.00 0.03 -0.06 0.03 -0.01 -0.01 0.01 -0.09 -0.01 0.01 -0.05 0.01 -0.01 -0.06 -0.02 0.03 -0.01 -0.03 -0.01 0.00 0.04 -0.00 0.06 -0.01 -0.00 -0.06 0.02 0.01 0.16 -0.01 -0.00 -0.09 -0.01 -0.00 -0.05 0.10 0.01 0.22 -0.01 0.01 -0.05 -0.01 -0.01 -0.11 -0.05 0.04 0.13 0.06 -0.02 -0.07 -0.03 -0.00 -0.11 0.02 -0.08 0.22 -0.05 -0.01 0.01 -0.06 -0.02 0.02 0.07 -0.00 0.05 0.09 -0.00 0.04 -0.04 0.01 0.17 -0.02 0.01 0.17 0.13 0.00 0.20 0.08 0.01 0.30 0.15 0.00 0.21 0.01 0.01 -0.08 -0.00 -0.00 -0.17 -0.06 -0.04 -0.11 -0.03 0.03 0.02 -0.09 0.09 0.15 -0.08 0.08 0.17 0.09 -0.03 -0.04 0.06 -0.02 -0.10 0.08 -0.03 -0.10 -0.02 -0.01 -0.14 -0.02 -0.01 -0.14 -0.07 0.01 -0.10 -0.00 -0.06 0.33 0.05 -0.12 0.19 0.06 -0.13 0.20 0.00 -0.02 0.06 0.00 -0.04 0.01 0.09 -0.01 0.15 -0.11 0.01 0.07 -0.02 -0.02 0.02 -0.01 -0.02 0.02 0.05 -0.06 -0.05 -0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.05 0.01 -0.02 -0.03 0.01 -0.01 0.15 0.02 -0.03 -0.02 0.02 -0.01 -0.03 0.01 -0.01 0.22 0.03 -0.02 -0.01 0.01 -0.04 -0.03 0.03 0.02 -0.01 -0.10 0.17 -0.08 -0.07 -0.03 -0.09 -0.14 -0.01 0.08 -0.15 0.00 -0.05 -0.04 -0.03 -0.06 0.04 -0.07 0.04 0.01 0.05 0.04 -0.00 -0.08 0.17 0.02 0.05 0.17 0.02 -0.07 0.20 0.02 -0.01 0.30 0.04 0.06 0.20 0.03 -0.05 -0.04 0.01 -0.05 -0.02 0.04 -0.02 -0.02 0.02 -0.01 -0.00 -0.04 0.05 -0.05 -0.11 0.04 -0.03 -0.12 0.22 -0.06 -0.00 0.19 -0.10 -0.13 0.19 -0.09 -0.11 -0.00 -0.12 -0.20 -0.03 -0.11 -0.17 -0.12 -0.09 -0.12 0.02 0.08 -0.23 -0.02 0.11 -0.14 -0.04 0.13 -0.14 0.00 -0.04 -0.05 0.05 -0.06 -0.15 -0.04 -0.14 -0.04 0.05 0.05 -0.06 -0.05 -0.01 0.07 0.03 -0.03 -0.08 -0.03 -0.00 0.05 -0.03 0.02 0.06 -0.01 -0.05 -0.03 0.01 0.00 -0.02 -0.01 -0.05 -0.04 0.00 0.07 0.01 -0.04 -0.03 0.04 0.02 -0.04 -0.09 0.02 0.16 0.03 -0.02 -0.01 0.01 -0.08 -0.03 0.10 0.01 0.04 0.05 -0.09 -0.09 0.08 0.01 0.10 0.06 0.18 0.14 0.04 -0.00 -0.07 -0.06 -0.02 -0.08 -0.00 -0.02 0.00 -0.01 0.06 0.00 -0.03 -0.06 0.07 0.03 0.04 0.07 -0.01 -0.02 0.16 0.05 0.02 0.21 0.05 0.08 0.17 0.01 -0.10 -0.09 0.10 -0.11 -0.02 0.16 -0.07 0.02 0.11 -0.07 0.05 0.14 -0.01 -0.03 -0.06 -0.06 0.04 0.15 -0.13 -0.17 0.08 -0.13 -0.05 0.16 -0.06 -0.11 0.02 -0.02 0.13 0.14 0.04 0.10 0.01 0.05 0.16 0.04 0.20 0.15 0.03 0.25 0.14 -0.06 0.20 0.21 0.15 -0.05 -0.03 0.01 -0.02 -0.00 0.09 -0.05 0.00 -0.02 -0.05 -0.11 0.01 0.02 -0.02 -0.04 -0.01 -0.01 0.09 -0.06 0.01 -0.04 -0.02 0.02 0.12 0.02 -0.03 -0.01 0.03 -0.00 0.00 0.02 -0.02 -0.01 0.02 -0.06 0.02 0.03 -0.02 -0.07 0.00 -0.01 0.06 0.05 -0.02 0.05 -0.00 -0.01 0.05 0.05 -0.03 -0.18 0.05 0.04 0.00 -0.07 0.12 -0.05 -0.05 -0.01 -0.01 0.16 0.22 -0.06 0.01 -0.05 -0.04 0.01 -0.05 0.01 0.06 0.03 0.04 0.02 0.03 -0.04 0.03 -0.10 0.07 -0.01 -0.09 -0.02 0.09 0.01 0.09 0.04 -0.07 0.07 0.04 0.02 0.00 0.06 0.03 -0.19 0.07 -0.03 -0.24 0.05 -0.11 -0.19 -0.01 0.02 -0.01 0.05 -0.07 -0.12 -0.00 0.01 0.08 -0.07 0.16 -0.09 -0.07 0.12 -0.11 -0.07 0.15 0.02 -0.08 0.01 -0.07 -0.02 0.03 0.06 -0.05 -0.10 0.00 0.20 0.22 -0.16 0.21 0.26 -0.15 0.16 0.34 0.06 0.02 0.03 -0.03 -0.03 0.02 -0.07 0.01 0.04 -0.04 0.05 0.08 -0.03 0.00 -0.02 0.05 -0.06 -0.00 0.03 0.04 -0.02 0.04 -0.08 -0.06 0.21 0.01 0.06 -0.06 0.04 0.02 -0.03 0.01 0.03 -0.06 0.03 0.03 0.03 0.03 0.01 -0.03 -0.03 0.02 -0.03 0.09 -0.08 0.07 -0.05 -0.02 0.09 0.08 0.01 -0.10 -0.10 -0.10 0.01 0.03 -0.15 0.06 0.04 -0.01 0.02 -0.15 0.08 -0.10 0.01 0.08 -0.02 -0.01 0.08 -0.08 0.06 0.00 -0.07 0.07 -0.00 -0.01 0.01 0.08 -0.03 -0.01 0.07 0.11 0.13 -0.12 -0.02 0.07 -0.06 0.12 0.11 -0.14 0.13 0.09 0.08 -0.11 0.11 -0.00 -0.12 0.09 -0.02 -0.10 -0.03 -0.09 0.15 -0.10 -0.16 -0.06 -0.08 -0.21 0.02 0.03 -0.20 0.09 0.04 -0.16 0.14 0.02 -0.20 -0.02 0.08 -0.06 0.12 -0.03 -0.07 -0.05 0.06 0.11 0.01 -0.17 0.04 -0.25 -0.17 0.19 -0.11 -0.16 0.15 -0.02 -0.02 0.02 0.01 -0.04 0.02 -0.00 0.00 0.05 0.01 -0.02 0.04 0.01 0.02 -0.02 -0.03 -0.02 -0.01 -0.05 0.01 -0.02 0.01 -0.00 -0.04 -0.04 -0.01 0.06 0.03 -0.03 -0.03 0.01 -0.01 0.02 0.01 -0.02 0.12 0.00 0.02 0.01 -0.01 -0.03 0.01 -0.02 -0.05 -0.08 -0.03 -0.00 -0.03 -0.04 0.04 0.02 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.01 0.01 -0.12 0.05 0.18 0.02 0.03 -0.01 0.10 0.10 -0.02 0.11 -0.03 -0.09 -0.11 -0.10 0.02 -0.12 0.12 -0.05 0.27 -0.17 0.03 0.24 0.19 -0.12 -0.21 -0.24 -0.04 0.06 -0.05 -0.00 -0.25 0.15 0.08 0.04 0.04 0.08 -0.01 -0.03 -0.00 0.02 0.02 -0.00 -0.04 -0.02 -0.09 -0.07 -0.11 -0.10 -0.06 0.13 0.02 0.07 -0.02 0.06 -0.08 0.01 -0.09 -0.04 0.05 0.06 -0.17 0.05 -0.07 -0.14 0.08 0.02 -0.13 0.04 0.14 0.01 0.06 0.26 0.05 -0.11 0.26 0.04 0.16 0.00 -0.02 -0.01 -0.02 0.01 0.08 -0.04 0.01 -0.07 0.06 -0.08 -0.01 0.02 -0.00 -0.04 0.00 0.01 0.04 -0.02 0.01 0.01 0.02 0.01 -0.03 -0.01 0.01 0.07 -0.03 -0.00 0.05 -0.01 0.01 0.06 -0.02 0.06 0.01 0.01 0.00 -0.00 -0.01 0.01 0.07 -0.07 -0.03 -0.03 0.01 0.00 -0.00 0.02 -0.00 -0.06 0.03 0.02 -0.00 0.05 -0.17 0.02 -0.04 0.18 -0.11 0.04 0.01 0.01 -0.01 0.01 0.07 -0.01 0.02 0.06 -0.07 -0.03 0.02 -0.02 -0.03 0.08 -0.02 0.12 -0.07 0.01 0.11 0.08 -0.12 -0.09 -0.12 -0.06 0.04 -0.07 -0.07 -0.10 0.06 0.04 0.04 -0.04 0.04 -0.00 -0.11 -0.00 -0.05 -0.06 0.02 0.01 -0.07 0.03 0.03 0.00 0.02 0.04 -0.00 0.02 -0.42 0.15 -0.09 -0.03 0.10 0.25 -0.19 -0.17 -0.03 0.16 0.06 -0.04 0.09 -0.33 -0.07 0.42 -0.13 0.05 0.01 0.02 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 -0.03 0.01 0.04 -0.02 -0.01 -0.00 -0.06 0.02 -0.00 -0.03 0.01 -0.01 0.02 0.00 0.03 0.01 0.02 -0.02 0.02 -0.00 0.01 0.05 0.02 0.01 -0.04 -0.02 0.02 -0.09 -0.02 0.01 -0.03 -0.02 0.02 0.14 0.01 -0.01 -0.01 -0.01 0.03 -0.02 0.00 0.02 -0.06 -0.00 0.01 0.02 0.02 -0.03 -0.02 -0.02 0.03 0.06 0.01 -0.04 0.08 -0.01 -0.00 0.03 0.01 -0.10 0.01 -0.01 0.00 -0.03 0.01 0.02 -0.02 -0.05 -0.08 -0.19 -0.14 0.12 -0.20 0.08 -0.08 0.33 -0.18 0.10 0.29 0.23 -0.09 -0.23 -0.26 0.02 0.16 0.02 0.15 -0.27 0.22 -0.02 -0.02 -0.01 -0.04 -0.00 -0.05 -0.06 -0.04 -0.02 -0.00 0.06 0.01 0.09 0.08 0.10 0.09 0.09 -0.09 -0.05 0.10 -0.04 -0.05 0.09 -0.04 -0.03 0.11 0.03 -0.03 0.06 -0.01 0.03 0.06 0.04 0.00 -0.02 0.02 -0.06 0.02 -0.02 -0.17 -0.04 0.10 -0.18 -0.01 -0.11 -0.05 -0.01 0.01 -0.04 0.02 0.08 -0.06 0.04 -0.04 -0.03 -0.07 0.01 -0.02 0.03 0.05 -0.00 0.02 0.04 -0.04 -0.02 0.00 0.03 0.04 -0.07 0.04 0.00 -0.12 0.07 0.11 -0.10 0.03 0.00 -0.08 0.05 0.05 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.15 -0.08 0.04 -0.00 0.02 0.00 -0.05 0.02 0.11 0.06 0.07 -0.01 -0.02 -0.13 0.02 -0.06 -0.09 0.00 0.03 -0.01 0.02 0.07 -0.04 -0.20 0.04 -0.06 -0.06 0.10 0.16 -0.03 0.09 0.17 -0.18 0.06 0.07 -0.05 -0.04 0.06 0.03 0.25 -0.11 -0.04 0.12 -0.12 0.13 0.16 -0.12 0.08 -0.16 -0.10 -0.02 -0.13 0.03 0.33 0.13 0.14 0.09 -0.01 0.07 -0.04 0.09 0.09 0.05 0.08 0.13 -0.06 -0.01 -0.12 0.04 0.01 -0.16 0.07 -0.06 -0.17 -0.04 0.03 -0.18 0.09 -0.17 -0.17 -0.06 -0.04 0.03 -0.02 0.07 0.03 0.06 0.01 -0.08 0.07 -0.01 -0.02 -0.05 0.05 -0.01 0.03 -0.02 -0.03 0.04 0.05 0.01 0.02 0.06 -0.03 0.03 -0.04 -0.02 0.01 -0.04 -0.02 -0.01 0.03 0.01 0.02 -0.04 -0.05 -0.02 -0.03 -0.02 -0.06 -0.01 0.14 -0.04 -0.03 -0.02 -0.04 -0.03 0.06 -0.00 -0.04 -0.02 -0.00 -0.04 -0.02 -0.02 0.02 -0.09 0.02 -0.03 -0.03 -0.01 -0.05 -0.02 0.03 -0.08 -0.07 -0.02 0.05 0.13 -0.01 0.05 0.13 -0.02 0.05 -0.02 -0.01 0.00 -0.07 -0.16 -0.05 -0.09 0.03 0.01 0.20 0.07 -0.01 0.22 -0.14 0.01 0.09 -0.04 -0.11 0.08 0.06 0.10 -0.13 -0.07 0.01 -0.12 0.06 0.00 -0.14 0.09 -0.15 -0.09 -0.11 -0.12 -0.01 0.21 0.13 0.04 -0.01 -0.02 -0.07 0.00 -0.15 -0.09 -0.12 -0.14 -0.12 0.08 0.01 0.03 0.00 -0.06 0.25 -0.08 0.20 0.21 0.02 -0.07 0.25 -0.11 0.21 0.22 0.01 0.01 0.03 0.00 -0.03 -0.06 -0.00 0.11 0.06 -0.13 0.15 -0.02 0.11 -0.00 -0.03 -0.02 0.05 -0.03 -0.08 0.00 -0.08 0.02 -0.03 0.03 -0.02 0.02 0.00 -0.01 0.03 -0.00 -0.03 -0.01 -0.02 -0.01 0.01 0.03 0.03 -0.01 0.02 0.08 -0.02 0.23 0.09 -0.00 -0.00 0.06 -0.01 0.07 0.03 0.01 -0.00 0.01 0.02 -0.01 -0.00 -0.08 -0.09 -0.04 0.02 0.00 0.00 0.03 -0.01 -0.07 0.05 0.05 0.01 -0.03 -0.03 -0.01 0.00 -0.05 0.02 -0.04 0.01 0.00 0.04 -0.05 -0.05 -0.06 -0.07 0.20 0.02 0.34 0.27 -0.08 0.37 -0.06 0.14 0.05 -0.00 -0.09 0.05 0.03 0.00 -0.09 -0.07 -0.06 -0.22 -0.12 -0.25 -0.10 0.00 -0.06 -0.01 -0.22 -0.02 -0.00 0.04 0.20 -0.04 -0.11 -0.00 0.04 0.02 0.11 0.05 0.09 0.09 0.08 -0.06 -0.01 0.07 -0.04 0.05 -0.12 0.01 -0.15 -0.06 0.03 -0.01 -0.03 -0.04 0.02 -0.01 0.08 0.01 -0.14 0.02 0.03 0.05 -0.00 -0.08 -0.05 0.10 -0.12 0.03 -0.08 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.06 0.00 -0.01 0.01 0.02 -0.01 -0.02 0.01 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.00 0.04 0.02 0.01 -0.02 -0.02 -0.10 -0.05 0.00 -0.10 0.05 -0.05 -0.01 0.01 0.02 -0.01 0.01 -0.05 0.02 0.01 -0.01 0.07 0.02 0.03 0.02 0.01 -0.29 -0.09 -0.50 -0.15 0.02 0.44 0.60 0.09 -0.16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.02 -0.02 -0.01 -0.01 0.00 0.02 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.02 -0.02 0.00 0.02 0.00 0.01 0.01 0.00 -0.01 0.02 -0.00 -0.04 -0.00 0.01 0.00 -0.00 0.00 0.02 0.00 -0.01 0.01 0.01 0.02 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.02 -0.01 -0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.02 -0.00 0.01 0.02 0.07 -0.01 -0.02 -0.07 0.01 -0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.03 0.01 0.03 0.03 0.00 0.03 0.00 0.03 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.03 -0.04 0.01 -0.02 -0.02 -0.02 -0.00 -0.02 0.00 0.03 0.00 0.01 0.01 0.00 0.00 0.03 -0.03 -0.00 -0.00 -0.02 -0.02 0.02 -0.07 -0.23 0.06 -0.23 0.33 -0.03 0.34 0.17 -0.08 0.19 -0.29 0.35 -0.32 -0.30 -0.21 0.07 0.33 -0.06 -0.04 -0.00 -0.01 -0.02 0.05 -0.01 0.00 0.01 0.02 0.00 0.03 -0.01 -0.05 -0.00 -0.03 0.01 0.05 -0.01 0.01 0.06 -0.01 -0.02 -0.06 0.05 -0.04 -0.05 0.01 0.02 -0.01 0.01 -0.02 -0.03 0.00 -0.02 0.01 -0.03 -0.03 0.00 -0.03 -0.02 -0.01 -0.01 -0.04 -0.00 -0.01 -0.00 -0.03 0.02 -0.04 -0.02 -0.01 -0.00 -0.00 0.03 -0.03 -0.07 0.03 0.05 -0.02 -0.02 0.13 0.04 0.00 0.03 0.04 -0.00 0.02 0.01 0.01 0.05 -0.02 0.01 -0.00 0.03 -0.01 -0.02 0.03 -0.04 -0.03 0.00 -0.04 -0.03 -0.00 -0.03 -0.06 -0.00 0.00 -0.06 -0.00 -0.00 0.03 0.01 0.03 -0.01 -0.02 0.07 0.01 0.01 0.02 0.08 0.04 0.01 0.09 -0.05 -0.07 0.02 -0.05 -0.01 -0.08 0.02 0.02 0.27 0.00 0.14 0.19 0.18 -0.13 -0.02 -0.12 0.04 -0.11 0.18 -0.02 0.20 0.10 -0.03 0.01 0.02 0.01 0.03 0.01 0.01 0.02 0.01 0.01 0.41 0.18 0.03 -0.03 -0.40 0.24 -0.30 0.12 -0.25 0.01 0.01 -0.02 0.05 -0.01 -0.06 0.02 -0.05 0.02 -0.00 0.06 -0.02 -0.05 0.04 0.17 -0.02 0.03 0.12 0.00 0.02 -0.02 0.05 -0.01 -0.12 -0.00 -0.03 -0.03 -0.04 0.02 -0.06 -0.02 0.00 0.07 -0.05 0.01 -0.02 -0.04 0.01 0.09 -0.01 0.01 0.08 0.03 -0.01 0.04 -0.02 0.03 0.10 -0.01 -0.02 -0.14 0.00 -0.02 -0.07 -0.03 0.02 -0.01 0.00 -0.01 -0.00 0.07 -0.09 -0.02 0.01 -0.06 -0.08 0.04 -0.07 -0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.08 -0.07 0.01 -0.01 -0.08 0.01 -0.00 0.07 -0.01 0.02 0.01 -0.00 0.12 0.08 -0.01 0.04 0.06 0.14 -0.10 0.05 0.01 -0.37 -0.11 -0.24 -0.14 0.05 -0.01 -0.06 -0.06 0.01 -0.10 -0.03 -0.05 -0.01 -0.01 0.13 -0.06 0.05 -0.06 -0.00 -0.14 -0.00 0.04 0.13 -0.14 0.22 -0.18 -0.15 -0.16 0.07 0.26 -0.05 -0.12 -0.17 0.06 0.12 0.05 -0.14 0.25 -0.21 0.08 0.01 0.02 0.00 -0.01 0.00 0.02 0.02 0.04 0.00 0.02 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.02 -0.02 0.01 0.03 -0.00 -0.01 -0.02 0.03 -0.01 -0.04 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.00 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 -0.02 -0.03 0.02 0.01 -0.01 0.01 -0.02 0.03 0.01 -0.01 0.05 -0.04 -0.00 0.00 -0.00 -0.02 -0.06 -0.04 -0.01 -0.07 0.04 -0.00 0.02 0.04 0.01 0.03 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 -0.04 -0.01 -0.02 -0.01 0.02 -0.02 -0.01 -0.01 0.01 -0.03 -0.07 0.02 -0.04 -0.02 0.05 -0.02 0.00 0.02 -0.01 -0.02 0.02 0.04 -0.03 0.02 0.02 0.00 -0.01 0.08 0.43 -0.12 0.28 -0.28 -0.01 -0.41 -0.06 0.14 0.12 -0.09 0.23 -0.19 -0.13 -0.27 0.03 0.39 -0.09 0.10 0.05 -0.02 -0.02 -0.08 0.05 -0.09 0.06 -0.05 -0.03 0.08 -0.02 -0.02 0.03 0.01 -0.03 0.16 -0.06 -0.03 0.11 -0.02 -0.02 -0.01 0.05 0.03 -0.03 0.01 -0.00 0.03 0.00 0.02 -0.01 0.00 0.03 -0.17 0.04 0.09 -0.00 0.09 0.03 -0.06 -0.01 0.11 -0.01 0.03 -0.02 -0.04 0.01 0.04 -0.03 0.01 -0.01 -0.00 -0.07 0.01 -0.01 0.03 -0.13 -0.09 -0.05 0.01 -0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.04 -0.26 -0.11 0.01 -0.29 0.18 0.08 0.06 0.20 0.11 0.08 -0.02 0.16 -0.00 0.01 0.16 -0.01 0.01 -0.21 -0.09 -0.15 0.02 0.19 -0.18 0.03 -0.10 0.04 -0.15 -0.15 -0.06 -0.20 -0.00 -0.08 -0.14 -0.17 -0.06 0.02 -0.01 0.04 -0.00 -0.02 -0.01 0.01 -0.04 -0.00 -0.02 -0.18 0.07 -0.10 0.10 0.03 0.17 0.00 -0.08 -0.05 0.04 -0.12 0.06 0.07 0.14 -0.03 -0.18 0.04 -0.09 -0.07 -0.01 0.01 0.06 -0.05 0.09 -0.07 0.04 0.01 0.02 -0.05 0.03 -0.01 -0.10 0.03 -0.02 -0.00 -0.04 0.13 -0.05 0.09 -0.06 -0.31 -0.09 0.01 0.36 0.01 0.00 -0.02 0.02 0.00 0.02 -0.01 -0.04 -0.01 -0.04 0.01 -0.03 -0.01 -0.02 0.03 -0.05 0.00 -0.01 0.03 -0.04 -0.08 -0.03 -0.00 0.12 -0.01 -0.01 0.03 0.01 -0.03 0.02 -0.03 -0.02 0.14 0.04 0.00 0.01 -0.03 0.00 -0.01 0.04 0.00 0.02 0.01 0.01 0.00 0.01 -0.06 -0.06 0.01 -0.07 0.01 -0.05 0.03 0.01 -0.04 0.03 -0.06 -0.06 -0.00 0.00 -0.07 0.00 -0.00 0.00 -0.02 0.00 -0.02 0.02 0.07 0.04 -0.02 0.04 -0.07 -0.20 0.16 -0.08 -0.03 0.33 0.01 0.20 0.17 0.10 -0.05 -0.42 0.04 0.01 0.02 0.04 0.00 0.00 -0.08 -0.11 -0.01 -0.11 0.09 0.02 0.06 0.03 -0.03 0.06 -0.02 0.09 0.00 -0.02 0.02 0.09 0.04 0.00 -0.15 -0.08 -0.02 0.01 0.18 -0.06 0.14 -0.07 0.08 -0.01 0.01 0.00 0.01 0.01 0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 0.05 -0.01 -0.07 -0.01 0.02 -0.00 0.03 0.01 0.04 -0.01 -0.04 -0.02 -0.09 0.04 -0.07 -0.00 -0.00 0.04 -0.11 -0.06 -0.03 0.02 -0.01 0.02 0.03 0.00 -0.00 -0.01 0.00 0.06 0.04 -0.01 -0.02 0.05 -0.00 0.01 0.04 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.07 -0.10 0.05 -0.09 0.02 -0.06 0.11 0.04 -0.15 0.12 -0.15 -0.14 -0.11 0.04 -0.18 -0.10 -0.08 -0.27 -0.18 -0.16 -0.04 0.45 0.21 0.39 -0.21 0.22 0.07 0.02 0.04 0.07 -0.02 -0.02 0.02 -0.01 0.02 0.02 0.01 0.07 0.05 0.01 0.04 0.06 0.01 -0.01 0.01 -0.02 0.02 0.00 -0.00 0.01 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 0.00 0.03 -0.02 -0.05 0.01 -0.18 -0.08 -0.03 -0.04 0.18 -0.04 0.09 -0.06 0.06 0.01 -0.02 -0.00 0.01 -0.00 -0.02 0.01 -0.05 0.02 0.00 -0.02 0.00 -0.01 0.03 -0.00 -0.04 0.03 0.05 0.00 -0.01 -0.00 -0.02 -0.01 -0.03 0.00 0.03 0.01 0.05 0.03 0.04 0.00 0.03 -0.02 0.06 -0.07 0.01 -0.01 0.03 -0.01 -0.02 0.02 0.01 0.00 0.01 -0.03 -0.03 0.02 0.01 -0.01 0.03 -0.00 -0.06 -0.03 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.02 0.03 0.02 -0.02 0.03 0.02 0.11 0.07 0.09 -0.00 0.08 -0.01 0.11 -0.13 0.06 0.06 -0.12 -0.07 -0.36 -0.16 -0.22 0.02 0.47 -0.05 0.30 -0.19 0.14 -0.01 0.03 -0.00 -0.01 0.03 0.01 -0.00 0.04 -0.00 0.01 -0.03 -0.05 -0.10 -0.03 -0.07 -0.09 -0.05 0.04 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 0.03 -0.01 -0.01 -0.01 0.02 0.03 -0.01 0.30 0.14 0.03 0.04 -0.29 0.07 -0.19 0.13 -0.09 -0.00 0.02 -0.00 0.06 0.02 0.02 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.04 0.04 -0.04 0.06 0.04 -0.01 -0.01 0.04 -0.01 0.02 -0.02 0.04 0.01 -0.06 -0.00 -0.06 -0.01 -0.05 0.01 0.01 0.07 -0.07 0.03 -0.03 0.01 0.02 0.01 0.05 0.02 0.03 0.01 -0.01 0.04 0.05 0.05 -0.01 -0.07 -0.01 -0.01 -0.08 -0.09 -0.00 0.01 -0.02 -0.00 -0.01 -0.02 0.01 0.02 -0.02 -0.01 0.01 -0.10 -0.08 0.08 -0.12 0.04 -0.10 -0.02 -0.04 -0.04 -0.02 -0.04 -0.11 0.06 -0.05 -0.08 0.06 0.02 0.19 0.05 0.09 -0.01 -0.18 0.11 -0.05 0.06 -0.03 -0.09 -0.06 -0.01 -0.12 0.06 -0.03 -0.09 -0.05 -0.01 0.11 -0.08 0.01 -0.17 -0.09 -0.11 -0.13 -0.19 0.09 0.00 -0.08 0.03 -0.01 -0.00 0.03 0.04 -0.04 -0.07 -0.01 -0.02 -0.06 -0.02 0.01 0.09 -0.02 -0.11 0.02 0.42 0.19 -0.01 0.03 -0.40 0.10 -0.29 0.21 -0.13 -0.01 0.01 0.04 -0.02 0.00 0.02 -0.21 -0.16 -0.09 0.25 0.15 -0.02 -0.00 -0.01 -0.02 -0.02 -0.00 0.03 -0.02 0.00 0.08 -0.01 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.03 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.18 0.07 0.00 -0.16 -0.08 -0.09 -0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 0.02 -0.00 0.00 0.01 -0.00 0.01 0.03 -0.00 -0.01 0.03 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.01 0.02 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.06 0.00 0.01 0.01 0.00 0.02 -0.00 0.32 0.33 0.05 0.35 -0.09 -0.18 0.05 0.06 0.08 -0.16 -0.07 -0.35 -0.09 -0.03 -0.04 -0.35 -0.24 -0.01 -0.02 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.06 -0.03 0.00 0.03 0.03 0.00 -0.02 0.06 -0.01 0.01 -0.02 -0.07 0.00 -0.05 -0.08 0.02 -0.10 0.01 -0.03 0.01 -0.03 0.06 0.10 0.11 0.00 0.02 -0.02 -0.03 -0.01 0.25 0.07 -0.01 -0.14 -0.03 -0.02 0.10 -0.05 -0.04 0.09 0.23 0.01 -0.05 -0.02 -0.03 -0.08 -0.10 -0.07 -0.03 -0.04 0.04 0.02 -0.04 0.02 0.00 0.03 0.02 -0.02 -0.04 0.06 0.02 0.16 0.16 0.20 0.09 0.20 -0.01 -0.04 -0.01 -0.04 -0.09 -0.02 0.06 0.09 -0.03 -0.11 0.06 -0.01 -0.15 0.30 -0.01 -0.09 0.17 0.05 0.15 0.39 -0.02 -0.06 -0.13 -0.06 -0.09 -0.15 0.01 -0.09 -0.06 -0.21 -0.06 -0.05 0.02 -0.07 -0.05 0.04 0.02 -0.05 0.04 0.03 -0.06 0.05 -0.06 -0.06 0.04 -0.03 -0.04 0.07 0.10 -0.01 0.05 0.04 0.08 0.01 -0.11 0.02 0.10 -0.03 -0.03 0.06 -0.02 -0.05 0.08 0.02 -0.05 0.09 0.03 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.04 -0.01 -0.03 -0.02 0.01 0.00 -0.03 -0.01 0.01 -0.04 0.00 -0.02 0.05 -0.11 0.00 -0.18 -0.00 0.01 -0.03 0.01 -0.01 -0.02 0.05 0.02 0.02 -0.00 -0.02 0.00 0.03 -0.00 -0.02 0.04 0.02 -0.00 -0.01 -0.02 -0.01 -0.03 0.21 0.07 0.05 -0.12 0.04 0.01 -0.02 0.01 -0.00 0.01 0.00 -0.02 -0.05 0.08 0.03 -0.04 -0.28 -0.17 0.07 -0.33 0.14 -0.03 0.01 0.09 0.05 0.03 -0.07 0.01 0.05 -0.03 0.05 0.04 0.02 0.07 0.02 0.00 0.02 -0.07 -0.02 -0.03 0.02 -0.03 0.27 0.26 0.08 0.37 -0.10 0.03 0.21 0.13 0.06 -0.01 0.04 -0.13 -0.23 0.09 -0.07 -0.18 -0.02 0.11 -0.04 0.01 -0.03 -0.04 0.02 -0.01 -0.02 0.03 0.04 -0.01 0.02 -0.00 0.03 0.00 -0.05 -0.00 0.03 -0.02 0.07 0.14 -0.00 -0.04 -0.01 0.04 -0.15 0.18 0.02 -0.01 0.02 -0.01 -0.01 0.03 0.03 -0.05 -0.10 0.02 -0.03 -0.05 -0.00 -0.03 -0.05 -0.02 -0.03 -0.05 -0.02 -0.03 0.28 -0.10 -0.05 -0.02 -0.03 -0.01 -0.02 0.02 0.01 -0.00 0.01 -0.03 -0.00 0.04 0.04 0.00 -0.03 -0.03 -0.01 0.02 -0.04 -0.00 0.02 0.06 -0.00 -0.02 -0.04 -0.05 -0.02 0.01 -0.01 0.00 -0.00 0.02 0.01 0.16 -0.03 -0.08 0.10 0.04 0.16 -0.01 0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.03 -0.01 -0.00 0.02 0.00 -0.00 0.01 0.05 0.01 -0.03 0.05 0.01 -0.03 0.08 0.00 -0.03 0.05 -0.01 0.01 0.08 -0.00 -0.03 0.02 0.03 -0.00 0.04 -0.03 -0.00 0.02 -0.01 0.00 -0.09 0.01 -0.00 0.04 0.01 0.04 0.01 0.07 -0.02 0.29 -0.02 0.12 0.28 -0.16 -0.05 0.10 -0.19 -0.33 0.18 -0.05 0.26 -0.10 0.04 0.38 0.33 -0.04 0.09 -0.04 0.00 -0.01 -0.02 0.06 0.00 0.01 0.01 0.02 0.02 -0.01 -0.03 -0.13 0.08 0.29 0.03 -0.22 0.10 0.04 0.21 -0.05 0.00 0.03 -0.00 -0.01 0.03 -0.07 0.04 -0.05 -0.12 -0.03 -0.04 0.10 -0.02 -0.08 -0.02 0.02 -0.03 0.00 -0.01 0.06 -0.01 0.02 0.01 0.01 -0.00 0.06 -0.03 -0.04 0.06 0.05 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.03 0.07 -0.00 0.08 -0.03 -0.01 -0.17 -0.06 -0.10 0.12 -0.01 -0.07 0.04 -0.06 -0.02 -0.10 -0.15 -0.13 0.05 -0.19 0.08 0.01 -0.02 0.03 0.05 -0.01 -0.03 0.01 0.02 -0.01 0.05 0.02 0.03 0.00 0.01 0.00 0.01 -0.02 -0.04 -0.03 0.01 -0.01 -0.03 0.02 0.02 -0.05 0.09 0.01 -0.05 0.10 0.01 -0.06 -0.02 0.23 0.20 -0.08 0.06 0.13 0.05 -0.10 -0.29 -0.15 -0.22 -0.25 0.02 0.07 -0.17 -0.03 -0.06 0.08 0.02 -0.01 0.13 0.01 -0.04 0.18 -0.02 -0.09 -0.05 -0.10 0.02 0.03 -0.00 -0.03 0.11 -0.14 -0.02 0.01 0.00 0.01 0.02 0.00 -0.12 0.03 0.04 0.02 0.04 -0.11 0.02 -0.02 0.03 -0.09 -0.06 0.04 -0.03 -0.02 0.01 0.04 -0.08 -0.03 0.13 -0.04 -0.13 0.05 -0.01 -0.03 0.04 -0.06 0.07 0.08 0.05 0.02 -0.06 -0.05 0.09 0.01 -0.05 0.05 -0.01 0.11 0.00 -0.04 -0.06 0.02 -0.00 0.02 0.13 -0.00 0.09 -0.01 -0.06 -0.00 0.01 0.05 -0.08 -0.02 -0.01 0.07 -0.11 -0.04 -0.14 -0.24 -0.12 0.05 -0.29 0.20 -0.06 -0.00 0.11 -0.00 0.01 -0.01 0.05 0.03 -0.08 0.10 0.04 -0.03 0.18 0.01 -0.05 0.08 -0.03 0.04 0.13 0.01 -0.06 0.03 0.19 0.00 0.06 0.08 -0.01 0.02 0.15 -0.00 -0.11 -0.01 0.19 0.25 -0.10 0.05 0.15 0.10 -0.17 -0.00 -0.01 0.06 -0.01 0.02 0.04 0.02 0.01 0.03 -0.06 -0.04 -0.10 -0.07 -0.02 -0.02 -0.16 -0.05 0.02 -0.05 -0.14 0.10 0.09 -0.08 -0.07 0.19 -0.25 -0.05 0.05 0.04 0.01 0.03 -0.00 -0.00 0.14 0.03 0.12 0.19 -0.02 -0.01 -0.02 -0.05 0.01 -0.01 -0.04 0.02 -0.05 0.20 -0.07 -0.01 -0.01 -0.06 -0.01 0.04 0.01 -0.00 0.01 0.00 -0.01 -0.03 -0.01 0.01 -0.00 -0.01 -0.01 -0.05 0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.04 -0.00 0.01 -0.05 0.00 -0.03 0.01 0.02 -0.17 -0.05 0.01 -0.16 -0.08 -0.08 -0.03 0.04 0.02 0.03 0.08 0.07 -0.05 0.10 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.01 0.01 0.01 0.00 0.03 -0.01 -0.00 0.01 -0.04 -0.00 0.02 -0.06 0.00 0.02 -0.06 0.00 -0.03 0.01 -0.06 -0.05 0.03 0.01 -0.04 0.02 0.04 -0.27 -0.26 0.01 -0.25 0.03 0.27 -0.14 -0.12 -0.17 -0.05 -0.16 -0.34 -0.25 -0.05 0.09 -0.29 -0.27 -0.01 -0.01 0.04 -0.04 -0.03 0.06 0.02 -0.05 0.08 0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.03 0.01 -0.03 -0.02 0.00 0.04 0.00 -0.01 0.01 0.00 -0.05 -0.10 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.02 0.03 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.02 -0.02 0.02 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.03 0.02 -0.01 -0.01 -0.01 -0.00 -0.21 0.11 0.94 0.03 -0.04 0.04 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.08 -0.04 0.07 0.02 -0.05 0.08 0.02 0.01 -0.00 0.01 0.06 -0.04 0.07 -0.03 0.02 -0.05 -0.04 0.07 0.02 -0.07 -0.00 0.02 0.05 0.01 0.05 0.02 0.02 -0.02 -0.00 0.07 0.04 -0.07 0.03 0.13 -0.09 0.01 0.09 -0.01 -0.09 -0.12 -0.03 0.01 -0.11 -0.04 -0.07 -0.11 0.06 -0.05 -0.04 0.11 0.00 -0.03 -0.01 0.05 0.06 0.06 -0.03 0.02 -0.05 0.03 -0.08 -0.02 -0.01 -0.01 0.02 -0.00 -0.02 0.03 -0.06 -0.03 -0.03 0.11 0.25 -0.23 0.15 0.05 -0.17 0.00 0.11 -0.19 0.01 0.13 0.01 -0.02 -0.09 -0.02 0.00 -0.12 0.23 0.00 -0.07 0.05 -0.01 0.17 0.24 -0.01 -0.06 0.10 -0.01 0.06 0.14 -0.16 0.13 0.08 0.16 0.04 -0.06 0.11 0.36 -0.09 0.02 -0.13 -0.06 -0.05 -0.03 -0.04 -0.02 -0.03 -0.03 -0.00 0.04 -0.04 -0.01 -0.01 0.03 -0.01 -0.02 0.01 -0.00 -0.01 0.02 -0.01 -0.02 0.04 -0.02 0.15 0.09 -0.19 -0.07 0.07 -0.14 -0.06 0.02 0.03 -0.00 -0.02 0.05 -0.02 -0.03 -0.06 -0.00 -0.03 -0.06 0.01 0.03 -0.00 0.08 -0.04 0.02 0.02 0.04 -0.02 0.02 0.07 -0.09 -0.10 -0.07 -0.05 0.10 -0.08 -0.02 0.09 0.01 0.06 -0.11 -0.03 0.01 -0.09 0.05 0.03 -0.05 -0.01 0.06 -0.07 0.08 0.00 -0.03 0.03 -0.04 0.02 -0.04 0.02 -0.02 0.07 -0.07 0.12 -0.00 0.01 0.04 0.02 -0.01 -0.03 -0.04 0.08 0.04 -0.21 -0.11 0.03 -0.09 -0.12 0.19 -0.16 -0.01 0.13 -0.15 -0.00 0.09 -0.01 0.01 -0.09 0.01 0.02 -0.07 0.20 0.01 -0.05 0.03 -0.02 0.14 0.19 0.00 -0.05 -0.06 -0.10 -0.01 -0.12 0.11 -0.01 -0.07 0.01 -0.01 0.14 -0.14 -0.38 0.07 -0.03 0.15 0.08 -0.01 0.09 -0.04 -0.00 -0.01 -0.03 0.03 0.06 -0.01 0.02 0.07 0.02 -0.01 -0.07 0.04 -0.02 -0.06 -0.03 -0.01 -0.02 -0.01 0.03 -0.26 -0.13 0.25 0.10 -0.13 0.22 0.08 -0.14 -0.05 -0.03 -0.12 -0.01 -0.04 0.12 0.09 0.20 0.23 0.01 -0.11 0.05 0.06 0.04 0.01 0.04 0.03 -0.17 -0.13 -0.02 0.05 0.02 -0.01 0.00 -0.03 0.07 -0.06 -0.01 0.05 0.05 -0.01 -0.06 -0.04 0.01 -0.05 0.06 0.01 -0.05 0.02 -0.02 -0.05 0.03 -0.00 -0.00 0.03 0.05 0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.03 -0.15 -0.05 0.06 0.15 -0.00 -0.00 -0.00 -0.05 -0.06 0.04 -0.02 -0.05 0.11 -0.11 -0.00 0.08 -0.11 0.00 0.05 -0.04 0.01 -0.05 -0.03 0.01 -0.04 0.10 0.00 -0.02 -0.00 -0.01 0.11 0.10 -0.00 -0.02 -0.00 -0.08 0.02 -0.03 0.03 0.03 -0.02 0.04 0.01 0.06 0.02 0.06 -0.05 0.02 -0.04 -0.01 -0.05 0.03 0.22 0.08 0.03 0.12 -0.09 -0.40 0.13 -0.01 -0.15 -0.15 0.14 0.37 0.01 0.09 0.18 0.21 0.09 0.07 0.02 0.01 -0.00 -0.00 -0.02 0.01 -0.02 0.01 -0.01 -0.07 0.05 0.19 0.07 -0.03 -0.17 -0.24 0.09 0.02 0.19 -0.03 0.19 0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.06 -0.05 -0.17 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.00 0.01 -0.01 0.01 0.04 0.01 0.00 -0.04 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.14 -0.08 -0.21 0.24 -0.01 -0.10 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.04 -0.02 -0.00 0.02 -0.03 0.01 -0.04 -0.01 -0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.01 0.00 -0.24 -0.14 -0.33 -0.18 -0.05 0.02 -0.20 -0.09 -0.16 0.13 0.09 0.11 0.26 0.03 -0.03 0.41 0.01 -0.15 -0.00 -0.00 -0.03 -0.01 0.03 0.01 -0.01 0.02 0.01 -0.02 0.17 -0.05 -0.12 0.12 -0.06 -0.05 -0.14 0.12 0.02 -0.18 -0.03 0.07 -0.04 0.02 -0.00 -0.09 0.03 0.09 -0.05 0.04 -0.08 0.11 0.04 0.10 -0.03 0.05 -0.02 -0.01 -0.00 0.11 0.01 0.00 -0.05 0.00 -0.02 0.13 -0.02 -0.01 0.03 0.02 -0.04 -0.03 -0.00 0.02 -0.04 -0.05 0.05 0.01 -0.11 0.01 -0.12 0.14 -0.13 0.01 0.02 0.08 0.08 -0.02 -0.06 0.01 -0.03 -0.02 0.08 -0.06 -0.00 0.14 -0.05 0.07 -0.06 0.00 0.03 -0.06 -0.00 0.00 -0.07 0.01 -0.01 -0.06 0.01 -0.00 -0.00 0.00 0.02 -0.04 -0.01 0.06 -0.01 0.00 0.02 -0.02 -0.27 0.02 -0.10 0.02 0.01 -0.04 -0.14 0.02 -0.18 0.18 0.11 -0.17 0.14 -0.20 -0.15 0.04 -0.06 -0.05 -0.00 -0.00 -0.03 0.06 0.11 0.00 0.04 0.13 0.06 -0.00 -0.10 0.10 -0.03 -0.11 -0.01 -0.01 -0.04 -0.01 0.04 0.34 0.11 -0.24 -0.10 0.10 -0.20 -0.08 0.05 -0.13 0.05 -0.01 -0.02 -0.00 0.02 0.06 -0.10 -0.03 0.10 0.05 0.07 0.02 0.07 -0.01 -0.16 0.02 -0.02 0.08 -0.03 -0.15 -0.03 -0.04 0.20 -0.03 0.11 -0.03 -0.00 -0.00 0.22 0.04 -0.01 -0.09 0.00 -0.03 0.15 0.14 -0.09 0.03 -0.09 -0.05 -0.05 -0.00 0.04 -0.12 -0.08 0.03 -0.08 0.17 -0.05 -0.06 0.07 -0.05 -0.02 -0.00 -0.02 -0.03 0.01 0.01 -0.00 0.01 0.01 0.16 -0.08 0.02 0.26 -0.07 0.13 -0.11 0.00 0.04 -0.12 -0.00 0.02 -0.13 0.01 -0.03 -0.11 0.01 -0.01 -0.00 0.00 0.04 -0.07 -0.01 0.12 -0.00 -0.00 0.03 -0.12 -0.09 0.01 -0.24 0.34 -0.00 -0.17 0.20 -0.02 -0.20 -0.00 -0.19 0.04 0.03 0.03 -0.04 0.18 -0.10 -0.02 -0.02 -0.01 -0.01 -0.02 0.04 -0.03 -0.03 -0.06 0.01 -0.03 -0.02 -0.07 -0.00 0.04 -0.03 -0.02 0.01 -0.03 0.02 0.12 0.04 -0.03 -0.05 0.05 -0.05 0.02 -0.05 0.11 -0.05 0.11 0.01 0.04 -0.01 -0.02 0.09 0.03 -0.06 -0.06 -0.20 -0.10 -0.02 0.15 -0.20 0.04 0.00 -0.09 0.03 0.01 -0.04 -0.02 0.05 0.03 0.01 0.01 0.02 -0.02 0.02 -0.06 0.02 -0.01 0.00 0.01 -0.17 0.09 -0.11 0.17 -0.04 0.09 -0.02 -0.00 0.01 -0.02 -0.07 0.00 -0.10 0.28 -0.06 0.03 -0.07 0.05 0.02 0.00 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.22 0.16 0.19 -0.04 0.22 -0.16 0.01 0.03 -0.01 0.01 0.02 -0.02 -0.00 -0.02 0.03 -0.04 -0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 -0.00 -0.03 -0.01 0.02 -0.05 0.36 -0.01 0.01 0.12 0.03 -0.07 0.45 -0.04 0.03 -0.06 -0.06 0.05 -0.07 0.07 0.04 -0.03 0.02 0.03 0.02 0.01 0.00 0.01 -0.06 0.04 0.03 0.06 -0.03 0.04 0.04 0.06 0.01 -0.03 0.03 0.02 -0.00 0.01 -0.02 -0.14 -0.03 0.07 0.01 -0.04 0.08 0.04 0.01 -0.02 0.00 -0.05 0.03 0.06 0.01 -0.01 -0.01 -0.00 0.02 -0.00 0.02 -0.03 -0.12 -0.00 -0.04 0.14 0.00 0.00 -0.00 0.01 0.02 0.04 0.00 0.00 0.02 -0.02 -0.00 0.02 0.05 -0.01 -0.12 -0.02 0.00 -0.02 -0.11 0.06 0.35 0.11 -0.04 -0.26 -0.00 -0.00 0.00 0.03 -0.02 -0.08 -0.02 0.05 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 -0.02 0.02 0.05 -0.05 0.03 0.00 -0.04 0.00 0.04 -0.04 0.01 0.02 -0.02 -0.00 -0.02 -0.02 0.00 -0.02 0.03 0.00 -0.01 -0.01 -0.01 0.05 0.03 -0.00 -0.00 -0.08 0.48 -0.26 0.05 0.09 -0.31 0.15 -0.49 -0.11 0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.02 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.03 -0.10 0.04 -0.14 0.16 -0.11 0.02 0.00 -0.04 -0.00 0.02 0.05 -0.04 -0.17 0.00 0.05 -0.11 0.00 0.00 0.03 -0.01 0.22 0.14 0.05 -0.09 0.01 -0.04 -0.00 -0.00 0.00 -0.06 0.08 0.03 0.03 -0.00 0.01 -0.02 0.02 -0.05 -0.02 0.04 0.03 0.02 0.00 -0.02 0.11 -0.09 0.07 -0.05 0.08 -0.03 0.01 0.04 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.16 -0.02 -0.08 -0.06 -0.05 0.01 0.03 -0.01 -0.02 0.02 -0.00 -0.01 0.03 0.01 0.00 0.04 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 -0.04 0.01 0.00 -0.02 -0.06 -0.02 0.01 -0.11 0.14 0.00 -0.10 0.13 -0.01 0.11 0.22 0.27 -0.34 0.13 -0.33 -0.11 -0.37 0.26 -0.02 -0.01 -0.01 -0.01 -0.00 0.03 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 -0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.01 0.06 -0.05 -0.09 0.06 -0.04 -0.08 -0.13 0.07 0.05 0.01 0.27 0.08 0.08 0.02 -0.01 -0.04 -0.01 0.02 0.04 0.03 -0.14 0.01 -0.01 -0.06 -0.01 -0.12 -0.17 0.01 -0.09 -0.01 -0.00 -0.11 0.04 -0.04 -0.01 -0.00 0.02 -0.04 0.14 -0.05 0.02 -0.00 0.00 0.07 0.02 0.05 0.03 0.17 0.04 0.02 0.00 -0.02 -0.03 -0.14 -0.02 0.00 -0.06 0.01 -0.06 0.08 -0.05 -0.03 -0.05 -0.14 -0.11 0.02 0.10 -0.01 0.02 0.01 -0.27 -0.06 -0.17 -0.06 -0.11 0.10 0.02 -0.04 -0.06 -0.00 -0.05 0.07 0.04 -0.00 -0.00 0.03 -0.00 0.00 0.02 0.00 -0.01 0.02 0.01 -0.01 0.03 0.00 -0.03 -0.06 -0.19 -0.03 -0.13 0.12 -0.07 -0.04 -0.24 -0.00 -0.18 0.04 -0.03 -0.02 0.05 -0.03 -0.06 0.11 -0.07 0.07 0.03 -0.05 -0.01 -0.07 -0.34 0.04 -0.01 -0.11 -0.21 0.10 0.25 -0.04 0.05 0.10 0.02 0.05 0.06 -0.03 0.05 0.17 0.04 -0.07 -0.04 0.05 -0.06 -0.00 0.16 0.07 0.04 -0.15 0.18 -0.07 0.03 -0.08 -0.09 -0.04 -0.02 0.12 -0.09 0.06 -0.04 0.02 0.04 0.02 -0.09 -0.11 -0.00 -0.01 -0.02 -0.03 0.14 -0.04 0.05 0.02 -0.01 -0.03 0.02 -0.06 0.08 -0.01 0.00 -0.01 -0.10 -0.06 -0.07 0.06 -0.02 -0.10 -0.02 -0.00 0.02 -0.04 0.10 0.06 0.02 -0.08 0.01 0.02 -0.06 0.04 -0.04 -0.05 -0.16 -0.13 0.03 0.10 0.01 -0.01 -0.00 0.27 0.05 0.19 0.14 0.10 -0.11 -0.01 0.07 0.10 -0.01 0.08 -0.12 -0.06 0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.00 0.03 -0.02 -0.01 0.01 -0.04 0.00 0.02 0.08 0.04 0.05 0.17 -0.29 0.10 0.07 0.12 0.02 0.07 -0.08 -0.06 0.10 -0.06 0.13 0.07 0.04 -0.05 0.02 -0.01 -0.08 -0.02 -0.08 -0.28 -0.01 -0.04 -0.17 -0.18 0.06 0.21 -0.11 0.05 0.13 -0.03 0.03 0.07 0.04 -0.03 -0.13 0.01 0.06 -0.02 -0.02 0.07 0.06 -0.10 -0.18 0.01 0.09 0.39 -0.05 0.01 0.05 0.05 0.04 0.03 -0.05 -0.09 -0.02 -0.01 0.08 0.01 0.03 0.06 0.03 0.01 -0.13 -0.08 -0.03 0.02 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.05 -0.01 -0.00 -0.00 -0.00 -0.09 -0.06 -0.02 0.12 0.10 0.03 -0.00 0.00 0.00 -0.06 0.04 -0.05 0.04 -0.16 0.03 -0.04 -0.03 0.00 0.03 0.03 0.09 0.08 -0.02 -0.06 -0.00 0.00 0.01 0.01 0.02 0.06 0.03 0.03 -0.03 0.01 0.03 0.05 -0.02 0.04 -0.05 -0.02 0.02 -0.03 0.01 0.02 0.02 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.07 -0.06 0.03 0.14 -0.29 0.05 0.08 -0.10 0.03 -0.05 -0.14 -0.09 0.23 -0.08 0.27 0.09 0.25 -0.25 -0.03 0.01 0.02 -0.01 0.06 0.18 0.01 0.06 0.17 0.11 -0.03 -0.15 0.12 -0.03 -0.14 -0.01 -0.00 -0.04 0.04 0.02 -0.03 0.08 0.03 -0.12 0.03 0.10 0.15 0.04 0.02 0.01 -0.06 0.03 -0.12 0.01 -0.02 -0.02 -0.01 -0.02 0.04 -0.00 0.06 0.10 0.02 -0.02 0.03 -0.01 -0.01 -0.00 -0.03 0.00 0.09 0.02 -0.05 -0.00 -0.01 -0.03 0.06 0.10 -0.07 -0.24 -0.04 -0.01 -0.03 -0.00 0.01 0.06 -0.10 -0.00 0.38 -0.01 -0.00 0.00 0.11 -0.01 -0.38 -0.01 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 0.00 0.02 -0.00 0.00 -0.00 0.01 0.11 0.28 -0.15 0.18 -0.20 -0.00 0.13 0.32 -0.10 0.17 -0.16 -0.09 0.10 -0.14 0.06 0.09 0.10 0.04 0.03 0.04 -0.04 0.00 0.10 0.06 0.03 -0.05 -0.03 0.16 -0.07 0.03 0.02 -0.09 0.06 -0.14 -0.02 0.01 -0.02 0.13 0.05 -0.03 0.03 0.02 0.04 -0.06 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.03 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.01 0.01 0.05 0.03 -0.03 -0.03 0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.02 -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.02 -0.01 -0.00 -0.05 -0.01 -0.02 0.01 0.02 0.01 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 -0.00 -0.01 -0.01 0.04 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.10 0.21 0.02 0.14 -0.20 0.16 0.22 0.37 -0.15 0.27 -0.35 -0.15 0.25 -0.30 0.17 0.20 0.35 -0.07 0.07 0.15 0.01 0.06 -0.01 0.07 0.10 -0.14 -0.01 -0.03 0.00 -0.03 0.04 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.06 -0.01 0.02 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.10 -0.06 0.03 -0.09 0.07 0.02 0.00 -0.00 0.00 0.01 0.02 0.03 0.15 0.03 0.07 0.03 0.01 -0.01 0.02 0.04 0.00 -0.02 -0.03 -0.03 -0.04 -0.01 -0.04 -0.04 0.04 -0.05 -0.03 -0.01 0.02 0.00 -0.02 -0.12 -0.00 -0.04 -0.00 0.08 0.01 0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.13 -0.09 -0.15 0.22 -0.13 0.22 0.05 -0.02 -0.06 -0.09 -0.04 0.09 -0.05 0.10 -0.18 -0.02 0.08 0.15 -0.08 0.05 0.14 -0.04 0.06 0.07 0.06 0.07 -0.09 0.02 -0.01 0.02 0.05 -0.11 0.03 0.01 0.02 0.00 -0.04 0.06 0.04 -0.16 -0.05 -0.32 -0.13 -0.16 0.36 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.10 -0.10 -0.10 -0.19 0.08 0.28 -0.07 -0.15 -0.28 -0.00 -0.01 -0.00 0.04 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.09 -0.01 0.02 -0.10 0.00 -0.00 0.00 -0.01 -0.01 -0.03 0.05 -0.06 0.01 0.01 -0.03 0.01 0.04 -0.01 -0.10 -0.02 0.05 -0.01 -0.02 0.01 0.06 -0.05 0.03 0.09 -0.02 0.02 0.01 -0.07 0.00 0.16 -0.00 -0.01 0.02 0.06 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.00 -0.00 0.05 0.08 0.26 0.01 0.14 -0.20 -0.10 0.04 0.18 0.08 0.07 -0.12 -0.01 -0.14 0.20 -0.01 -0.10 -0.26 0.13 -0.07 -0.18 -0.03 -0.11 0.05 -0.10 -0.11 0.17 -0.02 0.07 -0.04 0.01 -0.00 -0.04 0.04 -0.11 -0.01 -0.07 0.03 -0.04 -0.13 -0.04 -0.27 -0.13 -0.08 0.30 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.09 -0.08 -0.07 -0.17 0.08 0.25 -0.06 -0.13 -0.24 0.01 0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.08 0.04 -0.02 -0.07 0.00 0.00 -0.00 0.01 0.01 -0.02 0.03 0.07 0.01 0.01 0.04 0.02 0.04 -0.01 -0.10 -0.02 -0.07 -0.02 -0.04 0.00 0.05 -0.02 -0.01 0.11 -0.01 -0.03 0.00 -0.04 0.03 0.14 -0.00 -0.01 0.02 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.12 -0.33 -0.02 -0.18 0.30 0.09 -0.08 -0.21 -0.12 -0.11 0.25 0.01 0.18 -0.31 -0.03 0.13 0.30 -0.14 0.10 0.26 -0.03 0.14 0.07 0.18 0.14 -0.24 -0.01 0.10 -0.03 0.04 -0.04 -0.03 0.05 -0.08 -0.01 0.02 -0.00 -0.02 0.03 0.02 0.09 0.04 0.01 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.04 0.00 -0.04 0.04 0.00 -0.06 0.00 0.05 0.07 0.01 0.00 0.00 -0.02 0.04 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.06 0.14 0.02 0.07 -0.09 0.04 0.00 -0.00 0.00 -0.09 -0.05 -0.01 -0.13 0.02 -0.05 -0.04 0.03 -0.00 -0.01 -0.04 0.04 0.02 -0.02 0.03 0.02 0.00 -0.01 0.07 -0.06 0.00 0.03 -0.01 -0.03 -0.03 0.03 -0.04 0.01 -0.01 0.00 0.06 0.02 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.04 0.01 -0.00 -0.09 -0.00 -0.12 -0.19 -0.02 0.03 0.02 -0.04 -0.13 -0.01 -0.05 0.08 0.06 0.05 -0.06 -0.01 0.03 0.14 -0.07 0.03 0.08 0.06 0.07 -0.10 0.05 0.06 -0.11 0.02 -0.02 0.02 0.02 -0.02 0.02 0.00 0.02 0.01 -0.10 -0.05 -0.07 -0.09 -0.13 -0.34 -0.19 0.01 0.36 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.16 -0.10 -0.06 -0.24 0.10 0.36 -0.06 -0.21 -0.35 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.04 0.01 -0.01 0.09 -0.01 0.00 -0.00 0.00 0.03 -0.15 -0.00 0.02 -0.03 0.00 0.02 0.03 0.01 -0.02 -0.05 0.00 -0.00 -0.00 -0.01 -0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.06 -0.01 0.03 -0.04 0.05 -0.02 -0.00 0.03 -0.15 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.16 0.11 0.12 0.02 0.05 -0.06 0.03 -0.03 -0.05 -0.04 -0.08 0.09 -0.05 0.07 0.10 0.01 -0.06 -0.08 0.00 0.03 -0.05 0.03 0.10 -0.03 0.05 0.06 0.08 0.04 -0.09 -0.01 0.14 -0.00 0.02 -0.03 0.01 -0.00 0.14 -0.02 0.11 -0.21 0.02 0.09 -0.15 -0.24 -0.00 -0.01 -0.13 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.20 0.20 0.64 -0.03 -0.11 0.17 0.09 -0.18 -0.07 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 0.02 -0.03 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.02 -0.08 0.13 -0.02 0.10 -0.03 0.01 0.05 -0.05 0.01 -0.10 -0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.14 0.00 0.02 -0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.02 -0.06 -0.04 -0.01 -0.04 0.23 -0.01 0.08 0.20 0.02 0.04 0.13 0.01 -0.15 0.18 0.02 -0.18 0.29 0.04 -0.05 -0.32 -0.07 0.66 0.26 -0.05 -0.01 0.01 -0.04 0.02 -0.00 -0.01 0.02 -0.01 0.03 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.03 -0.04 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.03 0.01 -0.01 0.04 -0.03 0.01 -0.06 -0.00 -0.02 0.00 -0.03 -0.00 0.01 0.10 0.01 -0.01 -0.07 -0.01 0.01 0.05 -0.02 0.00 -0.01 0.00 -0.03 0.01 -0.01 0.03 0.01 0.02 0.01 0.06 0.00 0.01 0.03 0.00 0.00 -0.04 0.01 0.01 -0.01 -0.04 -0.00 0.01 0.05 0.03 -0.02 -0.04 -0.01 0.05 0.03 -0.16 -0.07 -0.25 0.14 -0.14 0.22 0.24 0.07 0.12 -0.30 0.09 -0.11 -0.31 -0.00 0.08 0.29 0.02 -0.06 0.16 -0.08 -0.27 0.02 -0.16 -0.06 -0.20 -0.13 0.26 0.02 0.01 0.01 0.05 -0.11 0.02 0.03 -0.02 0.00 0.06 -0.08 0.01 0.05 -0.08 -0.07 0.00 -0.01 -0.03 0.05 0.02 0.13 0.02 -0.02 -0.04 0.03 -0.01 -0.02 -0.00 0.01 0.05 0.01 0.01 0.03 0.12 -0.04 -0.06 -0.06 0.05 0.17 -0.02 -0.02 0.07 0.02 -0.06 -0.03 -0.03 -0.01 -0.01 0.01 -0.01 0.00 -0.03 0.00 0.02 -0.01 -0.01 -0.03 0.00 0.01 -0.00 0.00 -0.02 0.00 0.23 0.03 0.07 0.01 -0.01 0.00 0.00 0.05 0.00 -0.00 -0.04 -0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.03 0.00 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.18 -0.10 0.06 0.15 -0.01 0.02 0.01 -0.07 -0.04 -0.14 0.06 -0.08 0.13 0.14 0.04 0.06 -0.16 0.05 -0.05 -0.17 0.00 0.04 0.16 0.01 -0.03 0.09 -0.04 -0.15 0.01 -0.09 -0.02 -0.10 -0.07 0.14 0.01 0.04 0.00 0.03 -0.06 0.01 0.01 0.03 -0.00 0.03 -0.02 0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.17 -0.07 -0.46 -0.08 0.06 0.14 -0.10 0.01 0.04 0.02 -0.03 -0.17 -0.05 -0.03 -0.10 -0.43 0.14 0.24 -0.01 0.02 0.06 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.09 0.12 0.02 -0.02 0.01 0.02 -0.00 -0.00 -0.03 0.15 0.06 0.04 -0.10 -0.02 -0.03 -0.03 -0.02 -0.01 0.03 0.02 0.01 0.00 0.03 0.00 0.00 -0.01 -0.00 -0.02 -0.10 0.00 0.00 -0.02 -0.00 0.00 -0.11 0.02 -0.09 -0.08 -0.02 -0.00 0.03 0.00 0.01 -0.06 0.00 -0.12 0.06 -0.05 -0.01 0.04 0.03 -0.01 0.00 0.02 0.01 -0.01 -0.02 -0.01 -0.03 -0.03 0.11 -0.04 -0.15 -0.09 -0.06 0.14 0.16 0.01 -0.02 -0.16 0.01 0.03 -0.16 0.02 -0.01 0.18 0.02 0.00 0.08 -0.03 -0.12 -0.01 -0.08 0.01 -0.07 -0.06 0.12 0.04 0.46 0.03 0.19 -0.33 0.07 0.08 0.41 -0.04 -0.06 0.08 0.00 -0.08 0.14 0.05 0.01 -0.05 0.02 0.03 0.01 0.07 0.01 -0.01 -0.04 0.02 0.01 0.01 -0.02 0.02 0.04 0.02 0.01 0.01 0.07 -0.02 -0.04 0.07 -0.01 -0.08 0.06 -0.02 -0.12 -0.00 0.05 0.06 -0.00 -0.00 -0.00 -0.05 0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.00 0.02 -0.01 -0.16 0.01 0.06 0.20 -0.00 0.00 0.00 -0.00 -0.07 -0.06 -0.01 0.01 0.03 -0.05 -0.03 -0.01 0.05 -0.00 -0.11 0.02 -0.02 -0.03 0.03 0.05 -0.07 0.03 0.06 -0.02 0.02 0.01 0.04 -0.03 0.04 0.01 0.01 0.02 0.11 -0.01 -0.08 0.09 0.06 0.00 0.00 -0.00 0.00 0.00 0.00 0.06 -0.05 -0.07 0.19 -0.01 -0.19 -0.13 -0.03 0.06 0.18 0.00 -0.02 -0.21 -0.01 0.10 -0.17 0.02 0.01 0.20 0.03 0.04 0.14 -0.03 -0.17 -0.00 -0.08 0.02 -0.02 -0.06 0.09 -0.05 -0.12 -0.03 -0.19 0.38 -0.06 -0.12 0.01 0.00 -0.05 -0.08 -0.03 0.01 0.04 0.10 -0.16 0.34 0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.13 -0.25 -0.06 0.07 0.05 -0.04 -0.05 -0.18 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 0.03 0.02 0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.13 -0.01 0.24 0.15 0.02 -0.24 -0.04 -0.04 -0.03 0.12 0.00 -0.18 0.02 -0.02 -0.01 0.01 -0.00 0.01 -0.09 -0.00 0.18 0.02 -0.00 0.01 0.02 0.04 0.02 -0.02 0.03 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.02 -0.20 -0.04 0.20 -0.28 -0.02 0.30 0.16 0.03 -0.23 0.05 0.02 -0.21 -0.02 0.03 -0.17 0.10 0.02 -0.15 -0.23 -0.04 0.16 -0.04 -0.03 -0.00 -0.28 -0.03 0.25 -0.05 -0.01 -0.06 -0.07 0.17 -0.07 -0.01 -0.13 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.03 -0.04 0.09 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.05 -0.01 0.01 0.01 -0.00 -0.02 -0.06 0.01 0.00 0.00 0.05 0.08 0.01 -0.02 0.01 0.02 -0.00 -0.00 -0.02 -0.05 0.05 -0.02 -0.03 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.06 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.11 0.02 0.00 -0.03 0.01 0.02 0.00 -0.00 -0.06 -0.07 -0.01 -0.00 0.02 -0.00 -0.06 0.00 -0.02 0.11 0.05 0.03 0.08 -0.10 -0.06 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.04 0.02 0.07 0.20 -0.01 -0.07 -0.19 0.01 0.04 0.13 -0.01 -0.08 -0.13 -0.02 0.08 -0.11 0.03 -0.02 0.14 0.02 0.03 0.07 -0.02 -0.10 -0.01 -0.06 0.02 -0.03 -0.04 0.08 -0.06 -0.34 -0.06 -0.24 0.50 -0.10 -0.13 -0.27 0.04 -0.05 0.11 -0.00 -0.00 -0.05 -0.11 0.13 -0.28 -0.07 0.01 0.01 0.02 -0.00 -0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 -0.00 0.02 -0.00 -0.01 0.03 0.07 0.10 0.02 0.00 -0.00 -0.01 0.09 0.18 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.04 0.03 0.00 -0.03 -0.04 0.02 0.15 0.00 0.00 0.00 -0.01 -0.00 0.03 -0.00 0.00 -0.01 0.05 -0.02 -0.15 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.02 0.01 -0.00 -0.05 -0.00 0.01 -0.05 0.00 0.01 0.04 0.00 -0.03 0.02 0.00 -0.03 -0.06 -0.01 0.04 0.01 0.01 -0.03 -0.05 0.00 0.03 0.19 -0.50 0.29 -0.11 -0.04 0.34 -0.28 0.59 0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.04 0.13 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.03 -0.08 0.14 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.02 0.03 0.00 -0.01 0.04 0.00 -0.01 -0.04 -0.00 0.01 -0.04 -0.00 0.02 0.01 0.00 -0.02 0.00 0.00 -0.01 0.02 0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.21 0.11 0.33 -0.01 -0.12 -0.47 0.17 0.02 -0.19 0.29 -0.12 -0.36 -0.02 -0.15 -0.21 -0.37 0.03 0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.04 0.00 -0.11 -0.19 -0.00 0.06 0.00 0.01 0.01 0.21 0.01 -0.09 0.01 0.00 -0.03 0.00 0.00 -0.00 -0.06 -0.01 0.14 -0.00 -0.00 0.00 -0.01 -0.00 0.03 0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.11 0.01 -0.12 0.11 0.02 -0.15 -0.35 -0.02 0.08 -0.36 -0.00 0.11 0.42 0.01 -0.15 0.40 0.02 -0.15 -0.16 -0.01 0.18 -0.04 -0.00 0.05 -0.15 -0.01 0.17 -0.03 0.10 -0.05 0.03 -0.01 -0.06 0.06 -0.10 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.02 0.04 -0.00 -0.02 -0.07 0.02 0.00 -0.03 0.04 -0.02 -0.05 -0.00 -0.02 -0.03 -0.05 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 0.02 0.02 0.00 -0.03 0.02 0.03 -0.01 -0.00 -0.05 -0.03 0.06 -0.01 -0.02 -0.05 -0.00 -0.00 -0.00 -0.00 0.06 -0.05 -0.02 0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 -0.04 0.02 -0.00 -0.04 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.05 -0.00 0.01 -0.04 0.05 0.19 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.06 -0.18 0.06 -0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.02 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.18 -0.01 -0.08 0.14 -0.01 -0.06 -0.10 0.02 0.18 -0.14 0.02 0.03 -0.05 0.16 0.02 0.02 0.13 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.00 -0.01 -0.02 0.01 0.02 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.10 0.14 0.43 0.13 -0.37 -0.22 0.25 -0.36 -0.32 -0.14 0.02 -0.06 0.00 -0.02 0.00 0.19 -0.09 -0.16 0.05 0.02 0.26 0.01 0.05 -0.00 -0.02 -0.01 -0.00 0.01 0.01 0.00 -0.02 0.02 -0.02 0.01 -0.06 -0.00 0.01 0.05 0.01 -0.03 -0.04 0.00 -0.01 -0.05 -0.00 0.02 0.02 0.01 0.04 0.12 -0.01 0.00 0.03 0.00 -0.01 -0.07 -0.00 -0.01 -0.01 -0.01 0.06 -0.03 0.08 0.02 0.00 -0.00 0.02 0.01 0.02 -0.05 0.02 -0.06 0.36 0.02 0.03 -0.26 0.06 -0.03 0.13 -0.02 -0.16 -0.12 -0.05 0.16 -0.15 0.04 -0.06 0.13 0.03 0.07 0.06 -0.02 -0.11 0.00 -0.07 -0.01 -0.06 -0.04 0.10 0.02 0.03 0.02 0.04 -0.09 0.02 0.03 0.04 -0.01 -0.19 0.14 -0.07 -0.06 0.01 -0.03 0.08 -0.22 0.10 -0.01 -0.01 -0.04 -0.01 0.03 0.12 -0.02 0.02 0.08 0.07 -0.03 -0.10 0.04 -0.03 -0.08 -0.05 0.02 0.03 0.01 0.12 0.25 0.12 -0.21 -0.21 0.13 -0.09 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 -0.02 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.03 0.01 0.10 -0.11 0.00 -0.15 0.04 -0.00 -0.03 0.09 -0.01 0.17 0.01 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.10 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.02 0.02 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.04 -0.00 0.15 -0.01 0.04 0.01 0.03 -0.15 0.04 0.01 -0.21 0.35 -0.00 0.09 0.30 -0.02 0.06 0.35 0.08 -0.09 -0.23 -0.03 0.43 0.37 -0.05 -0.14 0.02 0.01 0.02 0.01 -0.04 0.02 -0.00 0.05 -0.00 -0.05 0.04 -0.02 -0.00 -0.02 -0.01 0.02 -0.06 0.02 0.01 -0.02 0.03 0.02 -0.01 0.03 -0.01 -0.02 -0.06 -0.04 0.02 0.00 0.05 -0.00 -0.04 -0.02 0.03 0.01 -0.00 0.03 0.07 0.02 -0.05 -0.04 0.03 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.10 0.01 -0.00 0.08 -0.05 -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 -0.02 0.02 -0.00 0.01 0.02 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.04 0.16 -0.27 -0.19 0.12 -0.27 0.12 0.18 0.47 0.29 -0.20 -0.02 -0.40 0.04 0.32 0.15 -0.27 -0.06 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 -0.01 -0.03 -0.10 -0.00 0.00 0.00 -0.00 0.08 -0.06 0.04 0.04 -0.08 0.03 -0.02 0.06 -0.02 -0.07 0.02 -0.03 0.01 -0.06 0.04 -0.05 0.05 -0.02 -0.04 0.07 -0.02 -0.02 0.04 -0.02 0.04 -0.02 0.02 0.03 -0.03 0.01 -0.09 0.09 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 -0.04 0.04 0.40 0.02 0.08 -0.15 0.08 -0.07 0.08 -0.02 -0.20 -0.10 -0.06 0.14 -0.07 0.04 -0.05 0.17 0.03 0.11 0.14 -0.01 -0.14 -0.05 -0.08 0.08 0.02 -0.05 0.07 0.00 -0.13 -0.00 -0.02 0.03 0.00 -0.03 -0.09 0.01 0.31 -0.23 0.12 0.02 0.11 0.07 -0.11 0.27 -0.10 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.13 -0.27 -0.10 0.21 0.18 -0.14 0.09 -0.06 -0.06 0.02 -0.03 0.05 0.06 0.01 0.08 -0.04 -0.06 0.02 0.00 0.11 0.00 0.03 -0.00 -0.04 -0.05 -0.01 -0.01 -0.00 -0.00 0.05 -0.02 0.02 0.03 0.10 0.01 -0.01 -0.08 -0.00 -0.03 -0.03 -0.02 0.00 0.07 0.01 -0.04 -0.07 -0.01 -0.06 -0.12 -0.00 -0.00 -0.05 -0.01 0.01 0.05 0.00 0.05 0.05 0.01 -0.06 0.03 -0.02 0.01 -0.00 0.00 0.01 -0.00 0.00 0.04 -0.00 0.01 -0.32 -0.05 -0.13 0.39 -0.10 0.10 -0.14 0.04 0.24 0.12 0.07 -0.22 0.17 -0.06 0.11 -0.16 -0.04 -0.12 -0.07 0.03 0.14 -0.00 0.09 0.01 0.09 0.06 -0.14 -0.04 -0.11 -0.05 -0.12 0.26 -0.05 -0.09 -0.07 0.02 0.24 -0.15 0.08 0.05 -0.00 0.07 -0.04 0.15 -0.08 0.00 0.00 -0.01 -0.01 0.02 0.03 -0.00 0.02 0.05 0.01 -0.00 -0.03 0.03 -0.01 -0.04 0.00 0.01 0.00 -0.04 -0.07 -0.10 -0.06 0.08 0.12 -0.05 -0.00 -0.09 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.06 -0.01 0.03 0.01 0.01 0.00 -0.02 0.00 -0.01 -0.15 0.02 0.02 0.03 0.01 -0.00 -0.03 -0.00 -0.03 -0.02 -0.01 -0.00 0.03 0.01 -0.05 0.00 -0.01 0.02 0.02 0.01 -0.00 -0.02 -0.00 0.01 -0.03 0.00 0.03 0.00 0.01 0.10 0.16 -0.02 0.00 0.02 -0.00 0.00 0.02 -0.01 -0.09 -0.08 -0.00 -0.02 -0.01 -0.06 0.12 -0.03 0.04 -0.01 0.01 0.07 0.01 0.02 -0.06 0.04 -0.02 0.04 -0.04 -0.01 -0.04 -0.02 0.01 0.05 -0.00 0.03 0.00 0.03 0.02 -0.05 -0.01 -0.09 -0.02 -0.03 0.08 -0.01 -0.04 -0.07 0.01 -0.14 -0.06 -0.01 -0.27 0.34 -0.26 -0.05 -0.16 0.29 -0.01 -0.05 0.03 0.04 -0.02 0.08 -0.04 -0.04 -0.09 0.08 -0.05 -0.02 -0.09 -0.00 0.05 -0.00 -0.06 0.00 0.23 0.08 -0.08 0.15 -0.01 -0.37 -0.02 0.21 0.37 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.10 -0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 -0.00 -0.01 -0.10 0.02 -0.01 -0.10 0.02 -0.02 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.01 -0.00 -0.04 0.05 -0.04 -0.01 -0.03 0.05 0.03 0.22 -0.13 -0.18 0.09 -0.39 0.19 0.18 0.38 -0.37 0.23 0.12 0.41 0.01 -0.21 -0.00 0.25 -0.02 0.04 0.01 -0.01 0.02 -0.00 -0.06 -0.00 0.03 0.06 -0.02 0.02 -0.01 0.04 0.04 0.01 0.03 -0.02 -0.02 0.00 -0.00 0.03 -0.08 -0.09 -0.02 -0.08 0.06 -0.03 -0.03 0.01 0.06 0.08 -0.07 0.03 -0.10 -0.03 -0.05 0.00 0.06 -0.01 0.26 0.04 0.09 0.01 -0.06 -0.01 0.01 0.16 -0.01 -0.03 -0.22 0.01 -0.00 0.04 0.01 -0.07 0.07 -0.02 -0.01 -0.06 0.00 0.01 0.09 0.00 0.01 0.00 -0.03 0.01 -0.02 -0.03 -0.02 -0.02 -0.00 -0.43 0.04 0.16 -0.34 0.06 -0.07 -0.06 -0.03 -0.13 0.02 -0.04 0.11 -0.03 0.05 -0.12 0.05 0.02 0.11 0.04 -0.02 -0.11 -0.00 -0.08 -0.00 -0.06 -0.05 0.12 0.04 -0.05 0.06 0.11 -0.22 0.04 0.08 -0.07 -0.01 0.28 -0.22 0.12 -0.05 0.10 -0.05 -0.01 -0.04 0.07 -0.02 -0.04 -0.06 -0.01 0.02 0.11 -0.06 -0.01 0.00 -0.02 0.01 0.06 0.04 0.02 0.02 0.09 -0.02 -0.05 0.06 0.01 -0.03 0.04 0.01 -0.10 -0.01 0.04 0.06 0.00 -0.00 0.01 -0.01 -0.01 0.00 0.03 -0.00 -0.01 -0.02 -0.01 -0.04 0.01 0.01 0.00 0.01 -0.01 0.01 -0.10 0.08 0.29 -0.01 0.01 -0.00 0.02 0.00 0.01 -0.00 -0.01 0.00 -0.05 -0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.03 0.00 0.01 0.04 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.06 0.01 -0.16 0.05 -0.09 -0.14 0.00 0.00 0.00 0.07 -0.01 -0.03 0.06 -0.01 0.01 0.01 0.00 0.02 -0.00 0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.00 0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.04 -0.01 -0.01 0.01 0.00 -0.05 0.04 -0.02 0.01 -0.02 0.01 0.00 0.01 -0.01 -0.14 -0.15 -0.37 -0.04 0.10 0.40 -0.26 -0.06 -0.02 -0.18 0.09 0.32 0.19 0.09 0.13 0.36 -0.04 -0.23 -0.01 -0.00 0.01 -0.01 -0.00 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 -0.02 0.02 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.08 0.01 -0.05 0.04 -0.03 -0.00 -0.13 -0.01 -0.04 -0.09 -0.00 0.02 -0.03 0.01 0.00 0.10 0.01 0.01 0.06 -0.00 0.01 0.03 0.00 0.03 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.26 0.00 0.13 0.45 0.00 -0.16 -0.25 -0.04 -0.08 0.31 -0.05 0.07 0.10 0.09 -0.29 -0.08 0.04 0.30 0.11 -0.05 -0.27 0.01 -0.19 -0.02 -0.12 -0.10 0.26 -0.02 0.01 -0.04 -0.07 0.13 -0.02 -0.06 0.02 0.01 -0.03 0.01 -0.02 -0.00 -0.02 -0.05 -0.01 -0.00 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.02 0.02 0.02 -0.02 -0.05 0.01 0.01 0.05 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.12 -0.11 0.05 -0.09 -0.07 -0.02 0.03 0.00 0.01 -0.04 0.03 -0.01 0.02 -0.07 -0.00 0.02 0.03 -0.01 -0.03 0.14 -0.01 0.01 0.06 0.01 -0.09 -0.08 -0.02 0.07 -0.05 0.03 -0.01 -0.07 -0.02 -0.00 0.21 -0.02 0.02 0.01 0.00 0.06 0.00 0.01 -0.02 0.00 -0.00 -0.02 -0.00 -0.01 -0.05 -0.02 -0.00 0.14 0.02 0.13 -0.17 0.05 -0.06 0.18 0.00 -0.12 -0.38 -0.02 0.17 -0.30 -0.04 0.23 0.20 -0.01 -0.18 -0.04 0.04 0.17 -0.02 0.12 0.04 0.09 0.05 -0.17 -0.03 0.01 -0.07 -0.10 0.15 -0.04 -0.08 0.02 0.02 0.15 -0.10 0.03 0.06 -0.14 -0.15 -0.06 0.07 0.17 0.03 0.02 0.07 0.02 -0.04 -0.05 0.04 0.01 -0.04 -0.02 -0.01 0.06 0.01 0.04 0.05 0.07 -0.01 -0.04 0.08 0.05 0.02 0.05 -0.03 -0.14 0.03 0.03 0.13 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.00 0.18 0.02 0.06 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.13 0.01 -0.01 -0.11 -0.00 -0.07 0.01 0.00 0.00 -0.01 -0.00 -0.02 0.03 -0.00 0.00 -0.01 0.00 0.01 0.06 -0.00 -0.02 0.04 0.01 -0.03 -0.02 0.00 0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 0.02 0.00 -0.00 0.01 0.01 -0.02 0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.02 0.02 0.01 -0.01 -0.02 0.18 0.10 0.41 0.11 -0.21 -0.25 0.24 0.03 -0.26 -0.08 -0.04 0.33 0.05 0.20 0.29 0.40 -0.09 -0.21 -0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.07 -0.00 0.05 -0.07 -0.00 0.04 0.03 0.01 -0.02 -0.08 0.01 -0.03 0.00 0.02 0.00 0.00 -0.01 0.00 0.04 -0.02 0.04 -0.02 0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.38 -0.03 -0.16 0.29 0.04 -0.14 0.46 0.01 -0.14 0.45 0.01 -0.14 0.19 -0.00 -0.09 0.33 0.02 -0.16 -0.12 -0.05 0.02 0.09 0.03 -0.15 -0.09 0.06 -0.03 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.06 -0.04 0.02 0.01 -0.02 -0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.02 0.00 0.00 0.01 -0.16 0.13 0.47 0.01 -0.00 -0.02 0.38 -0.20 -0.35 -0.07 -0.04 -0.54 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.10 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 0.01 0.03 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.03 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.04 -0.02 0.01 0.03 -0.05 -0.03 -0.03 0.06 0.04 0.10 0.11 0.14 -0.06 0.01 0.01 0.06 0.04 0.06 0.04 0.01 0.05 -0.08 -0.01 0.02 -0.18 -0.04 0.09 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 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 0.02 -0.03 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 0.03 0.00 -0.00 -0.09 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 -0.01 -0.00 -0.01 0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.00 0.34 -0.01 -0.17 -0.38 -0.01 0.18 -0.01 0.01 0.17 0.03 0.04 -0.18 0.44 0.01 -0.16 -0.42 -0.02 0.15 0.05 -0.02 -0.13 0.00 -0.08 -0.01 -0.05 -0.04 0.12 0.00 0.01 0.01 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.15 -0.08 0.04 0.09 -0.17 -0.11 -0.08 0.14 0.11 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 0.02 -0.00 0.03 -0.01 -0.08 0.01 0.02 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.05 -0.01 0.02 -0.05 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.01 0.03 0.00 -0.01 0.01 0.00 -0.09 0.01 -0.03 0.07 -0.02 0.02 0.00 0.02 0.00 0.00 0.02 -0.00 0.02 -0.01 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 0.03 -0.00 0.07 -0.00 -0.02 -0.06 0.01 0.00 0.17 0.01 -0.01 -0.14 0.01 -0.01 0.25 0.00 -0.06 -0.21 -0.01 0.04 0.02 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 -0.01 0.04 -0.03 -0.06 -0.05 -0.01 0.03 0.00 -0.06 -0.05 0.02 -0.26 0.13 -0.06 -0.24 0.45 0.25 0.24 -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 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.09 -0.05 0.00 -0.05 0.02 0.16 -0.01 -0.05 -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 0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.04 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.04 -0.00 -0.03 0.01 -0.01 0.03 0.00 0.01 -0.00 -0.02 -0.00 0.00 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.17 0.00 -0.13 -0.33 -0.02 0.19 -0.49 -0.01 0.16 0.51 0.01 -0.18 -0.31 0.01 0.04 0.32 0.02 -0.02 -0.03 -0.00 0.04 -0.00 -0.01 -0.00 0.04 0.00 -0.04 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.01 0.01 -0.04 0.02 -0.01 -0.06 0.10 0.05 0.05 -0.10 -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 -0.02 -0.01 0.00 -0.01 0.00 0.03 -0.00 -0.01 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.01 0.03 0.04 -0.01 0.03 0.00 -0.00 -0.02 0.10 -0.00 -0.03 0.02 0.02 0.01 -0.01 -0.02 0.00 -0.02 0.00 -0.03 -0.04 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.46 -0.05 -0.25 0.39 0.05 -0.20 -0.16 -0.01 0.08 -0.05 0.01 0.03 -0.41 -0.01 0.13 -0.37 -0.01 0.14 0.01 0.06 0.08 -0.08 -0.02 0.15 0.02 -0.08 0.06 0.02 0.00 0.03 0.01 -0.02 -0.02 0.05 0.02 -0.01 0.09 -0.07 0.03 -0.00 -0.00 -0.02 0.09 -0.16 -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 -0.01 -0.04 0.02 0.01 -0.01 -0.01 -0.02 -0.04 -0.00 0.01 -0.00 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.07 -0.02 0.02 0.02 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 -0.00 0.01 -0.07 0.03 -0.02 0.02 0.00 -0.01 -0.11 0.16 -0.05 -0.04 -0.14 0.00 -0.00 0.00 -0.01 0.11 -0.05 0.03 0.01 -0.01 0.00 -0.00 -0.07 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.03 0.14 -0.03 -0.09 0.08 0.04 -0.06 0.00 0.01 0.03 0.02 -0.01 0.01 -0.07 -0.00 0.02 -0.08 -0.00 0.02 -0.00 0.01 0.02 -0.01 -0.00 0.03 -0.00 -0.02 0.02 -0.02 -0.25 0.06 0.14 -0.20 0.08 0.01 -0.25 -0.03 -0.41 0.31 -0.14 0.06 -0.07 0.04 -0.26 0.46 0.19 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 0.03 0.12 -0.05 -0.03 0.03 0.03 0.07 0.12 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.05 0.05 -0.02 -0.11 -0.03 -0.03 0.00 0.00 0.00 0.02 0.00 0.02 -0.06 0.01 -0.01 -0.02 -0.00 0.02 0.14 -0.04 0.04 0.05 0.00 -0.02 -0.02 -0.08 0.00 0.07 0.08 0.01 -0.01 0.00 -0.01 0.05 -0.01 0.02 0.03 -0.00 0.01 0.03 -0.08 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.02 -0.01 -0.06 0.06 0.01 -0.05 0.07 -0.01 -0.04 0.08 0.02 -0.04 -0.17 -0.01 0.05 -0.15 -0.00 0.05 -0.01 0.03 0.05 -0.03 -0.01 0.07 -0.01 -0.04 0.04 -0.04 0.10 -0.13 -0.08 0.14 -0.04 -0.11 0.12 0.05 -0.04 0.05 -0.01 -0.13 0.35 0.24 -0.29 0.46 0.26 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.04 0.06 0.26 -0.14 0.01 0.15 0.07 0.13 0.18 -0.00 0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.04 -0.01 0.10 -0.01 0.03 -0.00 -0.00 0.00 -0.04 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.00 -0.02 -0.08 0.07 -0.03 -0.04 -0.00 0.02 0.11 0.00 0.03 -0.11 -0.06 -0.03 0.01 0.00 0.01 -0.02 0.08 -0.01 -0.03 -0.03 -0.00 0.05 -0.05 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.07 0.18 -0.00 -0.01 -0.05 0.01 0.00 -0.11 0.01 0.06 -0.11 -0.02 0.04 0.13 0.01 -0.04 0.10 -0.00 -0.04 0.00 -0.02 -0.03 0.02 0.00 -0.04 0.00 0.03 -0.03 0.07 0.13 0.08 -0.06 0.04 -0.07 0.14 0.14 -0.02 0.11 -0.13 0.06 -0.27 0.54 0.25 -0.06 0.05 0.10 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.03 0.07 0.31 -0.20 0.06 0.24 0.08 0.14 0.16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.04 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.09 -0.01 -0.02 -0.14 -0.00 0.05 -0.05 0.02 -0.01 0.11 0.01 -0.05 0.03 0.00 0.01 -0.04 -0.02 -0.01 -0.03 0.00 -0.01 -0.00 0.02 -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 -0.19 0.04 0.18 -0.22 -0.05 0.14 0.52 -0.00 -0.21 0.40 0.03 -0.17 -0.32 -0.02 0.11 -0.37 -0.01 0.11 0.05 0.05 0.06 -0.04 0.00 0.05 0.05 -0.06 0.05 0.02 0.04 0.02 -0.02 0.01 0.00 0.03 0.02 -0.01 0.02 -0.03 0.01 -0.04 0.06 0.01 0.04 -0.06 -0.02 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.03 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.00 0.00 -0.01 0.05 -0.01 -0.03 -0.05 -0.00 0.00 0.00 -0.00 0.02 -0.03 0.01 0.05 -0.14 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 0.05 -0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.07 0.44 -0.37 -0.24 0.29 -0.18 -0.24 0.52 0.18 -0.13 0.09 -0.05 0.04 -0.07 -0.02 -0.03 0.05 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 -0.00 0.00 -0.02 -0.14 0.09 -0.06 -0.09 -0.01 -0.09 -0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.00 0.01 -0.02 0.01 -0.04 0.06 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 0.04 -0.08 -0.09 -0.02 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.04 -0.01 -0.03 0.01 0.00 -0.05 0.04 0.02 -0.02 -0.03 0.07 -0.09 -0.03 0.04 -0.02 -0.07 0.08 0.04 -0.03 0.03 -0.03 0.12 -0.32 -0.19 0.15 -0.17 -0.15 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.03 0.47 -0.29 0.28 0.26 -0.09 0.40 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.03 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.09 0.01 -0.11 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 -0.01 -0.01 -0.03 0.01 0.03 -0.04 -0.01 0.03 0.01 -0.01 -0.03 0.00 0.01 -0.02 0.08 -0.00 -0.01 0.08 0.01 -0.01 -0.43 0.15 0.33 -0.11 -0.04 0.55 -0.43 -0.21 0.30 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 0.04 -0.02 0.03 0.02 -0.01 0.03 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.07 0.06 -0.01 -0.04 -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 -0.01 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.26 0.08 0.33 -0.02 -0.02 0.42 0.08 0.21 0.31 -0.24 0.24 0.23 -0.30 -0.05 0.26 -0.37 0.05 0.09 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.10 0.04 -0.03 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.00 -0.03 -0.02 0.00 0.00 -0.01 -0.00 0.08 0.10 0.01 0.00 0.00 -0.00 0.03 -0.11 0.02 -0.07 -0.03 -0.02 -0.00 0.00 0.00 0.16 0.06 0.04 -0.02 0.02 -0.01 -0.02 0.02 0.05 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.02 0.15 -0.02 -0.06 -0.12 0.05 -0.04 0.00 0.01 0.03 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.16 -0.00 0.28 -0.13 0.17 -0.06 0.30 -0.03 -0.09 -0.44 0.26 -0.17 -0.14 -0.17 -0.32 0.19 0.11 -0.30 0.02 0.00 0.03 -0.01 0.00 0.03 -0.00 0.01 0.03 0.01 -0.01 -0.02 0.02 -0.00 -0.03 0.04 -0.01 -0.01 -0.01 -0.04 -0.06 0.04 0.02 -0.05 -0.06 0.01 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 0.01 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.03 0.03 -0.01 0.05 -0.01 0.02 0.00 -0.00 0.00 -0.03 -0.01 -0.01 -0.03 -0.04 0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.09 0.14 0.09 -0.13 0.12 -0.02 -0.05 -0.07 -0.02 0.06 -0.05 0.01 -0.02 0.02 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.21 -0.05 0.37 -0.18 0.28 -0.33 0.57 0.18 -0.10 -0.02 0.04 -0.01 0.15 -0.03 0.14 -0.10 -0.06 0.15 -0.04 -0.01 -0.05 0.01 -0.01 -0.06 0.00 -0.02 -0.04 -0.03 0.03 0.04 -0.03 -0.00 0.04 -0.06 0.01 0.01 -0.09 -0.03 0.06 0.05 0.01 -0.07 -0.10 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.01 -0.04 -0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.09 0.07 0.09 0.04 -0.10 0.09 -0.07 -0.11 -0.15 -0.06 0.14 -0.13 0.04 -0.09 0.09 0.03 0.07 0.10 -0.02 -0.03 -0.05 -0.01 -0.01 0.02 -0.01 0.04 -0.04 0.22 0.40 0.14 -0.27 0.08 0.55 -0.18 -0.33 -0.03 -0.04 0.03 -0.01 0.09 -0.01 0.08 -0.06 -0.05 0.09 -0.03 -0.01 -0.03 0.01 -0.01 -0.04 0.00 -0.01 -0.03 -0.02 0.02 0.02 -0.03 -0.01 0.02 -0.02 -0.00 0.01 -0.09 -0.04 0.05 0.05 0.00 -0.07 -0.11 0.07 -0.05 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.06 -0.05 0.01 0.05 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 0.03 0.01 -0.02 0.02 -0.01 0.02 -0.03 -0.01 -0.02 -0.03 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 0.03 -0.02 0.02 0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.00 0.11 -0.01 0.11 -0.07 -0.08 0.12 0.29 0.14 0.31 -0.13 0.09 0.37 -0.01 0.12 0.22 0.14 -0.14 -0.35 0.15 -0.02 -0.26 0.44 -0.01 -0.10 -0.10 -0.04 0.07 0.06 0.01 -0.09 -0.13 0.09 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.03 -0.01 -0.02 -0.00 -0.01 0.00 -0.03 -0.01 0.02 -0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.02 -0.00 -0.01 -0.02 -0.01 0.00 0.02 -0.02 0.01 -0.01 0.01 0.05 0.07 0.06 -0.07 0.06 -0.09 -0.18 -0.24 -0.09 0.21 -0.21 0.07 -0.22 0.23 0.07 0.18 0.26 -0.08 -0.10 -0.14 -0.02 -0.03 0.09 -0.05 0.12 -0.12 0.01 -0.03 0.03 -0.01 0.03 -0.07 0.07 0.04 -0.00 0.05 -0.04 0.02 -0.16 0.01 -0.16 0.10 0.12 -0.18 0.07 0.04 0.07 -0.03 0.02 0.09 0.01 0.03 0.05 0.02 -0.02 -0.12 0.01 -0.02 -0.07 0.14 0.00 -0.03 0.25 0.11 -0.14 -0.15 -0.01 0.19 0.30 -0.20 0.14 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.03 -0.00 0.00 -0.00 0.03 -0.02 0.03 -0.02 0.03 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.00 0.00 -0.03 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.00 0.04 0.06 0.06 -0.06 0.05 0.05 0.12 0.16 0.05 -0.14 0.15 -0.07 0.23 -0.24 -0.06 -0.19 -0.27 0.10 0.11 0.15 0.03 0.04 -0.10 0.06 -0.13 0.13 0.18 0.21 0.18 -0.20 0.13 0.19 0.07 -0.11 -0.04 0.06 -0.03 0.02 -0.10 0.00 -0.10 0.06 0.09 -0.12 0.04 0.03 0.04 -0.03 0.03 0.05 -0.01 0.01 0.02 0.02 -0.03 -0.02 0.03 0.01 -0.03 0.03 -0.01 -0.01 0.25 0.12 -0.13 -0.15 0.01 0.18 0.28 -0.20 0.13 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 0.02 0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.16 0.47 -0.09 -0.27 0.26 0.18 0.06 -0.16 -0.32 0.05 -0.05 0.37 0.12 -0.03 -0.26 -0.17 -0.41 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 -0.01 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 0.01 -0.01 0.00 -0.01 0.01 0.02 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 0.01 -0.02 -0.05 -0.07 -0.06 0.07 -0.06 0.04 0.07 0.10 0.04 -0.09 0.08 0.00 -0.06 0.06 0.00 0.04 0.07 -0.08 -0.07 -0.09 -0.02 -0.05 0.07 -0.03 0.08 -0.08 0.01 0.01 0.02 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.09 0.06 -0.03 0.24 -0.04 0.25 -0.12 -0.22 0.17 -0.00 -0.03 0.02 -0.00 0.01 -0.02 -0.03 -0.00 0.02 0.03 -0.03 0.04 0.04 0.03 0.03 -0.05 0.01 0.01 0.46 0.26 0.10 -0.09 0.48 -0.06 0.08 -0.28 -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 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 -0.04 -0.01 -0.02 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 0.02 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.08 -0.07 -0.09 -0.03 0.09 -0.08 0.11 0.20 0.27 0.09 -0.24 0.24 -0.01 -0.10 0.13 -0.00 0.08 0.12 -0.25 -0.19 -0.24 -0.05 -0.18 0.19 -0.03 0.20 -0.22 0.09 0.09 0.09 -0.09 0.07 0.07 0.05 -0.03 -0.02 0.06 -0.04 0.02 -0.08 0.01 -0.08 0.04 0.07 -0.06 0.05 -0.07 0.11 -0.05 0.06 -0.04 -0.14 -0.01 0.09 0.14 -0.15 0.10 0.18 0.13 0.10 -0.14 0.07 0.02 -0.15 -0.08 -0.05 0.02 -0.18 0.04 0.00 0.09 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.00 0.01 0.02 0.01 0.02 0.00 0.00 -0.00 -0.06 -0.05 -0.08 -0.03 0.07 -0.06 0.06 0.13 0.17 0.07 -0.15 0.15 -0.01 -0.03 0.04 -0.01 0.03 0.05 -0.01 -0.09 -0.14 -0.03 0.08 0.12 -0.15 0.12 -0.11 0.05 0.05 0.05 -0.05 0.03 0.03 0.03 -0.02 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.11 0.13 -0.23 0.15 -0.18 0.12 0.36 0.07 -0.14 -0.26 0.27 -0.17 -0.34 -0.24 -0.19 0.24 -0.13 -0.04 -0.02 -0.01 -0.01 -0.00 -0.03 0.01 0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -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 -0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.03 -0.01 0.03 -0.02 -0.02 0.02 0.04 0.04 -0.03 0.02 0.03 -0.06 0.02 0.00 0.05 0.11 0.46 0.03 -0.05 -0.01 0.67 0.08 -0.49 0.07 0.00 0.02 0.02 0.02 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.09 0.07 -0.00 0.01 -0.04 -0.09 0.01 0.07 0.06 -0.07 0.07 0.09 0.06 0.03 -0.07 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -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 0.01 -0.02 0.03 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.01 0.02 0.04 0.01 -0.03 0.03 0.01 -0.02 0.02 0.00 0.02 0.03 0.05 0.01 -0.00 0.00 0.06 -0.00 -0.03 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 0.00 -0.01 0.01 0.01 -0.01 0.11 0.35 -0.07 -0.27 0.27 0.03 -0.07 -0.21 -0.31 -0.06 0.06 -0.32 -0.16 0.06 0.40 0.06 0.49 -0.08 0.01 0.01 0.01 0.01 0.02 -0.02 -0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.04 -0.00 0.01 -0.00 0.01 -0.00 0.04 -0.00 0.01 0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.05 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.02 0.02 0.07 0.10 0.08 -0.10 0.08 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.04 0.08 -0.07 -0.04 -0.06 -0.08 -0.04 -0.07 -0.10 -0.02 0.01 0.08 -0.06 0.08 -0.08 -0.00 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.01 0.12 -0.08 0.04 -0.32 0.12 -0.20 0.12 0.29 -0.20 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.02 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.07 0.08 0.27 0.13 0.40 -0.31 -0.30 -0.01 -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 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.03 -0.00 0.03 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.03 0.01 -0.05 -0.01 0.02 -0.01 0.02 0.01 0.00 -0.02 0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.17 -0.18 -0.25 -0.09 0.23 -0.20 0.02 0.04 0.05 0.01 -0.04 0.05 0.13 -0.25 0.23 0.12 0.21 0.26 0.13 0.21 0.29 0.05 -0.03 -0.24 0.20 -0.26 0.25 0.08 0.08 0.08 -0.08 0.06 0.04 0.07 -0.01 -0.02 0.07 -0.05 0.02 -0.10 0.04 -0.06 0.04 0.08 -0.06 -0.01 0.01 -0.02 0.03 -0.03 0.04 0.06 0.03 0.01 0.02 -0.02 0.01 0.03 0.01 -0.02 -0.00 -0.01 0.00 0.01 0.02 0.08 0.04 0.10 -0.09 -0.09 0.00 -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 -0.04 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.04 0.04 0.06 0.03 -0.06 0.05 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.10 0.18 -0.26 0.21 -0.25 0.33 0.51 0.18 -0.05 0.25 -0.25 0.01 0.30 0.21 0.18 -0.15 0.22 0.01 0.00 -0.00 -0.01 -0.00 -0.01 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.01 -0.05 -0.01 0.00 -0.04 0.02 0.01 -0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.22 0.27 0.38 0.15 -0.36 0.31 0.07 0.19 0.26 0.07 -0.22 0.22 0.09 -0.20 0.19 0.08 0.17 0.22 0.05 0.08 0.12 0.02 -0.01 -0.09 0.07 -0.10 0.10 -0.08 -0.07 -0.09 0.07 -0.06 -0.02 -0.08 0.01 0.02 -0.04 0.03 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.02 -0.00 0.00 -0.02 -0.03 -0.00 0.01 -0.03 0.03 0.00 -0.03 -0.03 -0.04 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 -0.01 0.00 0.02 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.06 -0.00 -0.10 -0.09 -0.02 0.00 0.00 0.00 -0.24 0.05 -0.07 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.20 0.02 -0.00 -0.00 -0.00 0.03 0.18 -0.01 -0.07 0.06 -0.03 0.00 -0.00 0.00 0.36 0.11 0.09 0.00 -0.05 0.00 0.03 0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.12 0.03 0.03 0.18 -0.07 0.03 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.02 0.08 -0.02 -0.01 -0.04 0.03 -0.02 0.04 0.02 0.23 -0.29 0.05 0.20 0.03 0.16 0.06 -0.60 0.14 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.06 -0.06 -0.08 0.01 -0.07 0.03 -0.00 0.05 0.05 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.08 -0.00 -0.06 -0.09 -0.01 0.00 0.00 0.00 0.15 -0.11 0.05 0.02 0.02 0.01 0.00 0.00 -0.00 -0.10 -0.17 -0.01 -0.00 -0.00 0.00 0.16 0.11 0.04 0.04 0.08 0.00 -0.00 -0.00 -0.00 -0.08 0.25 -0.05 -0.01 -0.02 -0.00 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.15 -0.03 -0.02 0.10 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.09 -0.09 0.07 -0.14 0.06 -0.10 0.04 0.02 -0.62 0.45 -0.21 0.02 -0.10 -0.04 -0.05 0.19 -0.03 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.03 0.02 -0.01 -0.00 0.01 -0.00 0.02 -0.03 -0.01 0.01 -0.00 0.01 -0.02 0.04 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.22 0.13 -0.08 -0.27 0.05 -0.08 -0.00 0.00 -0.00 -0.03 0.03 -0.01 0.04 -0.02 0.01 0.01 -0.00 -0.00 -0.30 0.17 -0.10 -0.00 0.00 0.00 0.34 0.02 0.09 0.42 -0.31 0.15 -0.00 0.00 0.00 0.11 -0.14 0.04 -0.03 0.00 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.14 0.01 0.01 0.01 -0.00 0.00 -0.02 0.00 0.01 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.11 0.05 -0.15 0.17 -0.25 0.08 -0.17 0.03 0.03 0.20 -0.11 0.05 0.06 -0.03 0.01 0.01 -0.09 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.01 -0.04 -0.00 -0.01 0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.02 -0.00 -0.00 0.00 -0.02 -0.00 -0.06 -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 0.01 -0.00 -0.00 -0.00 -0.00 -0.03 0.14 -0.08 -0.05 -0.18 -0.14 0.13 0.55 0.44 0.11 -0.53 0.29 0.01 -0.05 0.03 -0.14 0.00 -0.05 0.01 0.03 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -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 -0.01 0.05 -0.02 -0.03 -0.10 -0.09 0.08 -0.36 0.19 0.12 0.48 0.38 0.03 0.13 0.10 0.05 -0.23 0.13 -0.06 0.31 -0.17 0.25 -0.01 0.08 -0.05 -0.26 -0.21 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 -0.01 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 -0.01 0.01 0.01 0.04 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 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 -0.03 0.01 0.02 0.07 0.06 -0.05 0.25 -0.13 -0.09 -0.36 -0.28 0.00 0.02 0.02 -0.02 0.08 -0.05 -0.08 0.42 -0.24 0.42 -0.01 0.13 -0.08 -0.38 -0.31 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.08 -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 -0.01 0.04 -0.02 0.01 0.03 0.02 0.09 -0.38 0.22 -0.03 -0.10 -0.09 0.11 0.43 0.37 -0.12 0.52 -0.31 0.03 -0.14 0.08 -0.01 0.01 -0.00 -0.02 -0.10 -0.08 0.01 -0.00 -0.01 -0.01 -0.01 -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 0.01 -0.01 0.01 0.01 0.00 0.02 -0.04 0.02 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.04 -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 -0.01 0.02 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.28 0.53 -0.13 0.38 0.09 0.25 -0.40 -0.37 0.33 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -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 -0.02 0.01 0.00 -0.00 0.00 0.02 -0.02 0.03 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.08 0.04 0.04 0.12 0.10 0.01 -0.03 0.01 0.00 0.01 0.01 -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 -0.23 0.06 0.16 0.15 0.13 0.05 -0.08 0.04 -0.35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.21 -0.10 -0.13 -0.22 -0.23 0.00 -0.23 0.58 -0.29 0.08 0.09 0.01 0.08 -0.19 0.08 -0.03 -0.01 -0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.02 0.03 -0.02 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.06 -0.03 -0.02 -0.05 -0.04 -0.00 0.02 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.39 -0.10 -0.26 -0.25 -0.21 -0.09 0.13 -0.07 0.59 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.13 -0.06 -0.08 -0.14 -0.14 0.00 -0.14 0.36 -0.18 0.05 0.05 0.00 0.05 -0.11 0.04 -0.02 -0.00 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 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 0.04 -0.03 -0.00 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.03 -0.10 -0.08 -0.01 0.03 -0.02 0.01 0.03 0.02 0.01 0.03 0.03 -0.01 0.05 -0.03 0.00 -0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.08 -0.04 -0.05 -0.08 -0.08 -0.00 -0.10 0.24 -0.12 -0.26 -0.29 -0.01 -0.30 0.67 -0.27 0.09 0.03 0.30 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.03 -0.06 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.05 -0.30 0.15 0.20 0.64 0.55 0.04 -0.19 0.11 0.01 0.03 0.02 -0.00 -0.02 -0.02 0.02 -0.10 0.06 -0.01 0.03 -0.02 -0.02 -0.00 -0.01 0.00 0.02 0.02 0.07 -0.02 -0.05 -0.05 -0.04 -0.02 0.03 -0.02 0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 0.02 -0.00 0.02 -0.04 0.02 -0.05 -0.06 -0.00 -0.06 0.13 -0.05 0.02 0.01 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.00 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.04 -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 0.05 -0.28 0.14 0.02 0.07 0.06 -0.13 0.54 -0.32 0.10 0.38 0.32 0.05 0.19 0.16 -0.06 0.23 -0.14 0.03 -0.15 0.09 0.01 0.01 0.00 -0.03 -0.14 -0.12 0.02 -0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.00 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 0.02 -0.04 0.01 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -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 -0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.45 -0.42 0.36 0.55 0.11 0.37 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 0.13 -0.03 -0.06 -0.02 -0.04 0.07 0.06 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -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 0.02 -0.10 0.05 -0.01 -0.03 -0.02 -0.02 0.07 -0.04 0.02 0.06 0.05 0.04 0.15 0.13 -0.04 0.18 -0.11 -0.11 0.58 -0.34 -0.05 -0.02 -0.02 0.10 0.48 0.41 -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 0.01 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -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 -0.08 -0.00 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.06 0.05 0.01 -0.05 0.03 0.04 -0.28 0.15 0.81 -0.02 0.24 0.05 0.32 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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.07 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.13 -0.13 0.12 -0.36 -0.07 -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 0.00 -0.00 0.00 0.00 0.00 0.00 -0.25 0.45 -0.11 0.19 0.03 0.14 0.41 0.37 -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 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 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 -0.09 0.51 -0.28 0.07 0.20 0.18 -0.03 0.12 -0.07 0.02 0.08 0.07 0.01 0.03 0.02 -0.01 0.04 -0.02 -0.01 0.03 -0.02 -0.01 -0.00 -0.00 0.00 0.02 0.02 0.45 -0.11 -0.27 -0.05 -0.04 -0.00 -0.12 0.07 -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 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -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 -0.10 0.56 -0.30 0.07 0.20 0.18 -0.03 0.12 -0.07 0.02 0.09 0.07 0.01 0.03 0.02 -0.01 0.04 -0.02 -0.00 0.03 -0.02 -0.01 -0.00 -0.00 0.00 0.02 0.02 -0.43 0.11 0.27 0.09 0.07 0.02 0.10 -0.06 0.41 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.04 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.32 0.30 -0.27 0.27 0.05 0.19 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.25 0.48 -0.11 -0.44 -0.11 -0.30 0.11 0.08 -0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -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 -0.01 -0.00 0.00 0.26 0.24 -0.22 0.39 0.08 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 0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.13 0.03 0.52 0.13 0.37 0.22 0.21 -0.19 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.02 -0.08 0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -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 -0.09 0.03 0.06 0.19 0.18 0.00 -0.05 0.11 -0.06 0.53 0.56 0.05 -0.19 0.39 -0.16 -0.08 -0.04 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.00 0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.24 0.09 0.15 0.57 0.54 0.00 -0.16 0.37 -0.19 -0.18 -0.19 -0.02 0.07 -0.14 0.06 0.02 0.01 0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 -0.04 -0.02 -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 -0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.27 -0.08 -0.19 0.66 0.58 0.23 0.04 -0.04 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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -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 -0.05 -0.02 -0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 0.05 0.07 -0.03 -0.04 0.00 -0.01 0.02 -0.01 0.26 0.29 0.01 0.05 -0.14 0.05 0.26 0.09 0.85 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 0.03 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.71 -0.31 -0.44 0.28 0.29 0.00 0.03 -0.12 0.06 0.04 0.05 0.00 0.01 -0.02 0.01 0.04 0.01 0.12 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.58 0.81 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 41 42 43 44 45 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 316.15691 0.99895 -0.04567 -0.00394 0.04569 0.99894 0.00515 0.0037 -0.00532 0.99998 asymmetric 1 0.01488 0.01147 0.00717 0.31002 0.23896 0.14930 988781.2 33.43 43.09 46.42 56.77 74.39 104.00 108.55 119.35 127.46 165.06 176.33 193.38 202.49 258.60 265.13 285.04 299.02 317.96 336.88 360.12 365.94 382.63 403.68 448.64 477.20 512.99 537.81 552.23 560.68 599.97 645.07 672.66 682.07 724.94 752.06 769.70 807.73 869.55 919.28 930.47 1003.25 1022.29 1055.64 1074.77 1136.04 1154.81 1162.47 1199.51 1301.62 1313.80 1345.99 1351.70 1419.02 1440.67 1452.45 1494.19 1514.21 1524.82 1525.35 1572.48 1586.63 1613.03 1616.78 1632.22 1634.48 1683.59 1686.64 1729.91 1731.29 1776.94 1835.15 1837.48 1852.97 1866.42 1893.07 1907.56 1918.46 1952.70 1968.47 1987.65 2002.28 2008.29 2019.28 2023.47 2024.94 2083.36 2091.72 2108.57 2116.25 2117.76 2120.31 2122.20 2124.96 2132.00 2133.63 2137.17 2137.93 2144.84 2150.62 2152.10 2158.54 2163.48 2242.78 2269.21 2349.65 4315.02 4329.14 4333.25 4347.16 4348.64 4360.60 4360.79 4365.38 4366.24 4384.40 4395.11 4418.94 4423.53 4435.39 4437.54 4440.37 4449.72 4474.76 4482.04 4483.00 4502.23 4542.52 4544.82 5204.92 0.376607 0.400837 0.401781 0.320944 -1352.655453 -1352.631223 -1352.630279 -1352.711116 251.529 87.875 170.136 0.000 0.000 0.000 0.889 2.981 43.149 0.889 2.981 34.629 249.752 81.914 92.358 1 0.593 1.985 6.337 2 0.594 1.984 5.833 3 0.594 1.983 5.685 4 0.594 1.981 5.286 5 0.596 1.977 4.751 6 0.598 1.967 4.090 7 0.599 1.965 4.006 8 0.600 1.961 3.820 9 0.601 1.957 3.691 10 0.608 1.937 3.187 11 0.610 1.930 3.060 12 0.613 1.919 2.882 13 0.615 1.913 2.794 14 0.629 1.867 2.331 15 0.631 1.861 2.285 16 0.637 1.843 2.151 17 0.641 1.829 2.063 18 0.648 1.809 1.951 19 0.654 1.789 1.847 20 0.663 1.762 1.728 21 0.665 1.755 1.700 22 0.672 1.736 1.622 23 0.680 1.710 1.530 24 0.700 1.651 1.353 25 0.714 1.612 1.252 26 0.732 1.562 1.137 27 0.745 1.526 1.064 28 0.753 1.505 1.024 29 0.758 1.492 1.001 30 0.780 1.433 0.902 31 0.807 1.365 0.801 32 0.825 1.322 0.745 33 0.831 1.308 0.726 34 0.859 1.241 0.649 35 0.878 1.200 0.604 36 0.890 1.173 0.576 37 0.917 1.115 0.521 38 0.963 1.023 0.442 0.400910e+26 25.603047 58.953194 0.219873e+11 10.342171 23.813729 0.100000e+01 0.000000 0.000000 0.220957e+09 8.344308 19.213479 0.825216e+07 6.916568 15.925986 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0899 -1.6017 2.1266 5.7441 -112.6259 -132.6783 -138.7109 11.7804 5.5110 2.7524 15.3792 -4.6732 -10.7059 11.7804 5.5110 2.7524 -71.9837 14.9746 11.7732 63.6181 27.4305 -18.0158 6.4287 8.7946 22.1272 4.6874 -5085.7070 -3890.4407 -667.3630 179.3142 137.1901 99.6420 24.2017 17.3438 20.4798 -1511.5191 -1045.9741 -757.7188 4.1086 40.2823 32.4671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1353.0320604 7.934E-10 1.097E-5 0.3766069 0.4008369 -1352.6312234 -1352.6302793 -1352.7111162 -6.6120393,14.3797254,-7.7676861,4.4654933,1.148746,4.9083034 C01 [X(C13H24N4O3S1)] 1.0781615 -1.7895095 -0.8616659 3.8614755 0.9313755 0.1266784 0.1898383 3.4186184 0.1285514 -0.2060755 -0.1231546 2.758083 -2.6803502 -1.3316617 0.0843366 -1.0663381 -1.5899467 -0.0753085 0.1377181 -0.0262882 -0.5593613 -1.2040527 0.0880191 -0.2241446 0.2978837 -1.1780309 0.2130751 -0.3482211 0.3167741 -0.9528907 -0.9136956 -0.1711883 -0.0458202 -0.0326351 -0.8835416 -0.1401245 0.2550598 -0.1108398 -1.4931729 -1.2248623 1.0323533 0.3446434 0.0281213 -1.47858 -0.2318911 0.1371648 -0.446412 -0.5040336 -0.7767341 -0.3147001 -0.0157299 0.3560259 -1.9555914 -0.4179888 0.1403378 -0.3856031 -0.4139003 -0.7868338 -0.049573 -0.0654299 -0.0873637 -1.2991334 -0.1143196 -0.0780166 -0.1110891 -0.8669721 -0.8414387 0.6417705 0.033881 0.8327107 -1.9107612 -0.3883207 0.2719921 -0.7385768 -0.8195026 0.243031 -0.0168637 -0.0059127 -0.000049 0.0403233 0.0161766 -0.0595371 0.1684025 0.2152005 0.2120039 0.0866382 0.0297766 0.0738274 0.0161556 -0.0045706 0.0845429 -0.1392426 0.0682881 -1.3704503 -0.5500053 0.0687951 -0.4746922 -0.3877473 0.0370093 0.078342 0.0014067 -0.1962641 0.2412075 0.0146199 -0.0003003 0.0327056 0.104467 0.0145771 -0.0298475 0.1055458 0.169966 1.1890624 -0.091451 -0.2126909 0.509334 1.3650119 0.2267102 -0.0517192 0.3664561 0.1737463 2.2949763 0.649437 -0.1272766 0.6339789 1.918353 0.2644283 -0.0263961 0.3781058 0.3477384 0.142202 0.0323514 -0.0003974 0.0379356 -0.0038033 0.0509674 0.0038732 0.0246468 0.0742366 1.0303608 -0.7601356 -0.2641525 -0.9732123 2.822813 0.6995018 -0.3935594 0.8454227 0.6165184 -0.2732057 0.0593403 0.070968 0.1363093 0.0716382 -0.0069847 0.1380699 -0.0023807 0.0348819 0.8969044 -0.4690936 0.0009537 -0.1572196 0.3469866 -0.0176707 -0.0414844 0.1631981 0.4256442 0.294548 0.048391 -0.0407188 -0.0034522 0.0655044 0.1151827 0.039935 0.3303938 0.5852608 0.3613374 -0.2500788 0.0416782 -0.1450588 0.3782353 -0.1670588 -0.0266842 -0.3618451 0.1912295 -0.0363969 0.1490958 -0.0339678 0.0400001 0.0931761 -0.0023363 -0.1030185 -0.0491675 -0.0646995 -0.1256272 0.0354961 0.1369953 0.0063132 0.0130922 0.023047 0.0970195 0.0030222 0.0077804 -0.009638 -0.0383824 -0.1350427 -0.0124531 -0.066251 -0.0796823 -0.0892784 -0.0797604 -0.0504927 -0.1270279 0.0008136 0.1337764 0.0049129 0.022411 0.0126022 0.1215416 -0.0024435 -0.0237997 -0.0708287 -0.0513465 -0.142793 -0.0622523 -0.0165534 -0.0613323 -0.1216671 -0.0513193 -0.073989 -0.0717421 -0.0703182 -0.165049 -0.0436902 -0.0230838 -0.0420488 -0.1372828 -0.0611097 -0.1014067 -0.1661073 0.0265792 0.1578501 -0.0119238 0.0114091 0.0360239 0.1352114 0.0055603 -0.0412908 -0.1478272 -0.0298497 0.1426323 0.0099968 0.0702755 0.0184838 0.1051375 0.047087 -0.0212874 0.0727122 0.0800817 0.0113852 0.085837 -0.2421676 -0.0273743 0.0148714 -0.0485213 0.0324878 -0.0624015 -0.04952 -0.1479348 -0.0854476 0.0394425 -0.0600306 -0.1262629 -0.0048333 -0.0715252 -0.0154704 0.0369728 -0.0021934 0.0407348 -0.0182345 0.0942302 -0.0537141 0.1019039 0.0560639 0.0045352 -0.0476789 -0.0024959 -0.1231952 -0.0630853 -0.0482281 -0.0431414 -0.062447 0.092946 -0.0104248 -0.0053426 0.0182668 -0.0212334 0.1153579 -0.0404412 0.0479345 -0.0412957 -0.0872376 0.1373196 0.1258417 0.0676432 0.0367411 0.2880385 -0.0051212 0.0538122 0.0564402 0.3702903 -0.0443016 0.0456761 0.0328629 -0.0844787 -0.0165446 0.1345395 0.0256143 0.08613 -0.0072764 0.0059058 0.0395514 -0.0330094 0.0609338 -0.1075739 -0.1500623 -0.0122448 -0.1300965 -0.0273097 0.0814017 0.0712357 -0.0324026 0.0842792 0.0501655 0.0692403 -0.028152 0.0077906 0.023794 0.0675639 -0.095573 0.0098519 -0.1093214 -0.0513196 -0.05116 -0.0034011 -0.0335562 0.0351872 -0.1087348 0.0539482 0.1302558 0.0025825 0.0907411 -0.0414813 -0.0078163 -0.0770802 -0.0369185 0.0196639 -0.0638535 -0.0336833 -0.0639676 -0.0894296 0.0278244 -0.0297185 0.0068292 0.1166525 -0.1034482 0.1336337 0.0254384 0.0263654 0.0182893 0.0536949 0.1218184 0.0298041 0.0277559 0.1062922 0.051784 -0.0230379 0.0280104 0.0933663 -0.0587073 -0.0276003 -0.00399 -0.0344595 -0.2043619 0.1345722 0.0348763 0.0766727 0.0700355 -0.0015317 0.0386857 0.0317384 0.062713 0.0888671 0.0074552 -0.004264 -0.0040286 -0.059935 -0.1240252 -0.0174257 -0.0902218 -0.025496 0.0245914 -0.1204176 0.0549018 -0.0700378 -0.0825929 0.1219345 0.0135834 0.1046161 -0.0131783 311.8138938|-8.8553207|339.7520018|-9.1740416|19.6823796|232.8292651 -0.000042054 0.000013225 0.000038691 0.000045236 0.000018477 -0.000021482 0.000002874 -0.000001450 -0.000008042 -0.000004863 -0.000003281 -0.000002776 0.000014559 0.000009570 -0.000007923 0.000007276 0.000046988 -0.000012592 -0.000006769 -0.000013064 -0.000001069 -0.000002502 0.000004335 -0.000029709 0.000000515 -0.000006519 -0.000006976 0.000003512 -0.000001911 0.000006191 -0.000000396 0.000005490 0.000002781 0.000000703 0.000001082 0.000001467 -0.000015810 0.000006249 -0.000017948 -0.000001938 -0.000046524 -0.000001872 0.000002622 -0.000000039 0.000006555 -0.000008575 -0.000022468 0.000032292 0.000001439 -0.000004025 0.000007636 -0.000001463 0.000000490 -0.000001195 -0.000002462 -0.000009478 0.000007446 0.000012898 0.000002275 0.000003558 -0.000000730 -0.000001018 -0.000007979 -0.000002032 0.000001359 -0.000000853 -0.000001770 -0.000003969 0.000005122 -0.000000567 0.000001972 0.000000626 -0.000000422 0.000000214 0.000000699 0.000000024 0.000000070 0.000005721 0.000000083 -0.000000585 0.000005084 0.000000112 0.000004138 0.000003221 0.000000164 0.000002695 0.000005889 -0.000000079 0.000002757 0.000003292 -0.000000881 0.000000411 -0.000004400 -0.000001433 -0.000001073 -0.000003256 -0.000005844 -0.000000247 -0.000003139 -0.000000050 -0.000001522 -0.000002713 0.000002739 -0.000000692 -0.000006550 0.000002622 0.000002020 -0.000008711 0.000005339 0.000000868 0.000002326 -0.000006739 0.000000700 0.000002802 -0.000000841 -0.000004994 0.000008176 0.000001862 0.000002749 0.000003688 0.000004421 -0.000002902 0.000007941 -0.000002182 0.000003094 0.000000891 0.000001158 -0.000001270 -0.000004125 0.000000937 -0.000000977 -0.000003198 -0.000000695 -0.000003218 -0.000005589 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0946,-.5734,.1455;-.5047,-.6309,-.3926;-2.8424,.3141,-.728;-2.07,-.3578,1.5824;2.0953,2.4593,.1005;-.123,1.5798,.176;-2.5255,-2.1292,-.1642;.3129,3.775,.7565;2.1707,-1.2226,-.8898;2.2866,-2.1831,.3079;1.7117,.156,-.4876;2.6597,-3.6085,-.1056;2.5552,1.265,-.2966;.3724,.4266,-.2137;2.7608,-4.5645,1.0847;.7722,2.5748,.3288;4.0358,1.1605,-.5358;-1.099,4.0964,.9481;-2.6606,-2.4936,-1.5889;-1.8547,-3.1588,.6548;-1.8562,4.3522,-.3552;3.1333,-1.1627,-1.4026;1.4612,-1.6404,-1.6115;1.3328,-2.1967,.8476;3.0346,-1.7946,1.0096;1.912,-3.9841,-.8156;3.6144,-3.5913,-.6459;1.8094,-4.6241,1.6243;3.026,-5.577,.7644;3.5237,-4.2296,1.7959;4.4681,.3279,.026;4.5299,2.0848,-.237;4.2438,.9795,-1.5954;.9865,4.5269,.7652;-1.5693,3.2796,1.4997;-1.1337,4.9824,1.5858;-3.221,-1.7286,-2.1221;-3.223,-3.4269,-1.6277;-1.6831,-2.6389,-2.0602;-2.4541,-4.0669,.5831;-.8425,-3.361,.2908;-1.8197,-2.8485,1.6971;-2.8954,4.6183,-.1378;-1.8598,3.4595,-.9851;-1.4014,5.1747,-.9158; Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H24N4O3S)] 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 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0946,-.5734,.1455;-.5047,-.6309,-.3926;-2.8424,.3141,-.728;-2.07,-.3578,1.5824;2.0953,2.4593,.1005;-.123,1.5798,.176;-2.5255,-2.1292,-.1642;.3129,3.775,.7565;2.1707,-1.2226,-.8898;2.2866,-2.1831,.3079;1.7117,.156,-.4876;2.6597,-3.6085,-.1056;2.5552,1.265,-.2966;.3724,.4266,-.2137;2.7608,-4.5645,1.0847;.7722,2.5748,.3288;4.0358,1.1605,-.5358;-1.099,4.0964,.9481;-2.6606,-2.4936,-1.5889;-1.8547,-3.1588,.6548;-1.8562,4.3522,-.3552;3.1333,-1.1627,-1.4026;1.4612,-1.6404,-1.6115;1.3328,-2.1967,.8476;3.0346,-1.7946,1.0096;1.912,-3.9841,-.8156;3.6144,-3.5913,-.6459;1.8094,-4.6241,1.6243;3.026,-5.577,.7644;3.5237,-4.2296,1.7959;4.4681,.3279,.026;4.5299,2.0848,-.237;4.2438,.9795,-1.5954;.9865,4.5269,.7652;-1.5693,3.2796,1.4997;-1.1337,4.9824,1.5858;-3.221,-1.7286,-2.1221;-3.223,-3.4269,-1.6277;-1.6831,-2.6389,-2.0602;-2.4541,-4.0669,.5831;-.8425,-3.361,.2908;-1.8197,-2.8485,1.6971;-2.8954,4.6183,-.1378;-1.8598,3.4595,-.9851;-1.4014,5.1747,-.9158; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/ #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 bupirimate CONF41 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 41 42 43 44 45 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 635 A 614 A 614 962 635 85 85 2049.7804370780 45 45 45 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 -0.0483352437 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.679505 0.000000 1.452582 2.543701 0.000000 1.453160 2.534811 2.527059 0.000000 5.172516 4.068477 5.446938 5.242275 0.000000 2.919681 2.314327 3.132784 3.085893 2.387486 0.000000 1.643773 2.526002 2.527446 2.529050 6.517376 4.432182 0.000000 5.007831 4.626126 4.912981 4.841499 2.310521 2.312156 6.615426 0.000000 4.436869 2.784732 5.245767 4.984245 3.813475 3.774901 4.837594 5.580109 0.000000 4.670353 3.269735 5.797887 4.892416 4.651001 4.470211 4.835471 6.292567 1.539714 0.000000 3.926948 2.353835 4.563168 4.341664 2.408017 2.415328 4.824967 4.074600 1.507537 2.536663 0.000000 5.646071 4.354509 6.785804 5.982175 6.097499 5.894144 5.392398 7.795354 2.558703 1.530340 3.900745 0.000000 5.019522 3.600865 5.497619 5.249360 1.340002 2.737690 6.111543 3.526651 2.586035 3.510976 1.406364 4.878346 0.000000 2.686064 1.385429 3.257542 3.131490 2.683166 1.314208 3.864173 3.486699 2.531925 3.278253 1.393609 4.639567 2.339763 0.000000 6.354978 5.321553 7.647391 6.425004 7.123542 6.847903 5.952797 8.697548 3.926260 2.549334 5.084808 1.530024 5.994376 5.683428 0.000000 4.261873 3.525244 4.392366 4.271933 1.347599 1.347137 5.765881 1.354434 4.226174 4.993145 2.720298 6.479547 2.299057 2.251465 7.449487 0.000000 6.407201 4.883168 6.932691 6.638674 2.420149 4.240003 7.349172 4.729230 3.046801 3.866720 2.532335 4.982204 1.503427 3.750070 6.084975 3.660389 0.000000 4.841764 4.949547 4.489363 4.602701 3.688095 2.807507 6.483062 1.460607 6.508447 7.162715 5.048617 8.637351 4.787394 4.120963 9.483019 2.490031 6.098123 0.000000 2.648711 3.090107 2.942363 3.868810 7.071356 5.113401 1.476727 7.323813 5.044316 5.307403 5.229707 5.634566 6.557520 4.429128 6.389713 6.414861 7.700824 7.232088 0.000000 2.645972 3.051250 3.866389 2.958482 6.890109 5.067800 1.476788 7.265486 4.726412 4.268821 5.001254 4.600065 6.318425 4.309227 4.843994 6.315184 7.400840 7.300380 2.475100 0.000000 4.956763 5.163266 4.173452 5.097449 4.405126 3.312494 6.518654 2.504786 6.897767 7.766132 5.509623 9.155791 5.384657 4.516297 10.143833 3.245870 6.703323 1.528851 7.002440 7.578640 0.000000 5.484068 3.812858 6.192336 6.052441 4.056576 4.540560 5.872787 6.082583 1.092322 2.164216 2.144046 2.808598 2.729674 3.400308 4.230485 4.747781 2.638771 7.148173 5.947710 5.753081 7.510424 0.000000 4.107229 2.523781 4.808486 4.931034 4.487792 4.009257 4.269352 6.021004 1.094797 2.158630 2.133647 2.752709 3.371436 2.722409 4.184330 4.691156 3.953505 6.783548 4.209260 4.293879 6.963783 1.751473 0.000000 3.856811 2.714056 5.120435 3.937076 4.776858 4.102724 3.989308 6.058932 2.160933 1.095959 2.731582 2.159239 3.845361 2.988418 2.775184 4.832277 4.526706 6.747406 4.687363 3.335128 7.382754 3.061715 2.524437 0.000000 5.342925 3.980817 6.481131 5.333809 4.450179 4.695901 5.692525 6.204222 2.163657 1.096784 2.792184 2.162102 3.361052 3.676650 2.784411 4.967210 3.481805 7.196821 6.298905 5.088529 7.972805 2.495450 3.060906 1.756221 0.000000 5.348808 4.154946 6.409915 5.895515 6.510822 6.006800 4.853523 8.076719 2.774661 2.155483 4.157882 1.097325 5.313766 4.710329 2.160647 6.754872 5.572793 8.801812 4.871181 4.126958 9.160017 3.129926 2.515923 2.509242 3.063604 0.000000 6.505907 5.078881 7.546472 6.908918 6.282852 6.432997 6.329964 8.193242 2.784747 2.157717 4.205595 1.097140 4.982674 5.180823 2.161173 6.859184 4.771693 9.157368 6.439722 5.638332 9.649398 2.588788 3.061803 3.062832 2.510933 1.755382 0.000000 5.816875 5.036728 7.180430 5.766533 7.251122 6.657326 5.311757 8.575458 4.245261 2.814099 5.226767 2.178812 6.239197 5.563557 1.095457 7.387722 6.563927 9.217576 5.902912 4.063600 9.895937 4.784984 4.415231 2.592812 3.144143 2.524531 3.078773 0.000000 7.186034 6.186108 8.448087 7.340174 8.117173 7.840996 6.600667 9.737602 4.735926 3.503319 6.013425 2.183097 6.939696 6.636353 1.094566 8.468785 6.935687 10.517771 6.883491 5.448051 11.121053 4.918600 4.856951 3.781504 3.790344 2.504877 2.505612 1.768495 0.000000 6.903376 5.828204 8.218421 6.806312 7.046741 7.047794 6.696744 8.687025 4.252802 2.816510 5.266038 2.178985 5.958794 5.970751 1.095331 7.484859 5.895160 9.560914 7.260541 5.601434 10.354632 4.448402 4.750568 3.135600 2.605202 3.078534 2.525446 1.767444 1.768284 0.000000 6.625397 5.081652 7.349284 6.755655 3.190366 4.761055 7.415123 5.448115 2.919094 3.338261 2.809123 4.333977 2.154400 4.103957 5.288767 4.335849 1.093522 6.785584 7.835004 7.247847 7.505784 2.458572 3.949288 4.108426 2.743567 5.082894 4.066977 5.843482 6.123116 4.979542 0.000000 7.148200 5.722450 7.597844 7.268744 2.486245 4.698404 8.218381 4.650501 4.114731 4.852292 3.424271 5.994075 2.138996 4.476119 7.006363 3.831503 1.089871 6.093883 8.630929 8.309921 6.777712 3.722312 5.018272 5.452477 4.340408 6.634775 5.763947 7.474987 7.871914 6.709486 1.777520 0.000000 6.754103 5.156383 7.170025 7.193770 3.111583 4.750482 7.585224 5.366431 3.105603 4.177965 2.883894 5.077263 2.149381 4.147635 6.333830 4.277782 1.094847 6.688040 7.728731 7.705937 7.079773 2.420639 3.821877 4.952824 3.992886 5.539217 4.710566 6.906042 7.073792 6.257331 1.761743 1.774505 0.000000 5.990826 5.492401 5.885327 5.819733 2.438447 3.203638 7.582920 1.009486 6.098939 6.850052 4.604382 8.351177 3.772005 4.260020 9.268353 2.011688 4.724711 2.137282 8.254077 8.194780 3.060505 6.455950 6.626347 6.733018 6.649429 8.705883 8.648758 9.227984 10.307603 9.174744 5.504445 4.418565 5.363412 0.000000 4.117666 4.472805 3.921375 3.672548 4.007531 2.594877 5.739108 2.083422 6.321914 6.791873 4.946903 8.240597 4.929192 3.853002 8.969472 2.711209 6.328586 1.092146 6.637749 6.499849 2.161867 7.090281 6.562731 6.231986 6.869037 8.381038 8.870365 8.596488 10.004800 9.078263 6.880021 6.453250 6.975867 2.937275 0.000000 5.819355 5.984873 5.483264 5.421623 4.358717 3.819264 7.454814 2.058639 7.453106 8.042133 5.974107 9.542237 5.565091 5.124642 10.322830 3.317985 6.769869 1.092185 8.264425 8.225939 2.164894 8.056053 7.798523 7.626831 7.977096 9.769422 10.051496 10.047305 11.378828 10.324575 7.448280 6.617756 7.420276 2.318627 1.759793 0.000000 2.783054 3.402130 2.501918 4.114290 7.123320 5.081778 2.116000 7.145954 5.553760 6.036933 5.527603 6.494796 6.757065 4.604198 7.355805 6.361756 7.970173 6.918070 1.087926 3.409315 6.477720 6.419891 4.710794 5.456626 6.996030 5.756914 7.236822 6.908269 7.884581 8.191216 8.244139 8.841511 7.958295 8.072804 6.397438 7.946257 0.000000 3.544021 4.090544 3.866479 4.588455 8.119049 6.158785 2.076636 8.369888 5.873268 5.970680 6.203878 6.079127 7.561286 5.456672 6.667661 7.470632 8.656014 8.230826 1.090361 2.674688 8.000133 6.751305 5.013392 5.328741 6.984121 5.228632 6.909536 6.110148 7.028172 7.608087 8.717051 9.613592 8.670122 9.311731 7.582355 9.241667 1.768805 0.000000 3.049691 2.863812 3.440767 4.315258 6.703450 5.023099 2.136373 7.283936 4.269284 4.644719 4.669943 4.860027 6.026018 4.126864 5.774635 6.238433 7.033069 7.399648 1.094879 2.769656 7.198061 5.080254 3.329404 4.212560 5.691471 4.035261 5.565138 5.451036 6.227833 6.671556 7.140803 8.014890 6.959641 8.152114 6.907503 8.466331 1.788184 1.783105 0.000000 3.539080 4.069176 4.589474 3.860541 7.970012 6.122474 2.078081 8.317571 5.625643 5.108604 6.027653 5.180229 7.368522 5.367953 5.262532 7.388210 8.408073 8.283062 2.689901 1.090378 8.492318 6.602713 5.102319 4.231727 5.955761 4.585391 6.209928 4.423955 5.687200 6.101672 8.218345 9.343011 8.664490 9.258683 7.456099 9.199925 3.657060 2.426657 3.101722 0.000000 3.059270 2.834509 4.306233 3.491975 6.522476 4.994181 2.134648 7.243909 3.878929 3.343481 4.415750 3.533270 5.769637 4.009486 3.881104 6.151587 6.702606 7.490668 2.755172 1.094496 7.806271 4.848420 3.447675 2.529294 4.242952 3.033165 4.560160 3.225895 4.483369 4.699309 6.471549 7.667994 6.947536 8.110978 6.788678 8.448271 3.760831 3.058075 2.599060 1.783473 0.000000 2.767466 3.318706 4.114504 2.505928 6.785983 4.980200 2.116590 7.021697 5.025826 4.385674 5.125506 4.887976 6.327336 4.379801 4.929596 6.164630 7.439415 7.022296 3.410345 1.088006 7.487582 6.081288 4.813576 3.329376 5.014806 4.639919 5.964145 4.040837 5.638735 5.519883 7.240096 8.270190 7.890518 7.946036 6.136378 7.861708 4.219450 3.654832 3.765550 1.768518 1.787436 0.000000 5.260778 5.773640 4.344806 5.329327 5.442948 4.125251 6.757683 3.435713 7.768311 8.562211 6.423464 9.926790 6.401505 5.315529 10.854090 4.224383 7.756051 2.163009 7.262261 7.886386 1.094602 8.447840 7.766817 8.080457 8.809490 9.877919 10.489700 10.519645 11.824598 11.100917 8.523845 7.846295 8.144607 3.986609 2.496408 2.491379 6.657863 8.188590 7.604765 8.726260 8.250270 7.763859 0.000000 4.195031 4.349625 3.305320 4.605220 4.221651 2.810417 5.687770 2.802407 6.178671 7.120697 4.890515 8.435462 4.978208 3.844025 9.487858 3.071964 6.343938 2.172943 6.037028 6.818511 1.092524 6.816982 6.118079 6.748712 7.452534 8.346496 8.932896 9.252997 10.420686 9.789776 7.132482 6.578652 6.616477 3.507757 2.508204 3.075055 5.482915 7.049425 6.194976 7.711020 7.013000 6.854733 1.770091 0.000000 5.886248 5.897710 5.073152 6.107054 4.542422 3.968633 7.427994 2.773906 7.327038 8.320854 5.921395 9.710516 5.596807 5.117023 10.778589 3.610185 6.769144 2.174434 7.800101 8.492348 1.094307 7.807947 7.424560 8.057526 8.482718 9.740302 10.103174 10.619730 11.748350 10.956814 7.670061 6.722301 7.066163 2.991264 3.074798 2.523212 7.240284 8.821157 7.901966 9.421366 8.638630 8.448328 1.773953 1.776721 0.000000 C13H24N4O3S 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 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0014,2.1966,-.151;.4299,.6684,.3985;-1.0193,2.732,.733;-.2263,2.1061,-1.5833;-1.9912,-2.5748,-.0164;-1.6439,-.2153,-.1258;1.4222,2.9754,.1263;-3.6904,-1.1483,-.6618;1.6259,-1.7947,.9058;2.5678,-1.7023,-.3087;.1726,-1.6678,.5257;4.0473,-1.7347,.0811;-.7171,-2.7447,.362;-.4017,-.4292,.2463;4.9815,-1.6289,-1.126;-2.4101,-1.316,-.2529;-.2728,-4.1593,.6109;-4.3293,.1503,-.8585;1.7692,3.2072,1.5428;2.5644,2.548,-.7065;-4.7302,.8445,.4433;1.7963,-2.7393,1.4271;1.8821,-1,1.6138;2.3541,-.7771,-.856;2.3493,-2.5277,-.9971;4.2535,-.9125,.778;4.2578,-2.6616,.6291;4.8131,-.6955,-1.6741;6.0329,-1.6517,-.8225;4.8185,-2.4565,-1.8247;.6274,-4.3965,.0371;-1.0643,-4.8551,.3333;-.0317,-4.3077,1.6685;-4.2682,-1.976,-.6512;-3.6508,.7883,-1.429;-5.21,-.0261,-1.4799;.9051,3.5842,2.0858;2.5496,3.9685,1.5598;2.142,2.2945,2.019;3.3124,3.3398,-.6564;2.9987,1.6132,-.3383;2.2534,2.4305,-1.7424;-5.2305,1.7927,.2226;-3.8519,1.0596,1.0564;-5.4176,.2205,1.0227; 0.3100244 0.2389639 0.1493044 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= 614 RedAO= T EigKep= 1.01D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 1.73D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.03206038487 -1353.03206038 1 1.348430095535e+03 -7.272071149834e+03 2.520878890764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 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. PT360.200S 2022-07-19T21:45:33.000 -89.11379 -19.19369 -19.14790 -19.14777 -14.37184 -14.32974 -14.31216 -14.30535 -10.28571 -10.27703 -10.22919 -10.20623 -10.20622 -10.19798 -10.18014 -10.16925 -10.16315 -10.15928 -10.15892 -10.15148 -10.15098 -8.17209 -6.13594 -6.13396 -6.13350 -1.17642 -1.08098 -1.04524 -1.00619 -0.96224 -0.92072 -0.89511 -0.82142 -0.78395 -0.75391 -0.74321 -0.73077 -0.72908 -0.70708 -0.66493 -0.65659 -0.62192 -0.61837 -0.58514 -0.57676 -0.56474 -0.54857 -0.52940 -0.51754 -0.51090 -0.47768 -0.47387 -0.46766 -0.46414 -0.45818 -0.45502 -0.44100 -0.43148 -0.42797 -0.42459 -0.41734 -0.41505 -0.40976 -0.40815 -0.39678 -0.39331 -0.38996 -0.38419 -0.37918 -0.37381 -0.36831 -0.35825 -0.35159 -0.34779 -0.34369 -0.34314 -0.33558 -0.33240 -0.32134 -0.31329 -0.29984 -0.29200 -0.28358 -0.26269 -0.21751 -0.03160 -0.00821 -0.00046 0.00910 0.01124 0.01626 0.01857 0.02654 0.02858 0.03344 0.03575 0.03857 0.04344 0.04831 0.05227 0.05418 0.06209 0.06562 0.06669 0.07003 0.07106 0.07307 0.07562 0.07882 0.08384 0.08491 0.08783 0.09039 0.09214 0.09907 0.10156 0.10480 0.10913 0.11021 0.11198 0.11624 0.11891 0.12564 0.12769 0.13010 0.13687 0.13858 0.14318 0.14545 0.14801 0.14936 0.15496 0.15785 0.16258 0.16735 0.16904 0.17169 0.17474 0.17902 0.18111 0.18304 0.18581 0.18879 0.19242 0.19601 0.19842 0.20187 0.20494 0.20682 0.20950 0.21153 0.21389 0.21665 0.22158 0.22512 0.22668 0.22952 0.23207 0.23308 0.23985 0.24126 0.24388 0.24553 0.25048 0.25260 0.25429 0.25760 0.25954 0.26479 0.26676 0.26921 0.27463 0.27812 0.27911 0.28009 0.28142 0.28770 0.28852 0.29100 0.29330 0.29910 0.29969 0.30606 0.31066 0.31489 0.31945 0.32156 0.32435 0.32721 0.33120 0.33408 0.33895 0.34185 0.34743 0.34999 0.35182 0.35677 0.36245 0.36685 0.36976 0.37761 0.37941 0.38642 0.39183 0.39434 0.40172 0.40813 0.41280 0.41607 0.42418 0.42914 0.43161 0.43682 0.44286 0.44324 0.45797 0.46126 0.46370 0.46834 0.47671 0.48560 0.48721 0.49605 0.50853 0.51564 0.51982 0.52797 0.53494 0.54236 0.54989 0.55784 0.56609 0.56789 0.57520 0.58959 0.59111 0.59451 0.60186 0.60608 0.61720 0.62006 0.62374 0.62993 0.63597 0.63809 0.64631 0.64791 0.66001 0.66212 0.66728 0.67179 0.67797 0.68218 0.69121 0.69232 0.69680 0.69872 0.70274 0.70623 0.71241 0.71556 0.71949 0.72208 0.73281 0.73491 0.74180 0.74894 0.75471 0.76110 0.77191 0.77653 0.78336 0.79025 0.79468 0.80222 0.81068 0.81273 0.81991 0.82696 0.83677 0.84567 0.85580 0.86751 0.87335 0.88425 0.88918 0.90160 0.91419 0.91764 0.92823 0.93814 0.94189 0.95280 0.95541 0.97020 0.97492 0.97748 0.99909 1.00716 1.01026 1.01549 1.01806 1.02921 1.03193 1.04515 1.05292 1.05766 1.06641 1.07008 1.07673 1.08740 1.09981 1.11206 1.11872 1.12437 1.14429 1.14964 1.15739 1.17727 1.17851 1.18730 1.20173 1.21078 1.22166 1.23122 1.23974 1.24555 1.25816 1.26721 1.27376 1.28012 1.30541 1.30988 1.32421 1.33733 1.34648 1.35244 1.37122 1.37514 1.40140 1.41984 1.42848 1.43416 1.44651 1.45721 1.46841 1.47020 1.47615 1.48925 1.49171 1.50076 1.52198 1.52627 1.53159 1.53269 1.54717 1.55230 1.55829 1.56403 1.57004 1.57680 1.58263 1.58613 1.59194 1.59424 1.60408 1.60834 1.61346 1.62150 1.62197 1.63072 1.63153 1.63498 1.64392 1.64980 1.66250 1.66624 1.67703 1.67822 1.68461 1.69696 1.69911 1.70447 1.71408 1.71829 1.72708 1.73351 1.75041 1.76045 1.76844 1.77545 1.78242 1.78592 1.80108 1.80510 1.80686 1.82487 1.83070 1.83482 1.84530 1.85149 1.86736 1.87701 1.89440 1.89917 1.91199 1.92090 1.93753 1.95181 1.95988 1.97362 1.97957 1.98625 2.00320 2.02175 2.02502 2.04317 2.05066 2.06213 2.07607 2.07987 2.09154 2.10154 2.11080 2.12189 2.12962 2.13442 2.14494 2.17310 2.17597 2.18436 2.18940 2.20733 2.21581 2.23203 2.24820 2.25443 2.28944 2.31281 2.32880 2.33099 2.33673 2.34151 2.34833 2.37925 2.38981 2.39592 2.41931 2.42564 2.43393 2.44508 2.45381 2.46807 2.47180 2.48288 2.50053 2.51323 2.52195 2.52505 2.52951 2.53619 2.54187 2.54396 2.55252 2.55787 2.56495 2.57165 2.57704 2.58271 2.58846 2.59637 2.60321 2.61650 2.61965 2.62780 2.62898 2.63871 2.65056 2.65839 2.66543 2.67184 2.67344 2.69366 2.69664 2.70012 2.71191 2.71451 2.72294 2.73619 2.74476 2.75268 2.76918 2.78191 2.78943 2.79784 2.80707 2.81372 2.81508 2.82124 2.82744 2.84179 2.84879 2.85387 2.86268 2.86687 2.88757 2.89350 2.89795 2.90314 2.92595 2.93413 2.94497 2.95216 2.95713 2.97668 2.98701 2.99254 3.01742 3.01823 3.03618 3.04476 3.07734 3.08991 3.09822 3.10486 3.13118 3.14487 3.16892 3.18469 3.23487 3.27179 3.29634 3.32190 3.39012 3.42075 3.44629 3.46583 3.49773 3.54833 3.56671 3.60635 3.61206 3.68965 3.69433 3.71112 3.77419 3.78006 3.78437 3.79680 3.80096 3.81521 3.81726 3.81894 3.82143 3.83155 3.85492 3.85529 3.87706 3.89369 3.95414 3.97104 3.98756 4.00346 4.02764 4.05262 4.11017 4.21807 4.23235 4.28555 4.34870 4.39973 4.42590 4.44698 4.55927 4.77678 4.78939 4.87092 5.00538 5.04199 5.06502 5.10221 5.12649 5.15274 5.21202 5.28018 5.30980 5.32283 5.71712 8.18957 17.32714 17.44845 17.50592 23.71790 23.87799 23.88629 23.90714 23.91360 23.93002 23.93654 23.94205 23.95839 23.98202 23.98886 24.00478 24.09789 35.43379 35.59401 35.72337 35.73293 49.85714 49.90316 49.95773 189.29716 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 41 42 43 44 45 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.782711 -0.041108 -0.232510 -0.292754 -0.202060 -0.118930 -0.327237 -0.298208 -1.688608 -0.010076 1.676641 -0.298805 -0.289060 -0.296686 -0.653113 0.072760 -0.561044 -0.144163 -0.374802 -0.427849 -0.414901 0.169706 0.175638 0.142547 0.142328 0.143410 0.144698 0.139451 0.147334 0.144590 0.181667 0.169815 0.189446 0.329785 0.165452 0.160552 0.195159 0.180686 0.186521 0.182894 0.198689 0.196702 0.151860 0.153837 0.147033 -0.00000 5.0899 -1.6017 2.1266 5.7441 -112.6259 -132.6783 -138.7109 11.7804 5.5110 2.7524 15.3792 -4.6732 -10.7059 11.7804 5.5110 2.7524 -71.9837 14.9746 11.7732 63.6181 27.4305 -18.0158 6.4287 8.7946 22.1272 4.6874 -5085.7070 -3890.4407 -667.3630 179.3142 137.1901 99.6420 24.2017 17.3438 20.4798 -1511.5191 -1045.9741 -757.7188 4.1086 40.2823 32.4671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-07-19T00:00:00.000 0 Wavefunction bupirimate CONF41 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1353.0320604 RMSD=3.396e-09 Dipole=1.0781615,-1.7895095,-0.8616658 Quadrupole=-6.6120392,14.3797255,-7.7676863,4.4654935,1.1487458,4.9083035 PG=C01 [X(C13H24N4O3S1)] 0 -2.0946012561 -0.5734159888 0.1455428425 0 -0.5046778736 -0.6308918849 -0.3925808487 0 -2.8423774749 0.3141289446 -0.7280071663 0 -2.0699632344 -0.357753435 1.5823992127 0 2.0953222864 2.4593119978 0.1005135208 0 -0.1229704706 1.5797863633 0.176023984 0 -2.5254946652 -2.129169689 -0.1642169203 0 0.3128930606 3.7750409932 0.7564936598 0 2.1706549449 -1.222550419 -0.8898421204 0 2.2865709751 -2.1831259234 0.3078965188 0 1.7117100398 0.155955045 -0.4876491918 0 2.6596824592 -3.6085129025 -0.1056265474 0 2.5551765098 1.2649738682 -0.2965958976 0 0.3723501757 0.4265837533 -0.2137493024 0 2.7608410271 -4.5644533539 1.0847176424 0 0.7722318226 2.5747971643 0.3288098234 0 4.0357683043 1.1605197156 -0.5358266709 0 -1.0989815161 4.0964213364 0.9480634357 0 -2.660587022 -2.4936016402 -1.5888790723 0 -1.8547463185 -3.158809727 0.6548320499 0 -1.8561751639 4.3522170619 -0.3552444331 0 3.1333152959 -1.1627265137 -1.4025542649 0 1.461226845 -1.6403669046 -1.6114529247 0 1.3327852583 -2.1967414484 0.8475570248 0 3.0346407607 -1.7945564378 1.0095658581 0 1.9120189761 -3.9841324309 -0.8155776677 0 3.6144348992 -3.5912614308 -0.6458723301 0 1.8093753461 -4.6241191185 1.6243280159 0 3.0260149549 -5.5769533704 0.7644048831 0 3.5236742862 -4.2296438593 1.795870676 0 4.4681093613 0.327934464 0.0260223016 0 4.5299217848 2.0848069756 -0.2369551369 0 4.2438228894 0.9794890989 -1.5953691372 0 0.9865045873 4.526861373 0.7651841143 0 -1.5693394783 3.2795736239 1.4997025262 0 -1.1336648292 4.982408523 1.5857874692 0 -3.2209770501 -1.7286044704 -2.1221001914 0 -3.2230140778 -3.4269060682 -1.6276933621 0 -1.6830653129 -2.638875706 -2.0601607628 0 -2.454050301 -4.0668950041 0.5831374076 0 -0.8425343925 -3.3609509598 0.2908451825 0 -1.8197170351 -2.8485173024 1.6970648581 0 -2.8954246561 4.618328089 -0.1377606186 0 -1.8598370989 3.4595467858 -0.9851132487 0 -1.4014344001 5.1747139942 -0.9157957868 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H24N4O3S)] 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 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0946,-.5734,.1455;-.5047,-.6309,-.3926;-2.8424,.3141,-.728;-2.07,-.3578,1.5824;2.0953,2.4593,.1005;-.123,1.5798,.176;-2.5255,-2.1292,-.1642;.3129,3.775,.7565;2.1707,-1.2226,-.8898;2.2866,-2.1831,.3079;1.7117,.156,-.4876;2.6597,-3.6085,-.1056;2.5552,1.265,-.2966;.3724,.4266,-.2137;2.7608,-4.5645,1.0847;.7722,2.5748,.3288;4.0358,1.1605,-.5358;-1.099,4.0964,.9481;-2.6606,-2.4936,-1.5889;-1.8547,-3.1588,.6548;-1.8562,4.3522,-.3552;3.1333,-1.1627,-1.4026;1.4612,-1.6404,-1.6115;1.3328,-2.1967,.8476;3.0346,-1.7946,1.0096;1.912,-3.9841,-.8156;3.6144,-3.5913,-.6459;1.8094,-4.6241,1.6243;3.026,-5.577,.7644;3.5237,-4.2296,1.7959;4.4681,.3279,.026;4.5299,2.0848,-.237;4.2438,.9795,-1.5954;.9865,4.5269,.7652;-1.5693,3.2796,1.4997;-1.1337,4.9824,1.5858;-3.221,-1.7286,-2.1221;-3.223,-3.4269,-1.6277;-1.6831,-2.6389,-2.0602;-2.4541,-4.0669,.5831;-.8425,-3.361,.2908;-1.8197,-2.8485,1.6971;-2.8954,4.6183,-.1378;-1.8598,3.4595,-.9851;-1.4014,5.1747,-.9158; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/ #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 bupirimate CONF41 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 41 42 43 44 45 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 635 A 614 A 614 962 635 85 85 2049.7804370780 45 45 45 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 -0.0483352437 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.679505 0.000000 1.452582 2.543701 0.000000 1.453160 2.534811 2.527059 0.000000 5.172516 4.068477 5.446938 5.242275 0.000000 2.919681 2.314327 3.132784 3.085893 2.387486 0.000000 1.643773 2.526002 2.527446 2.529050 6.517376 4.432182 0.000000 5.007831 4.626126 4.912981 4.841499 2.310521 2.312156 6.615426 0.000000 4.436869 2.784732 5.245767 4.984245 3.813475 3.774901 4.837594 5.580109 0.000000 4.670353 3.269735 5.797887 4.892416 4.651001 4.470211 4.835471 6.292567 1.539714 0.000000 3.926948 2.353835 4.563168 4.341664 2.408017 2.415328 4.824967 4.074600 1.507537 2.536663 0.000000 5.646071 4.354509 6.785804 5.982175 6.097499 5.894144 5.392398 7.795354 2.558703 1.530340 3.900745 0.000000 5.019522 3.600865 5.497619 5.249360 1.340002 2.737690 6.111543 3.526651 2.586035 3.510976 1.406364 4.878346 0.000000 2.686064 1.385429 3.257542 3.131490 2.683166 1.314208 3.864173 3.486699 2.531925 3.278253 1.393609 4.639567 2.339763 0.000000 6.354978 5.321553 7.647391 6.425004 7.123542 6.847903 5.952797 8.697548 3.926260 2.549334 5.084808 1.530024 5.994376 5.683428 0.000000 4.261873 3.525244 4.392366 4.271933 1.347599 1.347137 5.765881 1.354434 4.226174 4.993145 2.720298 6.479547 2.299057 2.251465 7.449487 0.000000 6.407201 4.883168 6.932691 6.638674 2.420149 4.240003 7.349172 4.729230 3.046801 3.866720 2.532335 4.982204 1.503427 3.750070 6.084975 3.660389 0.000000 4.841764 4.949547 4.489363 4.602701 3.688095 2.807507 6.483062 1.460607 6.508447 7.162715 5.048617 8.637351 4.787394 4.120963 9.483019 2.490031 6.098123 0.000000 2.648711 3.090107 2.942363 3.868810 7.071356 5.113401 1.476727 7.323813 5.044316 5.307403 5.229707 5.634566 6.557520 4.429128 6.389713 6.414861 7.700824 7.232088 0.000000 2.645972 3.051250 3.866389 2.958482 6.890109 5.067800 1.476788 7.265486 4.726412 4.268821 5.001254 4.600065 6.318425 4.309227 4.843994 6.315184 7.400840 7.300380 2.475100 0.000000 4.956763 5.163266 4.173452 5.097449 4.405126 3.312494 6.518654 2.504786 6.897767 7.766132 5.509623 9.155791 5.384657 4.516297 10.143833 3.245870 6.703323 1.528851 7.002440 7.578640 0.000000 5.484068 3.812858 6.192336 6.052441 4.056576 4.540560 5.872787 6.082583 1.092322 2.164216 2.144046 2.808598 2.729674 3.400308 4.230485 4.747781 2.638771 7.148173 5.947710 5.753081 7.510424 0.000000 4.107229 2.523781 4.808486 4.931034 4.487792 4.009257 4.269352 6.021004 1.094797 2.158630 2.133647 2.752709 3.371436 2.722409 4.184330 4.691156 3.953505 6.783548 4.209260 4.293879 6.963783 1.751473 0.000000 3.856811 2.714056 5.120435 3.937076 4.776858 4.102724 3.989308 6.058932 2.160933 1.095959 2.731582 2.159239 3.845361 2.988418 2.775184 4.832277 4.526706 6.747406 4.687363 3.335128 7.382754 3.061715 2.524437 0.000000 5.342925 3.980817 6.481131 5.333809 4.450179 4.695901 5.692525 6.204222 2.163657 1.096784 2.792184 2.162102 3.361052 3.676650 2.784411 4.967210 3.481805 7.196821 6.298905 5.088529 7.972805 2.495450 3.060906 1.756221 0.000000 5.348808 4.154946 6.409915 5.895515 6.510822 6.006800 4.853523 8.076719 2.774661 2.155483 4.157882 1.097325 5.313766 4.710329 2.160647 6.754872 5.572793 8.801812 4.871181 4.126958 9.160017 3.129926 2.515923 2.509242 3.063604 0.000000 6.505907 5.078881 7.546472 6.908918 6.282852 6.432997 6.329964 8.193242 2.784747 2.157717 4.205595 1.097140 4.982674 5.180823 2.161173 6.859184 4.771693 9.157368 6.439722 5.638332 9.649398 2.588788 3.061803 3.062832 2.510933 1.755382 0.000000 5.816875 5.036728 7.180430 5.766533 7.251122 6.657326 5.311757 8.575458 4.245261 2.814099 5.226767 2.178812 6.239197 5.563557 1.095457 7.387722 6.563927 9.217576 5.902912 4.063600 9.895937 4.784984 4.415231 2.592812 3.144143 2.524531 3.078773 0.000000 7.186034 6.186108 8.448087 7.340174 8.117173 7.840996 6.600667 9.737602 4.735926 3.503319 6.013425 2.183097 6.939696 6.636353 1.094566 8.468785 6.935687 10.517771 6.883491 5.448051 11.121053 4.918600 4.856951 3.781504 3.790344 2.504877 2.505612 1.768495 0.000000 6.903376 5.828204 8.218421 6.806312 7.046741 7.047794 6.696744 8.687025 4.252802 2.816510 5.266038 2.178985 5.958794 5.970751 1.095331 7.484859 5.895160 9.560914 7.260541 5.601434 10.354632 4.448402 4.750568 3.135600 2.605202 3.078534 2.525446 1.767444 1.768284 0.000000 6.625397 5.081652 7.349284 6.755655 3.190366 4.761055 7.415123 5.448115 2.919094 3.338261 2.809123 4.333977 2.154400 4.103957 5.288767 4.335849 1.093522 6.785584 7.835004 7.247847 7.505784 2.458572 3.949288 4.108426 2.743567 5.082894 4.066977 5.843482 6.123116 4.979542 0.000000 7.148200 5.722450 7.597844 7.268744 2.486245 4.698404 8.218381 4.650501 4.114731 4.852292 3.424271 5.994075 2.138996 4.476119 7.006363 3.831503 1.089871 6.093883 8.630929 8.309921 6.777712 3.722312 5.018272 5.452477 4.340408 6.634775 5.763947 7.474987 7.871914 6.709486 1.777520 0.000000 6.754103 5.156383 7.170025 7.193770 3.111583 4.750482 7.585224 5.366431 3.105603 4.177965 2.883894 5.077263 2.149381 4.147635 6.333830 4.277782 1.094847 6.688040 7.728731 7.705937 7.079773 2.420639 3.821877 4.952824 3.992886 5.539217 4.710566 6.906042 7.073792 6.257331 1.761743 1.774505 0.000000 5.990826 5.492401 5.885327 5.819733 2.438447 3.203638 7.582920 1.009486 6.098939 6.850052 4.604382 8.351177 3.772005 4.260020 9.268353 2.011688 4.724711 2.137282 8.254077 8.194780 3.060505 6.455950 6.626347 6.733018 6.649429 8.705883 8.648758 9.227984 10.307603 9.174744 5.504445 4.418565 5.363412 0.000000 4.117666 4.472805 3.921375 3.672548 4.007531 2.594877 5.739108 2.083422 6.321914 6.791873 4.946903 8.240597 4.929192 3.853002 8.969472 2.711209 6.328586 1.092146 6.637749 6.499849 2.161867 7.090281 6.562731 6.231986 6.869037 8.381038 8.870365 8.596488 10.004800 9.078263 6.880021 6.453250 6.975867 2.937275 0.000000 5.819355 5.984873 5.483264 5.421623 4.358717 3.819264 7.454814 2.058639 7.453106 8.042133 5.974107 9.542237 5.565091 5.124642 10.322830 3.317985 6.769869 1.092185 8.264425 8.225939 2.164894 8.056053 7.798523 7.626831 7.977096 9.769422 10.051496 10.047305 11.378828 10.324575 7.448280 6.617756 7.420276 2.318627 1.759793 0.000000 2.783054 3.402130 2.501918 4.114290 7.123320 5.081778 2.116000 7.145954 5.553760 6.036933 5.527603 6.494796 6.757065 4.604198 7.355805 6.361756 7.970173 6.918070 1.087926 3.409315 6.477720 6.419891 4.710794 5.456626 6.996030 5.756914 7.236822 6.908269 7.884581 8.191216 8.244139 8.841511 7.958295 8.072804 6.397438 7.946257 0.000000 3.544021 4.090544 3.866479 4.588455 8.119049 6.158785 2.076636 8.369888 5.873268 5.970680 6.203878 6.079127 7.561286 5.456672 6.667661 7.470632 8.656014 8.230826 1.090361 2.674688 8.000133 6.751305 5.013392 5.328741 6.984121 5.228632 6.909536 6.110148 7.028172 7.608087 8.717051 9.613592 8.670122 9.311731 7.582355 9.241667 1.768805 0.000000 3.049691 2.863812 3.440767 4.315258 6.703450 5.023099 2.136373 7.283936 4.269284 4.644719 4.669943 4.860027 6.026018 4.126864 5.774635 6.238433 7.033069 7.399648 1.094879 2.769656 7.198061 5.080254 3.329404 4.212560 5.691471 4.035261 5.565138 5.451036 6.227833 6.671556 7.140803 8.014890 6.959641 8.152114 6.907503 8.466331 1.788184 1.783105 0.000000 3.539080 4.069176 4.589474 3.860541 7.970012 6.122474 2.078081 8.317571 5.625643 5.108604 6.027653 5.180229 7.368522 5.367953 5.262532 7.388210 8.408073 8.283062 2.689901 1.090378 8.492318 6.602713 5.102319 4.231727 5.955761 4.585391 6.209928 4.423955 5.687200 6.101672 8.218345 9.343011 8.664490 9.258683 7.456099 9.199925 3.657060 2.426657 3.101722 0.000000 3.059270 2.834509 4.306233 3.491975 6.522476 4.994181 2.134648 7.243909 3.878929 3.343481 4.415750 3.533270 5.769637 4.009486 3.881104 6.151587 6.702606 7.490668 2.755172 1.094496 7.806271 4.848420 3.447675 2.529294 4.242952 3.033165 4.560160 3.225895 4.483369 4.699309 6.471549 7.667994 6.947536 8.110978 6.788678 8.448271 3.760831 3.058075 2.599060 1.783473 0.000000 2.767466 3.318706 4.114504 2.505928 6.785983 4.980200 2.116590 7.021697 5.025826 4.385674 5.125506 4.887976 6.327336 4.379801 4.929596 6.164630 7.439415 7.022296 3.410345 1.088006 7.487582 6.081288 4.813576 3.329376 5.014806 4.639919 5.964145 4.040837 5.638735 5.519883 7.240096 8.270190 7.890518 7.946036 6.136378 7.861708 4.219450 3.654832 3.765550 1.768518 1.787436 0.000000 5.260778 5.773640 4.344806 5.329327 5.442948 4.125251 6.757683 3.435713 7.768311 8.562211 6.423464 9.926790 6.401505 5.315529 10.854090 4.224383 7.756051 2.163009 7.262261 7.886386 1.094602 8.447840 7.766817 8.080457 8.809490 9.877919 10.489700 10.519645 11.824598 11.100917 8.523845 7.846295 8.144607 3.986609 2.496408 2.491379 6.657863 8.188590 7.604765 8.726260 8.250270 7.763859 0.000000 4.195031 4.349625 3.305320 4.605220 4.221651 2.810417 5.687770 2.802407 6.178671 7.120697 4.890515 8.435462 4.978208 3.844025 9.487858 3.071964 6.343938 2.172943 6.037028 6.818511 1.092524 6.816982 6.118079 6.748712 7.452534 8.346496 8.932896 9.252997 10.420686 9.789776 7.132482 6.578652 6.616477 3.507757 2.508204 3.075055 5.482915 7.049425 6.194976 7.711020 7.013000 6.854733 1.770091 0.000000 5.886248 5.897710 5.073152 6.107054 4.542422 3.968633 7.427994 2.773906 7.327038 8.320854 5.921395 9.710516 5.596807 5.117023 10.778589 3.610185 6.769144 2.174434 7.800101 8.492348 1.094307 7.807947 7.424560 8.057526 8.482718 9.740302 10.103174 10.619730 11.748350 10.956814 7.670061 6.722301 7.066163 2.991264 3.074798 2.523212 7.240284 8.821157 7.901966 9.421366 8.638630 8.448328 1.773953 1.776721 0.000000 C13H24N4O3S 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 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0014,2.1966,-.151;.4299,.6684,.3985;-1.0193,2.732,.733;-.2263,2.1061,-1.5833;-1.9912,-2.5748,-.0164;-1.6439,-.2153,-.1258;1.4222,2.9754,.1263;-3.6904,-1.1483,-.6618;1.6259,-1.7947,.9058;2.5678,-1.7023,-.3087;.1726,-1.6678,.5257;4.0473,-1.7347,.0811;-.7171,-2.7447,.362;-.4017,-.4292,.2463;4.9815,-1.6289,-1.126;-2.4101,-1.316,-.2529;-.2728,-4.1593,.6109;-4.3293,.1503,-.8585;1.7692,3.2072,1.5428;2.5644,2.548,-.7065;-4.7302,.8445,.4433;1.7963,-2.7393,1.4271;1.8821,-1,1.6138;2.3541,-.7771,-.856;2.3493,-2.5277,-.9971;4.2535,-.9125,.778;4.2578,-2.6616,.6291;4.8131,-.6955,-1.6741;6.0329,-1.6517,-.8225;4.8185,-2.4565,-1.8247;.6274,-4.3965,.0371;-1.0643,-4.8551,.3333;-.0317,-4.3077,1.6685;-4.2682,-1.976,-.6512;-3.6508,.7883,-1.429;-5.21,-.0261,-1.4799;.9051,3.5842,2.0858;2.5496,3.9685,1.5598;2.142,2.2945,2.019;3.3124,3.3398,-.6564;2.9987,1.6132,-.3383;2.2534,2.4305,-1.7424;-5.2305,1.7927,.2226;-3.8519,1.0596,1.0564;-5.4176,.2205,1.0227; 0.3100244 0.2389639 0.1493044 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= 614 RedAO= T EigKep= 1.01D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 1.73D-07 NBFU= 613 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= 632 632 632 632 632 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.03206038487 -1353.03206038492 -0.000000000056 -1353.03206038 2 1.348430095512e+03 -7.272071150117e+03 2.520878891070e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323802021 LenY= 11323398161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3485 285.12 0.0986 0.000 85 86 0.69654 -1352.87225421 2 Singlet-A 4.9661 249.66 0.0049 0.000 84 86 0.70071 3 Singlet-A 5.1179 242.25 0.1510 0.000 85 87 0.59628 85 88 -0.34702 85 89 0.11340 4 Singlet-A 5.3190 233.10 0.4089 0.000 85 87 0.35792 85 88 0.57540 85 89 -0.11134 5 Singlet-A 5.4284 228.40 0.0154 0.000 85 88 0.12873 85 89 0.37739 85 90 0.54273 85 91 0.13620 85 92 0.12976 6 Singlet-A 5.6680 218.75 0.0024 0.000 84 87 0.61561 84 88 0.28823 85 89 -0.11623 7 Singlet-A 5.6767 218.41 0.0014 0.000 84 87 0.13460 85 89 0.46474 85 90 -0.40660 85 91 0.26469 85 93 -0.11939 8 Singlet-A 5.7954 213.94 0.0004 0.000 85 89 -0.27397 85 91 0.60568 85 92 -0.13568 9 Singlet-A 5.8725 211.13 0.0005 0.000 85 89 -0.13296 85 91 0.10169 85 92 0.65321 85 94 -0.10331 10 Singlet-A 5.9451 208.55 0.0005 0.000 85 91 0.10627 85 93 0.52484 85 94 -0.41059 85 96 -0.11903 PT14358.100S 2022-07-19T22:15:33.000 -89.11379 -19.19369 -19.14790 -19.14777 -14.37184 -14.32974 -14.31216 -14.30535 -10.28571 -10.27703 -10.22919 -10.20623 -10.20622 -10.19798 -10.18014 -10.16925 -10.16315 -10.15928 -10.15892 -10.15148 -10.15098 -8.17209 -6.13594 -6.13396 -6.13350 -1.17642 -1.08098 -1.04524 -1.00619 -0.96224 -0.92072 -0.89511 -0.82142 -0.78395 -0.75391 -0.74321 -0.73077 -0.72908 -0.70708 -0.66493 -0.65659 -0.62192 -0.61837 -0.58514 -0.57676 -0.56474 -0.54857 -0.52940 -0.51754 -0.51090 -0.47768 -0.47387 -0.46766 -0.46414 -0.45818 -0.45502 -0.44100 -0.43148 -0.42797 -0.42459 -0.41734 -0.41505 -0.40976 -0.40815 -0.39678 -0.39331 -0.38996 -0.38419 -0.37918 -0.37381 -0.36831 -0.35825 -0.35159 -0.34779 -0.34369 -0.34314 -0.33558 -0.33240 -0.32134 -0.31329 -0.29984 -0.29200 -0.28358 -0.26269 -0.21751 -0.03160 -0.00821 -0.00046 0.00910 0.01124 0.01626 0.01857 0.02654 0.02858 0.03344 0.03575 0.03857 0.04344 0.04831 0.05227 0.05418 0.06209 0.06562 0.06669 0.07003 0.07106 0.07307 0.07562 0.07882 0.08384 0.08491 0.08783 0.09039 0.09214 0.09907 0.10156 0.10480 0.10913 0.11021 0.11198 0.11624 0.11891 0.12564 0.12769 0.13010 0.13687 0.13858 0.14318 0.14545 0.14801 0.14936 0.15496 0.15785 0.16258 0.16735 0.16904 0.17169 0.17474 0.17902 0.18111 0.18304 0.18581 0.18879 0.19242 0.19601 0.19842 0.20187 0.20494 0.20682 0.20950 0.21153 0.21389 0.21665 0.22158 0.22512 0.22668 0.22952 0.23207 0.23308 0.23985 0.24126 0.24388 0.24553 0.25048 0.25260 0.25429 0.25760 0.25954 0.26479 0.26676 0.26921 0.27463 0.27812 0.27911 0.28009 0.28142 0.28770 0.28852 0.29100 0.29330 0.29910 0.29969 0.30606 0.31066 0.31489 0.31945 0.32156 0.32435 0.32721 0.33120 0.33408 0.33895 0.34185 0.34743 0.34999 0.35182 0.35677 0.36245 0.36685 0.36976 0.37761 0.37941 0.38642 0.39183 0.39434 0.40172 0.40813 0.41280 0.41607 0.42418 0.42914 0.43161 0.43682 0.44286 0.44324 0.45797 0.46126 0.46370 0.46834 0.47671 0.48560 0.48721 0.49605 0.50853 0.51564 0.51982 0.52797 0.53494 0.54236 0.54989 0.55784 0.56609 0.56789 0.57520 0.58959 0.59111 0.59451 0.60186 0.60608 0.61720 0.62006 0.62374 0.62993 0.63597 0.63809 0.64631 0.64791 0.66001 0.66212 0.66728 0.67179 0.67797 0.68218 0.69121 0.69232 0.69680 0.69872 0.70274 0.70623 0.71241 0.71556 0.71949 0.72208 0.73281 0.73491 0.74180 0.74894 0.75471 0.76110 0.77191 0.77653 0.78336 0.79025 0.79468 0.80222 0.81068 0.81273 0.81991 0.82696 0.83677 0.84567 0.85580 0.86751 0.87335 0.88425 0.88918 0.90160 0.91419 0.91764 0.92823 0.93814 0.94189 0.95280 0.95541 0.97020 0.97492 0.97748 0.99909 1.00716 1.01026 1.01549 1.01806 1.02921 1.03193 1.04515 1.05292 1.05766 1.06641 1.07008 1.07673 1.08740 1.09981 1.11206 1.11872 1.12437 1.14429 1.14964 1.15739 1.17727 1.17851 1.18730 1.20173 1.21078 1.22166 1.23122 1.23974 1.24555 1.25816 1.26721 1.27376 1.28012 1.30541 1.30988 1.32421 1.33733 1.34648 1.35244 1.37122 1.37514 1.40140 1.41984 1.42848 1.43416 1.44651 1.45721 1.46841 1.47020 1.47615 1.48925 1.49171 1.50076 1.52198 1.52627 1.53159 1.53269 1.54717 1.55230 1.55829 1.56403 1.57004 1.57680 1.58263 1.58613 1.59194 1.59424 1.60408 1.60834 1.61346 1.62150 1.62197 1.63072 1.63153 1.63498 1.64392 1.64980 1.66250 1.66624 1.67703 1.67822 1.68461 1.69696 1.69911 1.70447 1.71408 1.71829 1.72708 1.73351 1.75041 1.76045 1.76844 1.77545 1.78242 1.78592 1.80108 1.80510 1.80686 1.82487 1.83070 1.83482 1.84530 1.85149 1.86736 1.87701 1.89440 1.89917 1.91199 1.92090 1.93753 1.95181 1.95988 1.97362 1.97957 1.98625 2.00320 2.02175 2.02502 2.04317 2.05066 2.06213 2.07607 2.07987 2.09154 2.10154 2.11080 2.12189 2.12962 2.13442 2.14494 2.17310 2.17597 2.18436 2.18940 2.20733 2.21581 2.23203 2.24820 2.25443 2.28944 2.31281 2.32880 2.33099 2.33673 2.34151 2.34833 2.37925 2.38981 2.39592 2.41931 2.42564 2.43393 2.44508 2.45381 2.46807 2.47180 2.48288 2.50053 2.51323 2.52195 2.52505 2.52951 2.53619 2.54187 2.54396 2.55252 2.55787 2.56495 2.57165 2.57704 2.58271 2.58846 2.59637 2.60321 2.61650 2.61965 2.62780 2.62898 2.63871 2.65056 2.65839 2.66543 2.67184 2.67344 2.69366 2.69664 2.70012 2.71191 2.71451 2.72294 2.73619 2.74476 2.75268 2.76918 2.78191 2.78943 2.79784 2.80707 2.81372 2.81508 2.82124 2.82744 2.84179 2.84879 2.85387 2.86268 2.86687 2.88757 2.89350 2.89795 2.90314 2.92595 2.93413 2.94497 2.95216 2.95713 2.97668 2.98701 2.99254 3.01742 3.01823 3.03618 3.04476 3.07734 3.08991 3.09822 3.10486 3.13118 3.14487 3.16892 3.18469 3.23487 3.27179 3.29634 3.32190 3.39012 3.42075 3.44629 3.46583 3.49773 3.54833 3.56671 3.60635 3.61206 3.68965 3.69433 3.71112 3.77419 3.78006 3.78437 3.79680 3.80096 3.81521 3.81726 3.81894 3.82143 3.83155 3.85492 3.85529 3.87706 3.89369 3.95414 3.97104 3.98756 4.00346 4.02764 4.05262 4.11017 4.21807 4.23235 4.28555 4.34870 4.39973 4.42590 4.44698 4.55927 4.77678 4.78939 4.87092 5.00538 5.04199 5.06502 5.10221 5.12649 5.15274 5.21202 5.28018 5.30980 5.32283 5.71712 8.18957 17.32714 17.44845 17.50592 23.71790 23.87799 23.88629 23.90714 23.91360 23.93002 23.93654 23.94205 23.95839 23.98202 23.98886 24.00478 24.09789 35.43379 35.59401 35.72337 35.73293 49.85714 49.90316 49.95773 189.29716 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 41 42 43 44 45 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.782711 -0.041108 -0.232510 -0.292754 -0.202060 -0.118930 -0.327237 -0.298208 -1.688608 -0.010076 1.676641 -0.298805 -0.289060 -0.296686 -0.653113 0.072760 -0.561044 -0.144163 -0.374802 -0.427849 -0.414901 0.169706 0.175638 0.142547 0.142328 0.143410 0.144698 0.139451 0.147334 0.144590 0.181667 0.169815 0.189446 0.329785 0.165452 0.160552 0.195159 0.180686 0.186521 0.182894 0.198689 0.196702 0.151860 0.153837 0.147033 -0.00000 5.0899 -1.6017 2.1266 5.7441 -112.6259 -132.6783 -138.7109 11.7804 5.5110 2.7524 15.3792 -4.6732 -10.7059 11.7804 5.5110 2.7524 -71.9837 14.9746 11.7732 63.6181 27.4305 -18.0158 6.4287 8.7946 22.1272 4.6874 -5085.7070 -3890.4407 -667.3630 179.3142 137.1901 99.6420 24.2017 17.3438 20.4798 -1511.5191 -1045.9741 -757.7188 4.1086 40.2823 32.4671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-07-19T00:00:00.000 0 Electronic spectrum bupirimate CONF41 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1353.0320604 RMSD=2.324e-10 PG=C01 [X(C13H24N4O3S1)] 0 -2.0946012561 -0.5734159888 0.1455428425 0 -0.5046778736 -0.6308918849 -0.3925808487 0 -2.8423774749 0.3141289446 -0.7280071663 0 -2.0699632344 -0.357753435 1.5823992127 0 2.0953222864 2.4593119978 0.1005135208 0 -0.1229704706 1.5797863633 0.176023984 0 -2.5254946652 -2.129169689 -0.1642169203 0 0.3128930606 3.7750409932 0.7564936598 0 2.1706549449 -1.222550419 -0.8898421204 0 2.2865709751 -2.1831259234 0.3078965188 0 1.7117100398 0.155955045 -0.4876491918 0 2.6596824592 -3.6085129025 -0.1056265474 0 2.5551765098 1.2649738682 -0.2965958976 0 0.3723501757 0.4265837533 -0.2137493024 0 2.7608410271 -4.5644533539 1.0847176424 0 0.7722318226 2.5747971643 0.3288098234 0 4.0357683043 1.1605197156 -0.5358266709 0 -1.0989815161 4.0964213364 0.9480634357 0 -2.660587022 -2.4936016402 -1.5888790723 0 -1.8547463185 -3.158809727 0.6548320499 0 -1.8561751639 4.3522170619 -0.3552444331 0 3.1333152959 -1.1627265137 -1.4025542649 0 1.461226845 -1.6403669046 -1.6114529247 0 1.3327852583 -2.1967414484 0.8475570248 0 3.0346407607 -1.7945564378 1.0095658581 0 1.9120189761 -3.9841324309 -0.8155776677 0 3.6144348992 -3.5912614308 -0.6458723301 0 1.8093753461 -4.6241191185 1.6243280159 0 3.0260149549 -5.5769533704 0.7644048831 0 3.5236742862 -4.2296438593 1.795870676 0 4.4681093613 0.327934464 0.0260223016 0 4.5299217848 2.0848069756 -0.2369551369 0 4.2438228894 0.9794890989 -1.5953691372 0 0.9865045873 4.526861373 0.7651841143 0 -1.5693394783 3.2795736239 1.4997025262 0 -1.1336648292 4.982408523 1.5857874692 0 -3.2209770501 -1.7286044704 -2.1221001914 0 -3.2230140778 -3.4269060682 -1.6276933621 0 -1.6830653129 -2.638875706 -2.0601607628 0 -2.454050301 -4.0668950041 0.5831374076 0 -0.8425343925 -3.3609509598 0.2908451825 0 -1.8197170351 -2.8485173024 1.6970648581 0 -2.8954246561 4.618328089 -0.1377606186 0 -1.8598370989 3.4595467858 -0.9851132487 0 -1.4014344001 5.1747139942 -0.9157957868 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C13H24N4O3S)] 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 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0946,-.5734,.1455;-.5047,-.6309,-.3926;-2.8424,.3141,-.728;-2.07,-.3578,1.5824;2.0953,2.4593,.1005;-.123,1.5798,.176;-2.5255,-2.1292,-.1642;.3129,3.775,.7565;2.1707,-1.2226,-.8898;2.2866,-2.1831,.3079;1.7117,.156,-.4876;2.6597,-3.6085,-.1056;2.5552,1.265,-.2966;.3724,.4266,-.2137;2.7608,-4.5645,1.0847;.7722,2.5748,.3288;4.0358,1.1605,-.5358;-1.099,4.0964,.9481;-2.6606,-2.4936,-1.5889;-1.8547,-3.1588,.6548;-1.8562,4.3522,-.3552;3.1333,-1.1627,-1.4026;1.4612,-1.6404,-1.6115;1.3328,-2.1967,.8476;3.0346,-1.7946,1.0096;1.912,-3.9841,-.8156;3.6144,-3.5913,-.6459;1.8094,-4.6241,1.6243;3.026,-5.577,.7644;3.5237,-4.2296,1.7959;4.4681,.3279,.026;4.5299,2.0848,-.237;4.2438,.9795,-1.5954;.9865,4.5269,.7652;-1.5693,3.2796,1.4997;-1.1337,4.9824,1.5858;-3.221,-1.7286,-2.1221;-3.223,-3.4269,-1.6277;-1.6831,-2.6389,-2.0602;-2.4541,-4.0669,.5831;-.8425,-3.361,.2908;-1.8197,-2.8485,1.6971;-2.8954,4.6183,-.1378;-1.8598,3.4595,-.9851;-1.4014,5.1747,-.9158; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/bupirimate/ #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 bupirimate CONF41 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 41 42 43 44 45 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1169 A 1043 A 1043 1496 1169 85 85 2049.7804370780 45 45 45 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 -0.0483352437 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.679505 0.000000 1.452582 2.543701 0.000000 1.453160 2.534811 2.527059 0.000000 5.172516 4.068477 5.446938 5.242275 0.000000 2.919681 2.314327 3.132784 3.085893 2.387486 0.000000 1.643773 2.526002 2.527446 2.529050 6.517376 4.432182 0.000000 5.007831 4.626126 4.912981 4.841499 2.310521 2.312156 6.615426 0.000000 4.436869 2.784732 5.245767 4.984245 3.813475 3.774901 4.837594 5.580109 0.000000 4.670353 3.269735 5.797887 4.892416 4.651001 4.470211 4.835471 6.292567 1.539714 0.000000 3.926948 2.353835 4.563168 4.341664 2.408017 2.415328 4.824967 4.074600 1.507537 2.536663 0.000000 5.646071 4.354509 6.785804 5.982175 6.097499 5.894144 5.392398 7.795354 2.558703 1.530340 3.900745 0.000000 5.019522 3.600865 5.497619 5.249360 1.340002 2.737690 6.111543 3.526651 2.586035 3.510976 1.406364 4.878346 0.000000 2.686064 1.385429 3.257542 3.131490 2.683166 1.314208 3.864173 3.486699 2.531925 3.278253 1.393609 4.639567 2.339763 0.000000 6.354978 5.321553 7.647391 6.425004 7.123542 6.847903 5.952797 8.697548 3.926260 2.549334 5.084808 1.530024 5.994376 5.683428 0.000000 4.261873 3.525244 4.392366 4.271933 1.347599 1.347137 5.765881 1.354434 4.226174 4.993145 2.720298 6.479547 2.299057 2.251465 7.449487 0.000000 6.407201 4.883168 6.932691 6.638674 2.420149 4.240003 7.349172 4.729230 3.046801 3.866720 2.532335 4.982204 1.503427 3.750070 6.084975 3.660389 0.000000 4.841764 4.949547 4.489363 4.602701 3.688095 2.807507 6.483062 1.460607 6.508447 7.162715 5.048617 8.637351 4.787394 4.120963 9.483019 2.490031 6.098123 0.000000 2.648711 3.090107 2.942363 3.868810 7.071356 5.113401 1.476727 7.323813 5.044316 5.307403 5.229707 5.634566 6.557520 4.429128 6.389713 6.414861 7.700824 7.232088 0.000000 2.645972 3.051250 3.866389 2.958482 6.890109 5.067800 1.476788 7.265486 4.726412 4.268821 5.001254 4.600065 6.318425 4.309227 4.843994 6.315184 7.400840 7.300380 2.475100 0.000000 4.956763 5.163266 4.173452 5.097449 4.405126 3.312494 6.518654 2.504786 6.897767 7.766132 5.509623 9.155791 5.384657 4.516297 10.143833 3.245870 6.703323 1.528851 7.002440 7.578640 0.000000 5.484068 3.812858 6.192336 6.052441 4.056576 4.540560 5.872787 6.082583 1.092322 2.164216 2.144046 2.808598 2.729674 3.400308 4.230485 4.747781 2.638771 7.148173 5.947710 5.753081 7.510424 0.000000 4.107229 2.523781 4.808486 4.931034 4.487792 4.009257 4.269352 6.021004 1.094797 2.158630 2.133647 2.752709 3.371436 2.722409 4.184330 4.691156 3.953505 6.783548 4.209260 4.293879 6.963783 1.751473 0.000000 3.856811 2.714056 5.120435 3.937076 4.776858 4.102724 3.989308 6.058932 2.160933 1.095959 2.731582 2.159239 3.845361 2.988418 2.775184 4.832277 4.526706 6.747406 4.687363 3.335128 7.382754 3.061715 2.524437 0.000000 5.342925 3.980817 6.481131 5.333809 4.450179 4.695901 5.692525 6.204222 2.163657 1.096784 2.792184 2.162102 3.361052 3.676650 2.784411 4.967210 3.481805 7.196821 6.298905 5.088529 7.972805 2.495450 3.060906 1.756221 0.000000 5.348808 4.154946 6.409915 5.895515 6.510822 6.006800 4.853523 8.076719 2.774661 2.155483 4.157882 1.097325 5.313766 4.710329 2.160647 6.754872 5.572793 8.801812 4.871181 4.126958 9.160017 3.129926 2.515923 2.509242 3.063604 0.000000 6.505907 5.078881 7.546472 6.908918 6.282852 6.432997 6.329964 8.193242 2.784747 2.157717 4.205595 1.097140 4.982674 5.180823 2.161173 6.859184 4.771693 9.157368 6.439722 5.638332 9.649398 2.588788 3.061803 3.062832 2.510933 1.755382 0.000000 5.816875 5.036728 7.180430 5.766533 7.251122 6.657326 5.311757 8.575458 4.245261 2.814099 5.226767 2.178812 6.239197 5.563557 1.095457 7.387722 6.563927 9.217576 5.902912 4.063600 9.895937 4.784984 4.415231 2.592812 3.144143 2.524531 3.078773 0.000000 7.186034 6.186108 8.448087 7.340174 8.117173 7.840996 6.600667 9.737602 4.735926 3.503319 6.013425 2.183097 6.939696 6.636353 1.094566 8.468785 6.935687 10.517771 6.883491 5.448051 11.121053 4.918600 4.856951 3.781504 3.790344 2.504877 2.505612 1.768495 0.000000 6.903376 5.828204 8.218421 6.806312 7.046741 7.047794 6.696744 8.687025 4.252802 2.816510 5.266038 2.178985 5.958794 5.970751 1.095331 7.484859 5.895160 9.560914 7.260541 5.601434 10.354632 4.448402 4.750568 3.135600 2.605202 3.078534 2.525446 1.767444 1.768284 0.000000 6.625397 5.081652 7.349284 6.755655 3.190366 4.761055 7.415123 5.448115 2.919094 3.338261 2.809123 4.333977 2.154400 4.103957 5.288767 4.335849 1.093522 6.785584 7.835004 7.247847 7.505784 2.458572 3.949288 4.108426 2.743567 5.082894 4.066977 5.843482 6.123116 4.979542 0.000000 7.148200 5.722450 7.597844 7.268744 2.486245 4.698404 8.218381 4.650501 4.114731 4.852292 3.424271 5.994075 2.138996 4.476119 7.006363 3.831503 1.089871 6.093883 8.630929 8.309921 6.777712 3.722312 5.018272 5.452477 4.340408 6.634775 5.763947 7.474987 7.871914 6.709486 1.777520 0.000000 6.754103 5.156383 7.170025 7.193770 3.111583 4.750482 7.585224 5.366431 3.105603 4.177965 2.883894 5.077263 2.149381 4.147635 6.333830 4.277782 1.094847 6.688040 7.728731 7.705937 7.079773 2.420639 3.821877 4.952824 3.992886 5.539217 4.710566 6.906042 7.073792 6.257331 1.761743 1.774505 0.000000 5.990826 5.492401 5.885327 5.819733 2.438447 3.203638 7.582920 1.009486 6.098939 6.850052 4.604382 8.351177 3.772005 4.260020 9.268353 2.011688 4.724711 2.137282 8.254077 8.194780 3.060505 6.455950 6.626347 6.733018 6.649429 8.705883 8.648758 9.227984 10.307603 9.174744 5.504445 4.418565 5.363412 0.000000 4.117666 4.472805 3.921375 3.672548 4.007531 2.594877 5.739108 2.083422 6.321914 6.791873 4.946903 8.240597 4.929192 3.853002 8.969472 2.711209 6.328586 1.092146 6.637749 6.499849 2.161867 7.090281 6.562731 6.231986 6.869037 8.381038 8.870365 8.596488 10.004800 9.078263 6.880021 6.453250 6.975867 2.937275 0.000000 5.819355 5.984873 5.483264 5.421623 4.358717 3.819264 7.454814 2.058639 7.453106 8.042133 5.974107 9.542237 5.565091 5.124642 10.322830 3.317985 6.769869 1.092185 8.264425 8.225939 2.164894 8.056053 7.798523 7.626831 7.977096 9.769422 10.051496 10.047305 11.378828 10.324575 7.448280 6.617756 7.420276 2.318627 1.759793 0.000000 2.783054 3.402130 2.501918 4.114290 7.123320 5.081778 2.116000 7.145954 5.553760 6.036933 5.527603 6.494796 6.757065 4.604198 7.355805 6.361756 7.970173 6.918070 1.087926 3.409315 6.477720 6.419891 4.710794 5.456626 6.996030 5.756914 7.236822 6.908269 7.884581 8.191216 8.244139 8.841511 7.958295 8.072804 6.397438 7.946257 0.000000 3.544021 4.090544 3.866479 4.588455 8.119049 6.158785 2.076636 8.369888 5.873268 5.970680 6.203878 6.079127 7.561286 5.456672 6.667661 7.470632 8.656014 8.230826 1.090361 2.674688 8.000133 6.751305 5.013392 5.328741 6.984121 5.228632 6.909536 6.110148 7.028172 7.608087 8.717051 9.613592 8.670122 9.311731 7.582355 9.241667 1.768805 0.000000 3.049691 2.863812 3.440767 4.315258 6.703450 5.023099 2.136373 7.283936 4.269284 4.644719 4.669943 4.860027 6.026018 4.126864 5.774635 6.238433 7.033069 7.399648 1.094879 2.769656 7.198061 5.080254 3.329404 4.212560 5.691471 4.035261 5.565138 5.451036 6.227833 6.671556 7.140803 8.014890 6.959641 8.152114 6.907503 8.466331 1.788184 1.783105 0.000000 3.539080 4.069176 4.589474 3.860541 7.970012 6.122474 2.078081 8.317571 5.625643 5.108604 6.027653 5.180229 7.368522 5.367953 5.262532 7.388210 8.408073 8.283062 2.689901 1.090378 8.492318 6.602713 5.102319 4.231727 5.955761 4.585391 6.209928 4.423955 5.687200 6.101672 8.218345 9.343011 8.664490 9.258683 7.456099 9.199925 3.657060 2.426657 3.101722 0.000000 3.059270 2.834509 4.306233 3.491975 6.522476 4.994181 2.134648 7.243909 3.878929 3.343481 4.415750 3.533270 5.769637 4.009486 3.881104 6.151587 6.702606 7.490668 2.755172 1.094496 7.806271 4.848420 3.447675 2.529294 4.242952 3.033165 4.560160 3.225895 4.483369 4.699309 6.471549 7.667994 6.947536 8.110978 6.788678 8.448271 3.760831 3.058075 2.599060 1.783473 0.000000 2.767466 3.318706 4.114504 2.505928 6.785983 4.980200 2.116590 7.021697 5.025826 4.385674 5.125506 4.887976 6.327336 4.379801 4.929596 6.164630 7.439415 7.022296 3.410345 1.088006 7.487582 6.081288 4.813576 3.329376 5.014806 4.639919 5.964145 4.040837 5.638735 5.519883 7.240096 8.270190 7.890518 7.946036 6.136378 7.861708 4.219450 3.654832 3.765550 1.768518 1.787436 0.000000 5.260778 5.773640 4.344806 5.329327 5.442948 4.125251 6.757683 3.435713 7.768311 8.562211 6.423464 9.926790 6.401505 5.315529 10.854090 4.224383 7.756051 2.163009 7.262261 7.886386 1.094602 8.447840 7.766817 8.080457 8.809490 9.877919 10.489700 10.519645 11.824598 11.100917 8.523845 7.846295 8.144607 3.986609 2.496408 2.491379 6.657863 8.188590 7.604765 8.726260 8.250270 7.763859 0.000000 4.195031 4.349625 3.305320 4.605220 4.221651 2.810417 5.687770 2.802407 6.178671 7.120697 4.890515 8.435462 4.978208 3.844025 9.487858 3.071964 6.343938 2.172943 6.037028 6.818511 1.092524 6.816982 6.118079 6.748712 7.452534 8.346496 8.932896 9.252997 10.420686 9.789776 7.132482 6.578652 6.616477 3.507757 2.508204 3.075055 5.482915 7.049425 6.194976 7.711020 7.013000 6.854733 1.770091 0.000000 5.886248 5.897710 5.073152 6.107054 4.542422 3.968633 7.427994 2.773906 7.327038 8.320854 5.921395 9.710516 5.596807 5.117023 10.778589 3.610185 6.769144 2.174434 7.800101 8.492348 1.094307 7.807947 7.424560 8.057526 8.482718 9.740302 10.103174 10.619730 11.748350 10.956814 7.670061 6.722301 7.066163 2.991264 3.074798 2.523212 7.240284 8.821157 7.901966 9.421366 8.638630 8.448328 1.773953 1.776721 0.000000 C13H24N4O3S 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 0 0 0 0 0 292.2290999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;5;6;7;8;2;3;4;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0014,2.1966,-.151;.4299,.6684,.3985;-1.0193,2.732,.733;-.2263,2.1061,-1.5833;-1.9912,-2.5748,-.0164;-1.6439,-.2153,-.1258;1.4222,2.9754,.1263;-3.6904,-1.1483,-.6618;1.6259,-1.7947,.9058;2.5678,-1.7023,-.3087;.1726,-1.6678,.5257;4.0473,-1.7347,.0811;-.7171,-2.7447,.362;-.4017,-.4292,.2463;4.9815,-1.6289,-1.126;-2.4101,-1.316,-.2529;-.2728,-4.1593,.6109;-4.3293,.1503,-.8585;1.7692,3.2072,1.5428;2.5644,2.548,-.7065;-4.7302,.8445,.4433;1.7963,-2.7393,1.4271;1.8821,-1,1.6138;2.3541,-.7771,-.856;2.3493,-2.5277,-.9971;4.2535,-.9125,.778;4.2578,-2.6616,.6291;4.8131,-.6955,-1.6741;6.0329,-1.6517,-.8225;4.8185,-2.4565,-1.8247;.6274,-4.3965,.0371;-1.0643,-4.8551,.3333;-.0317,-4.3077,1.6685;-4.2682,-1.976,-.6512;-3.6508,.7883,-1.429;-5.21,-.0261,-1.4799;.9051,3.5842,2.0858;2.5496,3.9685,1.5598;2.142,2.2945,2.019;3.3124,3.3398,-.6564;2.9987,1.6132,-.3383;2.2534,2.4305,-1.7424;-5.2305,1.7927,.2226;-3.8519,1.0596,1.0564;-5.4176,.2205,1.0227; 0.3100244 0.2389639 0.1493044 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= 1043 RedAO= T EigKep= 1.65D-06 NBF= 1043 NBsUse= 1041 1.00D-06 EigRej= 6.65D-07 NBFU= 1041 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= 1157 1157 1157 1157 1157 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1353.03837466646 -1353.15054777421 -0.112173107752 -1353.14659535688 0.003952417332 -1353.15367876985 -0.007083412966 -1353.15382582713 -0.000147057282 -1353.15384081959 -0.000014992465 -1353.15384309809 -0.000002278492 -1353.15384319991 -0.000000101819 -1353.15384322967 -0.000000029769 -1353.15384323087 -0.000000001195 -1353.15384323089 -0.000000000019 -1353.15384323087 0.000000000013 -1353.15384323 12 1.348008364167e+03 -7.272541901632e+03 2.521649591084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321867357 LenY= 11320499627 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. PT13609.800S 2022-07-19T22:44:41.000 -89.09109 -19.19173 -19.14441 -19.14426 -14.36901 -14.32819 -14.30920 -14.30320 -10.28195 -10.27357 -10.22680 -10.20358 -10.20352 -10.19641 -10.17750 -10.16773 -10.16150 -10.15826 -10.15800 -10.15038 -10.14981 -8.14279 -6.10778 -6.10506 -6.10445 -1.16135 -1.07292 -1.03275 -1.00192 -0.95563 -0.91783 -0.89096 -0.81897 -0.78247 -0.75132 -0.73863 -0.72822 -0.72674 -0.70411 -0.66121 -0.65296 -0.62001 -0.61558 -0.58253 -0.57613 -0.56005 -0.54375 -0.52538 -0.51324 -0.50496 -0.47612 -0.47212 -0.46611 -0.46290 -0.45563 -0.45235 -0.43878 -0.43028 -0.42676 -0.42382 -0.41484 -0.41385 -0.40851 -0.40689 -0.39524 -0.39156 -0.38902 -0.38322 -0.37796 -0.37282 -0.36763 -0.35704 -0.35053 -0.34704 -0.34302 -0.34255 -0.33439 -0.33193 -0.32124 -0.31174 -0.29844 -0.29104 -0.28267 -0.26098 -0.21667 -0.03051 -0.00667 0.00107 0.00847 0.01217 0.01585 0.01896 0.02638 0.02926 0.03418 0.03468 0.03759 0.04278 0.04728 0.05117 0.05328 0.06252 0.06464 0.06606 0.06841 0.06959 0.07200 0.07441 0.07734 0.08246 0.08345 0.08733 0.08878 0.09316 0.09750 0.10001 0.10289 0.10669 0.10775 0.10929 0.11376 0.11689 0.12381 0.12534 0.12779 0.13395 0.13577 0.14141 0.14311 0.14645 0.14729 0.15420 0.15509 0.15853 0.16331 0.16589 0.16901 0.17122 0.17475 0.17731 0.18030 0.18090 0.18569 0.18743 0.19133 0.19455 0.19653 0.19969 0.20064 0.20422 0.20545 0.20713 0.21039 0.21477 0.21922 0.22177 0.22211 0.22588 0.22719 0.23096 0.23473 0.23700 0.23814 0.24365 0.24409 0.24878 0.25060 0.25247 0.25702 0.25995 0.26176 0.26638 0.26722 0.27096 0.27231 0.27437 0.27680 0.28002 0.28228 0.28496 0.28776 0.28954 0.29495 0.29946 0.30138 0.30384 0.30705 0.30952 0.31360 0.31984 0.32090 0.32313 0.32793 0.33315 0.33345 0.33583 0.33920 0.34360 0.34394 0.34829 0.35177 0.35412 0.35731 0.35831 0.36110 0.36618 0.36891 0.37283 0.37553 0.38129 0.38574 0.38797 0.39137 0.39239 0.39470 0.40198 0.40720 0.41109 0.41225 0.41719 0.42001 0.42352 0.42632 0.43151 0.43550 0.43575 0.43823 0.44508 0.45303 0.45912 0.46338 0.46560 0.47105 0.47959 0.48111 0.48526 0.48991 0.49112 0.49715 0.50054 0.50886 0.51446 0.51531 0.52403 0.52763 0.53116 0.53377 0.53529 0.54324 0.54906 0.55437 0.56099 0.56436 0.56971 0.57109 0.57500 0.57746 0.58300 0.58551 0.59179 0.59490 0.59806 0.60182 0.60892 0.61212 0.61569 0.61991 0.62219 0.62718 0.63169 0.63637 0.63700 0.63970 0.64571 0.65037 0.65284 0.65514 0.65805 0.66377 0.66734 0.66852 0.67095 0.67790 0.68032 0.68307 0.68587 0.68698 0.69201 0.69845 0.70133 0.70449 0.70841 0.71227 0.71541 0.71721 0.72367 0.72764 0.72885 0.72925 0.73798 0.74325 0.74584 0.74832 0.74878 0.75319 0.75847 0.76099 0.76752 0.77439 0.77732 0.78064 0.78529 0.79351 0.79421 0.79965 0.80256 0.80840 0.81918 0.82443 0.82639 0.82870 0.83677 0.84334 0.84814 0.85388 0.85888 0.86468 0.86815 0.87380 0.88187 0.88511 0.88997 0.89727 0.90371 0.90782 0.91458 0.92009 0.92408 0.93255 0.93555 0.93887 0.94423 0.94596 0.94756 0.95335 0.96004 0.96565 0.97190 0.97470 0.97982 0.98692 0.99445 1.00523 1.01052 1.01281 1.02194 1.02388 1.03328 1.03745 1.04367 1.04428 1.05945 1.06643 1.06790 1.07279 1.07498 1.08076 1.08410 1.08807 1.09643 1.09875 1.10239 1.10702 1.11011 1.11711 1.12087 1.12340 1.12783 1.13068 1.13605 1.14112 1.14391 1.14878 1.15154 1.15494 1.16042 1.16758 1.17230 1.17791 1.18050 1.18627 1.18793 1.19074 1.19375 1.19442 1.19942 1.20606 1.20950 1.21186 1.21565 1.22311 1.22857 1.23235 1.23454 1.24128 1.24677 1.24874 1.25041 1.25666 1.26329 1.26621 1.26947 1.27709 1.27832 1.28630 1.28745 1.29072 1.29589 1.29886 1.30872 1.31190 1.31419 1.31518 1.32254 1.33060 1.33680 1.34620 1.34965 1.35475 1.36339 1.36399 1.36819 1.37465 1.38134 1.38376 1.39158 1.39278 1.39960 1.40258 1.41082 1.41325 1.41886 1.41971 1.42607 1.43020 1.43622 1.44167 1.44827 1.45365 1.45556 1.46033 1.46746 1.47087 1.47394 1.47727 1.48050 1.48980 1.49322 1.50406 1.51345 1.51798 1.52258 1.53224 1.54042 1.54890 1.55035 1.55589 1.56374 1.57085 1.57828 1.58410 1.58758 1.59976 1.60214 1.60981 1.61750 1.61875 1.62243 1.63698 1.64545 1.64898 1.65777 1.66579 1.67414 1.69041 1.69276 1.69608 1.71844 1.72369 1.73876 1.74141 1.74824 1.75970 1.76806 1.77089 1.77952 1.79384 1.79909 1.80508 1.81394 1.82839 1.83114 1.83961 1.84898 1.85115 1.86222 1.86880 1.87594 1.88249 1.88646 1.90235 1.90912 1.91728 1.92802 1.93672 1.94113 1.94611 1.95152 1.95615 1.97014 1.97971 1.98746 1.99067 1.99847 2.00029 2.01126 2.02330 2.03026 2.03838 2.05166 2.05844 2.05951 2.06869 2.07239 2.08207 2.08517 2.08801 2.10053 2.11176 2.11476 2.13015 2.14127 2.15068 2.15872 2.16131 2.17173 2.17595 2.18308 2.19521 2.20981 2.21443 2.22198 2.22837 2.24101 2.25359 2.26068 2.26409 2.27883 2.29242 2.29686 2.31071 2.32014 2.32282 2.34176 2.34782 2.35858 2.37199 2.37582 2.40375 2.40838 2.42769 2.43531 2.44859 2.46396 2.46911 2.47974 2.48886 2.50825 2.52584 2.53033 2.55326 2.55808 2.57429 2.58329 2.60353 2.61534 2.63602 2.65139 2.66283 2.69368 2.69471 2.69938 2.71244 2.74250 2.75109 2.76855 2.77368 2.77534 2.78461 2.79498 2.80222 2.80609 2.81543 2.82846 2.83226 2.84285 2.85580 2.86684 2.87537 2.87780 2.88788 2.90307 2.91310 2.92426 2.93047 2.93580 2.94538 2.94873 2.95633 2.96189 2.96750 2.96936 2.97731 2.98745 2.99309 2.99594 2.99819 3.00708 3.01201 3.02403 3.03150 3.04166 3.05559 3.06171 3.07077 3.07558 3.08373 3.10457 3.10939 3.11753 3.12354 3.13485 3.13819 3.14898 3.15714 3.16431 3.17323 3.19301 3.19824 3.20582 3.21140 3.21787 3.22720 3.23345 3.24808 3.25404 3.25704 3.26039 3.26572 3.27135 3.28060 3.28279 3.28711 3.29948 3.30371 3.30784 3.31126 3.31551 3.32242 3.33038 3.33295 3.34098 3.34553 3.36716 3.36991 3.38268 3.39107 3.40103 3.40795 3.41449 3.42177 3.42657 3.45907 3.47009 3.48522 3.49858 3.50458 3.51425 3.51784 3.53322 3.54357 3.54581 3.55064 3.56225 3.56356 3.56739 3.57766 3.59017 3.59378 3.60325 3.60812 3.61448 3.61822 3.63057 3.63732 3.64997 3.65235 3.65896 3.66814 3.67920 3.68182 3.69402 3.69834 3.69980 3.71353 3.72154 3.73342 3.75265 3.75353 3.76958 3.78351 3.79516 3.80021 3.80645 3.82896 3.83840 3.84645 3.85740 3.86323 3.88294 3.88908 3.90767 3.91302 3.92898 3.93426 3.94481 3.95716 3.95913 3.97080 3.97858 3.98363 4.00115 4.01534 4.03464 4.05579 4.07234 4.09619 4.10198 4.10558 4.12516 4.12983 4.13500 4.15334 4.16141 4.17096 4.17493 4.19795 4.20653 4.21304 4.21681 4.22497 4.23047 4.24920 4.26502 4.27479 4.28974 4.29728 4.30836 4.31258 4.31762 4.32388 4.32582 4.33041 4.33443 4.34019 4.34170 4.34687 4.35404 4.35779 4.36667 4.37967 4.38349 4.39402 4.39496 4.39901 4.41157 4.42620 4.43192 4.43917 4.44278 4.44564 4.46606 4.46832 4.47610 4.49764 4.50658 4.50751 4.51571 4.52656 4.53017 4.53356 4.54237 4.55059 4.55851 4.56709 4.57137 4.57981 4.58377 4.59405 4.60401 4.60747 4.61388 4.62902 4.63251 4.63924 4.66245 4.66641 4.67787 4.68343 4.68704 4.69431 4.70959 4.71793 4.72758 4.74532 4.76221 4.78083 4.78339 4.80017 4.80553 4.81147 4.83694 4.84494 4.85975 4.87397 4.88455 4.90217 4.92462 4.92966 4.94083 4.94432 4.95762 4.96738 4.97713 5.00228 5.03339 5.03475 5.04882 5.06560 5.07572 5.07972 5.10315 5.12801 5.16236 5.18748 5.19227 5.20943 5.23078 5.25386 5.26476 5.28992 5.30702 5.32671 5.34292 5.34708 5.35254 5.39062 5.42137 5.42608 5.44897 5.48142 5.51254 5.51689 5.54500 5.55645 5.57287 5.58551 5.62465 5.62860 5.64311 5.71464 5.72499 5.74341 5.74710 5.75455 5.76714 5.77897 5.78374 5.79209 5.79516 5.80101 5.80672 5.80999 5.81141 5.81895 5.82988 5.84177 5.84532 5.85914 5.86968 5.89446 5.93041 5.93783 5.94429 6.00810 6.06088 6.09745 6.21364 6.30032 6.37035 6.50013 6.57864 6.59895 6.65495 6.80684 7.06352 7.16197 7.17131 7.19837 7.22510 7.23708 7.24319 7.24928 7.26737 7.28905 7.31966 7.32677 7.32981 7.34161 7.35293 7.37123 7.37562 7.37979 7.39524 7.42707 7.44759 7.45511 7.49287 7.51137 7.54884 7.58629 7.61537 7.62098 7.64671 7.67047 7.69895 7.71662 7.73405 7.76644 7.79394 7.81136 7.89554 7.90138 7.92787 7.93015 7.93688 7.95700 7.95869 7.98338 8.03375 8.03790 8.07863 8.08948 8.09511 8.09948 8.12451 8.15203 8.20324 8.22422 8.26161 8.26956 8.27619 8.29415 8.35546 8.39759 8.42201 8.48898 8.57189 8.64302 8.69353 8.88740 9.20114 10.38464 10.39984 10.42307 10.45891 10.49785 10.51875 10.60108 10.61795 10.66261 10.74672 10.76110 10.83787 10.97217 10.99118 11.16503 11.17984 11.25056 11.41686 11.49356 11.71155 14.33082 14.34048 14.37298 14.38522 14.41996 14.43572 14.46474 14.48769 14.50599 14.53385 14.54433 14.65056 14.77253 14.79806 15.06230 17.76792 18.02903 18.16436 24.27431 24.30594 24.32040 24.32543 24.40133 24.43179 24.49513 24.51694 24.53912 24.67463 25.20172 25.23388 25.53620 35.84405 36.16229 36.31923 36.42174 50.05563 50.18916 50.25208 190.28532 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 41 42 43 44 45 S O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.200913 -0.494316 -0.589104 -0.617077 -1.172925 -0.948318 -0.704134 -0.872365 -0.354685 -0.488039 0.466115 -0.140293 0.578440 0.581205 -0.596894 1.332511 -0.697773 0.059274 -0.091466 -0.164169 -0.420177 0.150458 0.171254 0.196318 0.157378 0.154747 0.144546 0.156637 0.146245 0.156272 0.190788 0.157258 0.190679 0.259203 0.176932 0.139323 0.181748 0.163864 0.183026 0.167558 0.230107 0.185236 0.149001 0.175211 0.149487 -0.00000 4.9576 -1.5514 2.0778 5.5948 -112.4172 -132.1314 -137.8194 11.5257 5.5123 2.7379 15.0388 -4.6754 -10.3634 11.5257 5.5123 2.7379 -73.1167 18.1076 10.7862 62.1965 27.3813 -17.6634 5.5775 9.7169 21.5238 4.2283 -5093.3833 -3875.2591 -664.3668 177.8059 138.1415 98.2840 23.9013 18.1095 18.4607 -1509.7750 -1044.7906 -754.8197 4.0775 38.5220 31.8736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-07-19T00:00:00.000 0 Single Point bupirimate CONF41octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1353.1538432 RMSD=2.203e-09 Dipole=1.0468347,-1.7437395,-0.8418398 Quadrupole=-6.5422719,14.0557862,-7.5135143,4.3522218,1.1344471,4.8950886 PG=C01 [X(C13H24N4O3S1)] 0 -2.0946012561 -0.5734159888 0.1455428425 0 -0.5046778736 -0.6308918849 -0.3925808487 0 -2.8423774749 0.3141289446 -0.7280071663 0 -2.0699632344 -0.357753435 1.5823992127 0 2.0953222864 2.4593119978 0.1005135208 0 -0.1229704706 1.5797863633 0.176023984 0 -2.5254946652 -2.129169689 -0.1642169203 0 0.3128930606 3.7750409932 0.7564936598 0 2.1706549449 -1.222550419 -0.8898421204 0 2.2865709751 -2.1831259234 0.3078965188 0 1.7117100398 0.155955045 -0.4876491918 0 2.6596824592 -3.6085129025 -0.1056265474 0 2.5551765098 1.2649738682 -0.2965958976 0 0.3723501757 0.4265837533 -0.2137493024 0 2.7608410271 -4.5644533539 1.0847176424 0 0.7722318226 2.5747971643 0.3288098234 0 4.0357683043 1.1605197156 -0.5358266709 0 -1.0989815161 4.0964213364 0.9480634357 0 -2.660587022 -2.4936016402 -1.5888790723 0 -1.8547463185 -3.158809727 0.6548320499 0 -1.8561751639 4.3522170619 -0.3552444331 0 3.1333152959 -1.1627265137 -1.4025542649 0 1.461226845 -1.6403669046 -1.6114529247 0 1.3327852583 -2.1967414484 0.8475570248 0 3.0346407607 -1.7945564378 1.0095658581 0 1.9120189761 -3.9841324309 -0.8155776677 0 3.6144348992 -3.5912614308 -0.6458723301 0 1.8093753461 -4.6241191185 1.6243280159 0 3.0260149549 -5.5769533704 0.7644048831 0 3.5236742862 -4.2296438593 1.795870676 0 4.4681093613 0.327934464 0.0260223016 0 4.5299217848 2.0848069756 -0.2369551369 0 4.2438228894 0.9794890989 -1.5953691372 0 0.9865045873 4.526861373 0.7651841143 0 -1.5693394783 3.2795736239 1.4997025262 0 -1.1336648292 4.982408523 1.5857874692 0 -3.2209770501 -1.7286044704 -2.1221001914 0 -3.2230140778 -3.4269060682 -1.6276933621 0 -1.6830653129 -2.638875706 -2.0601607628 0 -2.454050301 -4.0668950041 0.5831374076 0 -0.8425343925 -3.3609509598 0.2908451825 0 -1.8197170351 -2.8485173024 1.6970648581 0 -2.8954246561 4.618328089 -0.1377606186 0 -1.8598370989 3.4595467858 -0.9851132487 0 -1.4014344001 5.1747139942 -0.9157957868