Gaussian 16 GINC-GARGANTILLA APULGAR Optimization Triflumezopyrim CONF3 octanol EM64L-G16RevC.01 7-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C20H13F3N4O2)] C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 385.2348095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3544,-.245,-2.477;5.4774,1.5314,-2.0347;5.9363,-.2987,-1.016;-.6147,1.9518,.902;1.2898,-2.3286,.6485;-1.9037,.091,1.0242;-.9807,-2.0382,.7786;-6.0132,1.5545,-.9942;-4.0776,1.5315,-2.3433;-2.0696,-1.2434,.9233;.4862,-.1176,.7785;-3.0669,.9446,1.2373;-.6427,.7278,.8982;.3927,-1.5049,.7297;1.8232,.5055,.7097;-3.3375,-1.8487,.9586;-1.1037,-3.3891,.6778;-3.8835,1.1721,-.0015;2.6996,.2059,-.3341;-3.4561,-3.2072,.8555;2.2409,1.4068,1.6876;-2.314,-4.0015,.7122;3.9554,.7936,-.3924;3.4942,1.9966,1.6248;4.3598,1.6933,.5884;-5.2615,1.3128,.07;-3.3349,1.2944,-1.2703;4.9196,.4442,-1.4821;-5.3811,1.6531,-2.1526;-2.6938,1.8965,1.6081;-3.6831,.5307,2.0362;-4.2257,-1.2478,1.0598;-.1761,-3.9273,.5699;2.3814,-.4823,-1.1053;-4.4387,-3.6582,.8807;1.5865,1.6423,2.5167;-2.3734,-5.0759,.6269;3.7992,2.6941,2.3937;5.3377,2.1569,.5536;-5.7744,1.2229,1.0233;-2.2679,1.1944,-1.4386;-5.9893,1.8504,-3.0276; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5529913/Gau-2359610.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5529913/" chk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/octanol/CONF3/ #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 Triflumezopyrim CONF3 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 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3358 1.3411 1.3427 1.2244 1.2206 1.3484 1.4585 1.4183 1.3558 1.4742 1.3603 1.3252 1.3233 1.3263 1.323 1.4054 1.4154 1.3913 1.4767 1.501 1.0876 1.0906 1.3955 1.3939 1.3675 1.0772 1.3569 1.0779 1.3871 1.3877 1.3876 1.0815 1.3985 1.0815 1.3865 1.0822 1.0795 1.3911 1.4964 1.3841 1.082 1.0827 1.0862 1.0848 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.476 123.1626 117.3405 122.663 121.167 116.1689 116.4652 116.844 119.2974 122.3627 118.3397 123.0208 118.3008 118.6776 113.702 106.7654 109.6046 109.597 110.7785 106.0362 117.9692 125.3844 116.6465 116.2811 128.7503 114.9681 120.8596 120.7566 118.3838 120.2809 120.3984 119.3191 121.7986 115.1841 123.0172 120.8822 123.5645 115.5284 120.5863 119.0243 120.385 120.0701 119.4288 120.5004 120.9388 119.8034 119.2524 118.3426 119.7497 121.9076 120.4914 120.9867 118.4939 120.3988 119.7971 119.8033 119.2 121.1224 119.6775 122.7269 116.8757 120.397 122.2779 116.2196 121.5015 106.6969 107.0637 112.9656 106.0623 112.2585 111.3697 126.1563 116.8947 116.9489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 -177.3873 2.7905 4.3211 -175.5011 -77.209 161.8058 47.377 101.181 -19.8042 -134.233 174.4018 -5.6284 -3.9239 176.0459 0.1709 -179.9996 179.7775 -0.3931 177.2617 -2.9482 -2.3633 177.4269 0.234 -179.766 179.865 -0.135 0.2534 -179.5379 0.0896 179.979 0.2251 179.8767 -0.3254 179.7852 -179.8539 0.5991 0.3222 -179.2248 -177.5159 2.5168 2.8155 -177.1518 -178.7967 1.4446 0.8708 -178.8879 -126.4667 53.6023 53.8499 -126.081 146.1883 -35.7068 -94.4254 83.6794 22.236 -159.6592 -179.926 0.8408 0.0065 -179.2267 -179.8364 1.0106 0.231 -178.922 -0.0904 -179.7777 179.4614 -0.2258 0.0088 179.8525 -179.9912 -0.1475 177.9217 -2.2941 -0.3283 179.4558 -178.1208 2.2457 0.0768 -179.5567 -0.119 177.9276 179.1037 -2.8496 -0.0759 -179.9161 179.6079 -0.2322 -0.3588 179.9652 178.7988 -0.8771 -0.0047 179.9277 -178.0993 1.8331 12.3812 133.0855 -108.1521 -169.534 -48.8297 69.9327 0.2411 -179.6923 179.9171 -0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 745 A 716 A 1148 745 2668.4111654347 42 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= 716 RedAO= T EigKep= 1.29D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 7.98D-07 NBFU= 712 Berny optimization. local minimum Step number 32 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00210 0.00552 0.00933 0.01089 0.01397 0.01499 0.01583 0.01648 0.01803 0.01846 0.01922 0.02010 0.02064 0.02193 0.02218 0.02226 0.02237 0.02250 0.02265 0.02278 0.02300 0.02322 0.02344 0.02382 0.02412 0.02421 0.02471 0.02477 0.02539 0.02604 0.02711 0.02944 0.03979 0.04689 0.05806 0.06636 0.10276 0.10801 0.11769 0.13652 0.15588 0.15729 0.15831 0.15986 0.15997 0.16003 0.16006 0.16011 0.16046 0.16115 0.16180 0.20966 0.21701 0.21995 0.22549 0.22710 0.23125 0.23187 0.23477 0.23669 0.24066 0.24400 0.24650 0.24737 0.24902 0.25030 0.25273 0.25466 0.25623 0.26411 0.28049 0.28835 0.30560 0.31987 0.32731 0.34526 0.34742 0.34930 0.35146 0.35275 0.35526 0.35669 0.35704 0.35760 0.35818 0.35978 0.36069 0.36072 0.36313 0.37122 0.37676 0.39450 0.40055 0.42258 0.42763 0.43379 0.44036 0.44534 0.45142 0.46190 0.46780 0.47651 0.47914 0.48087 0.48768 0.49391 0.50313 0.52378 0.52804 0.54799 0.55946 0.56473 0.57092 0.57720 0.59398 0.60833 0.63603 0.92621 0.94640 -2.10117690e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.56329 2.56262 2.58047 2.33581 2.32742 2.56957 2.78611 2.70694 2.58712 2.81709 2.58841 2.52746 2.52243 2.52799 2.52265 2.66645 2.69135 2.64442 2.80381 2.85263 2.05663 2.05997 2.64544 2.65060 2.59798 2.03642 2.57735 2.03887 2.63224 2.63407 2.63374 2.04436 2.65342 2.04725 2.63095 2.04594 2.04331 2.63665 2.83281 2.63077 2.04855 2.04638 2.05383 2.05093 2.05023 2.09104 2.15068 2.04114 2.14270 2.11077 2.02971 2.03003 2.03392 2.07489 2.14238 2.06591 2.14097 2.07392 2.06828 1.98593 1.84814 1.90673 1.91015 1.93616 1.87139 2.05425 2.18576 2.04316 2.02723 2.24517 2.01078 2.10506 2.11280 2.06530 2.10029 2.09312 2.08972 2.12489 1.99513 2.16317 2.11294 2.14721 2.02279 2.10042 2.09142 2.09134 2.09578 2.08520 2.10219 2.11237 2.08396 2.08685 2.06866 2.08770 2.12682 2.11263 2.07973 2.08979 2.10203 2.09096 2.09020 2.07360 2.10392 2.10566 2.13995 2.03843 2.10480 2.13531 2.03428 2.11358 1.86111 1.84733 1.97019 1.84797 1.96930 1.95845 2.20435 2.03957 2.03926 -3.09921 0.04684 0.07080 -3.06633 -1.35998 2.82453 0.81424 1.75493 -0.34374 -2.35403 3.04963 -0.08715 -0.06429 3.08211 -0.00551 3.13182 3.13396 -0.01189 3.10440 -0.03836 -0.03516 3.10527 0.00554 -3.13716 -3.13805 0.00244 0.00496 -3.13402 0.00227 3.14051 0.00325 3.14075 -0.00631 3.13864 -3.13574 0.01659 0.01030 -3.12056 -3.09818 0.03820 0.03956 -3.10725 -3.12328 0.01966 0.02216 -3.11809 -2.30243 0.84687 0.83547 -2.29841 2.54497 -0.62132 -1.67484 1.44206 0.38664 -2.77965 -3.13625 0.00965 -0.00215 -3.13945 3.13350 -0.00629 -0.00056 -3.14035 -0.00232 -3.13980 3.12856 -0.00892 0.00272 3.13964 -3.13766 -0.00074 3.11115 -0.03316 -0.00742 3.13146 -3.11498 0.03089 0.00310 -3.13422 0.00598 3.09870 -3.13991 -0.04719 -0.00420 -3.14101 3.13324 -0.00358 -0.00047 -3.13939 3.13931 0.00039 -0.00692 3.13738 -3.09936 0.04494 0.57857 2.69017 -1.50712 -2.61125 -0.49964 1.58625 0.00416 -3.14015 -3.14011 -0.00123 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00004 0.00008 -0.00005 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00004 0.00004 -0.00006 0.00002 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00024 0.00017 0.00019 0.00012 -0.00013 -0.00016 -0.00012 -0.00009 -0.00011 -0.00007 -0.00001 -0.00015 -0.00006 -0.00020 -0.00005 0.00001 -0.00009 -0.00003 -0.00002 -0.00011 0.00002 -0.00007 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00010 -0.00006 -0.00003 0.00002 -0.00007 0.00006 0.00003 0.00010 0.00005 0.00003 -0.00002 -0.00018 -0.00003 -0.00010 0.00005 0.00004 0.00015 -0.00004 0.00007 -0.00006 0.00004 0.00002 0.00013 0.00008 -0.00007 0.00007 -0.00007 0.00004 -0.00010 0.00004 -0.00001 -0.00006 -0.00011 -0.00004 -0.00009 0.00006 0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00003 0.00008 0.00016 0.00006 0.00015 -0.00008 0.00001 0.00002 0.00002 0.00007 0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00003 0.00002 -0.00004 -0.00011 -0.00018 -0.00016 -0.00011 -0.00017 -0.00015 -0.00002 0.00004 -0.00002 0.00004 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00004 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00007 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00006 0.00011 0.00010 0.00014 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00006 -0.00010 0.00001 -0.00006 0.00004 -0.00010 -0.00014 -0.00001 -0.00005 -0.00003 -0.00000 -0.00011 -0.00009 0.00002 -0.00001 0.00010 0.00007 0.00000 0.00011 0.00002 0.00009 -0.00003 0.00003 -0.00001 -0.00007 0.00000 0.00006 0.00005 0.00010 -0.00001 -0.00012 -0.00001 -0.00012 0.00014 0.00012 0.00015 0.00012 0.00009 -0.00003 0.00009 -0.00003 -0.00007 0.00004 -0.00005 0.00006 -0.00003 0.00008 -0.00005 -0.00001 0.00006 0.00011 0.00003 0.00008 -0.00008 -0.00004 -0.00000 0.00002 -0.00006 -0.00004 0.00003 -0.00001 0.00006 0.00002 0.00006 -0.00005 -0.00004 -0.00014 -0.00005 -0.00011 0.00005 -0.00001 -0.00000 -0.00003 -0.00004 -0.00008 -0.00003 -0.00000 -0.00005 -0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00006 0.00004 0.00012 0.00008 0.00001 0.00009 0.00005 0.00003 -0.00004 0.00003 -0.00004 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00031 0.00028 0.00029 0.00026 -0.00014 -0.00016 -0.00015 -0.00013 -0.00014 -0.00013 -0.00011 -0.00014 -0.00013 -0.00016 -0.00016 -0.00013 -0.00011 -0.00008 -0.00004 -0.00011 -0.00009 -0.00016 0.00003 0.00002 0.00007 0.00006 -0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00004 0.00010 0.00011 0.00008 0.00008 -0.00019 -0.00015 -0.00010 -0.00007 0.00019 0.00027 0.00011 0.00019 0.00003 0.00002 0.00011 0.00010 0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00005 0.00002 0.00001 -0.00002 0.00005 0.00002 0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00004 -0.00002 -0.00005 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00007 -0.00005 -0.00007 -0.00009 -0.00008 -0.00010 0.00001 -0.00000 0.00001 -0.00000 2.56325 2.56263 2.58049 2.33582 2.32743 2.56958 2.78613 2.70693 2.58713 2.81706 2.58841 2.52746 2.52243 2.52799 2.52264 2.66645 2.69134 2.64442 2.80381 2.85263 2.05664 2.05998 2.64543 2.65060 2.59798 2.03642 2.57735 2.03887 2.63224 2.63407 2.63374 2.04437 2.65342 2.04725 2.63095 2.04594 2.04331 2.63665 2.83280 2.63077 2.04855 2.04638 2.05383 2.05092 2.05023 2.09105 2.15067 2.04113 2.14270 2.11077 2.02971 2.03002 2.03392 2.07488 2.14239 2.06591 2.14097 2.07394 2.06827 1.98598 1.84813 1.90671 1.91014 1.93614 1.87140 2.05426 2.18576 2.04316 2.02724 2.24516 2.01078 2.10504 2.11281 2.06531 2.10029 2.09312 2.08972 2.12489 1.99512 2.16317 2.11293 2.14724 2.02278 2.10042 2.09141 2.09135 2.09578 2.08520 2.10219 2.11237 2.08396 2.08686 2.06866 2.08770 2.12682 2.11262 2.07974 2.08979 2.10202 2.09096 2.09020 2.07361 2.10392 2.10565 2.13996 2.03843 2.10480 2.13531 2.03427 2.11360 1.86111 1.84733 1.97020 1.84796 1.96930 1.95845 2.20435 2.03957 2.03926 -3.09891 0.04712 0.07109 -3.06606 -1.36013 2.82437 0.81409 1.75481 -0.34388 -2.35416 3.04952 -0.08729 -0.06442 3.08195 -0.00566 3.13169 3.13386 -0.01198 3.10436 -0.03847 -0.03525 3.10510 0.00556 -3.13714 -3.13797 0.00251 0.00494 -3.13401 0.00224 3.14056 0.00324 3.14070 -0.00626 3.13860 -3.13564 0.01669 0.01037 -3.12048 -3.09836 0.03805 0.03946 -3.10732 -3.12309 0.01993 0.02226 -3.11790 -2.30240 0.84689 0.83558 -2.29832 2.54498 -0.62135 -1.67481 1.44204 0.38666 -2.77968 -3.13625 0.00963 -0.00215 -3.13945 3.13349 -0.00630 -0.00058 -3.14037 -0.00234 -3.13980 3.12854 -0.00893 0.00275 3.13965 -3.13762 -0.00072 3.11116 -0.03318 -0.00738 3.13148 -3.11497 0.03094 0.00306 -3.13422 0.00600 3.09869 -3.13989 -0.04719 -0.00424 -3.14103 3.13319 -0.00360 -0.00046 -3.13938 3.13933 0.00040 -0.00694 3.13737 -3.09936 0.04496 0.57850 2.69012 -1.50719 -2.61134 -0.49972 1.58615 0.00416 -3.14015 -3.14009 -0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001401 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.360563e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3564 1.3561 1.3655 1.2361 1.2316 1.3598 1.4743 1.4325 1.369 1.4907 1.3697 1.3375 1.3348 1.3378 1.3349 1.411 1.4242 1.3994 1.4837 1.5095 1.0883 1.0901 1.3999 1.4026 1.3748 1.0776 1.3639 1.0789 1.3929 1.3939 1.3937 1.0818 1.4041 1.0834 1.3922 1.0827 1.0813 1.3953 1.4991 1.3921 1.084 1.0829 1.0868 1.0853 1.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.8079 123.2247 116.9485 122.7679 120.9382 116.2938 116.3119 116.5348 118.8822 122.7495 118.3678 122.6686 118.8271 118.504 113.7857 105.8905 109.2478 109.4434 110.9335 107.2228 117.7 125.2347 117.0647 116.1519 128.6386 115.2094 120.6111 121.0544 118.3331 120.338 119.927 119.7321 121.7474 114.3123 123.9403 121.0626 123.0263 115.8971 120.345 119.8294 119.8252 120.0795 119.4732 120.4468 121.0302 119.4023 119.5674 118.5255 119.6161 121.8578 121.0448 119.1598 119.7364 120.4373 119.8029 119.7597 118.8087 120.5456 120.6455 122.61 116.7935 120.5964 122.3444 116.5558 121.0994 106.6336 105.8441 112.8838 105.881 112.8326 112.2111 126.3 116.8586 116.8411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 -177.5719 2.6839 4.0567 -175.6875 -77.9214 161.8335 46.6523 100.5503 -19.6948 -134.876 174.7309 -4.9934 -3.6838 176.5919 -0.3154 179.4401 179.5629 -0.6815 177.8692 -2.1978 -2.0144 177.9186 0.3172 -179.7459 -179.7969 0.14 0.284 -179.5661 0.1303 179.9378 0.1862 179.9516 -0.3616 179.8309 -179.6646 0.9504 0.5899 -178.7951 -177.5124 2.1888 2.2668 -178.032 -178.9506 1.1264 1.2695 -178.6534 -131.9194 48.5222 47.8691 -131.6894 145.8162 -35.5989 -95.961 82.6238 22.1526 -159.2625 -179.6937 0.5527 -0.1234 -179.8771 179.5361 -0.3602 -0.0322 -179.9285 -0.1331 -179.8972 179.2532 -0.5109 0.1557 179.8881 -179.775 -0.0425 178.2558 -1.8997 -0.4253 179.4192 -178.4751 1.77 0.1774 -179.5775 0.3427 177.5424 -179.9036 -2.7039 -0.2405 -179.9666 179.5212 -0.2049 -0.027 -179.874 179.8692 0.0222 -0.3965 179.7587 -177.5802 2.5749 33.1495 154.1356 -86.3517 -149.6135 -28.6275 90.8853 0.2381 -179.9173 -179.9149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456463917 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3544,-.245,-2.477;5.4774,1.5314,-2.0347;5.9363,-.2987,-1.016;-.6147,1.9518,.902;1.2898,-2.3286,.6485;-1.9037,.091,1.0242;-.9807,-2.0382,.7786;-6.0132,1.5545,-.9942;-4.0776,1.5315,-2.3433;-2.0696,-1.2434,.9233;.4862,-.1176,.7785;-3.0669,.9446,1.2373;-.6427,.7278,.8982;.3927,-1.5049,.7297;1.8232,.5055,.7097;-3.3374,-1.8487,.9586;-1.1037,-3.3891,.6778;-3.8835,1.1721,-.0015;2.6996,.2059,-.3341;-3.4561,-3.2072,.8555;2.2409,1.4068,1.6876;-2.314,-4.0015,.7122;3.9554,.7936,-.3924;3.4942,1.9966,1.6249;4.3598,1.6933,.5884;-5.2615,1.3128,.07;-3.3349,1.2944,-1.2703;4.9196,.4442,-1.4821;-5.3811,1.6531,-2.1525;-2.6938,1.8965,1.6081;-3.6831,.5307,2.0362;-4.2258,-1.2478,1.0598;-.1761,-3.9273,.5699;2.3814,-.4823,-1.1053;-4.4387,-3.6582,.8807;1.5865,1.6423,2.5167;-2.3734,-5.076,.6269;3.7992,2.6941,2.3937;5.3377,2.1569,.5536;-5.7744,1.2229,1.0233;-2.2679,1.1944,-1.4386;-5.9893,1.8504,-3.0276; 0.000000 2.147602 0.000000 2.154016 2.144199 0.000000 6.398099 6.775971 7.187419 0.000000 4.847904 6.295612 5.336776 4.691825 0.000000 7.178850 8.118633 8.110526 2.267025 4.024187 0.000000 6.502214 7.897065 7.354730 4.008629 2.292727 2.333532 0.000000 10.626609 11.537610 12.092388 5.735642 8.432711 4.806603 6.432409 0.000000 8.618212 9.559998 10.265990 4.764527 7.256723 4.259176 5.663865 2.359436 0.000000 7.336631 8.567657 8.291382 3.510895 3.540960 1.348384 1.355768 5.201646 4.733112 0.000000 5.057484 5.961979 5.740843 2.347201 2.356157 2.411522 2.416712 6.941172 5.770005 2.796439 0.000000 8.383797 9.168177 9.363863 2.672186 5.481039 1.458486 3.668721 3.745909 3.766464 2.425012 3.736742 0.000000 6.108219 6.833999 6.928344 1.224364 3.624710 1.418281 2.789078 5.753841 4.790815 2.433491 1.415389 2.457392 0.000000 5.250257 6.535592 5.935776 3.604591 1.220601 2.811966 1.474198 7.305309 6.216641 2.483690 1.391291 4.269302 2.466829 0.000000 4.138258 4.683651 4.532357 2.841133 2.884543 3.763112 3.786458 8.087828 6.722582 4.272933 1.476722 4.938112 2.483124 2.467443 0.000000 8.575574 9.903832 9.607509 4.675542 4.662378 2.412908 2.371147 4.749218 4.782885 1.405427 4.201101 2.820181 3.728722 3.752988 5.677750 0.000000 7.044800 8.653261 7.872793 5.367939 2.618041 3.587608 1.360267 7.165084 6.494881 2.365864 3.638776 4.790460 4.148463 2.406727 4.871940 2.727897 0.000000 8.717779 9.585855 9.981031 3.479857 6.280136 2.477942 4.397756 2.380633 2.377150 3.159111 4.622263 1.501000 3.392544 5.097719 5.789343 3.216399 5.384548 0.000000 2.744743 3.516307 3.346000 3.944702 3.062224 4.800970 4.451909 8.841256 7.192017 5.140697 2.498422 6.022333 3.600350 3.062738 1.395477 6.506859 5.330442 6.661949 0.000000 8.993593 10.517329 10.008962 5.889918 4.830973 3.649112 2.738607 5.712592 5.750924 2.404920 5.009305 4.187420 4.837432 4.210391 6.455752 1.367534 2.366149 4.482753 7.138482 0.000000 4.953712 4.934127 4.886130 3.011372 3.992156 4.398787 4.803384 8.680069 7.495804 5.117351 2.495807 5.346909 3.065833 3.579200 1.393920 6.499783 5.933462 6.357345 2.395778 7.378110 0.000000 8.291596 9.943027 9.206808 6.193979 3.973672 4.124756 2.374165 6.889439 6.561967 2.776932 4.788549 5.030525 5.019319 3.682394 6.117992 2.396338 1.356895 5.453273 6.628280 1.398484 7.137758 0.000000 2.362942 2.357519 2.346537 4.888971 4.235194 6.068721 5.809925 10.015646 8.299354 6.494592 3.773136 7.210509 4.776248 4.385682 2.417341 7.873498 6.650870 7.857698 1.387639 8.514298 2.764375 7.969820 0.000000 4.752897 4.188286 4.266922 4.172159 4.951734 5.755814 6.084385 9.871404 8.561219 6.476442 3.772783 6.656194 4.387670 4.762352 2.419260 7.867700 7.144387 7.599621 2.770418 8.716479 1.386539 8.399070 2.393580 0.000000 3.626811 2.855790 3.004619 4.991040 5.060113 6.479931 6.517802 10.493946 8.933707 7.076235 4.280264 7.492551 5.104285 5.097650 2.803549 8.481205 7.462495 8.280781 2.412365 9.229030 2.404211 8.774187 1.391065 1.384053 0.000000 10.068805 10.945399 11.365214 4.763817 7.517567 3.698362 5.482321 1.325160 2.696947 4.177373 5.965198 2.512800 4.728783 6.351752 7.159221 3.806109 6.305915 1.387054 8.047892 4.930124 7.675383 6.110714 9.243070 8.918919 9.642799 0.000000 7.934197 8.848526 9.410517 3.542703 6.180240 2.959899 4.565741 2.705044 1.326334 3.585101 4.559771 2.545995 3.503042 5.072560 5.581094 3.853195 5.541524 1.387738 6.202948 4.979727 6.312758 5.746157 7.359964 7.450559 7.926036 2.347086 0.000000 1.335817 1.341051 1.342678 6.211686 5.040183 7.277661 6.788761 10.999892 9.103558 7.581698 5.008130 8.451666 6.056910 5.402167 3.794089 8.910313 7.459186 8.956381 2.510548 9.431322 4.260139 8.769532 1.496401 3.754289 2.482012 10.335351 8.300888 0.000000 9.924156 10.859814 11.540602 5.669092 8.258356 4.962245 6.448282 1.323264 1.322957 5.368090 6.793454 4.165118 5.711019 7.184509 7.836553 5.110618 7.192426 2.664833 8.408291 6.031245 8.538275 7.041830 9.539728 9.651799 10.119274 2.251670 2.257005 10.393092 0.000000 8.423301 8.953855 9.283533 2.196475 5.885692 2.055510 4.370821 4.231711 4.202594 3.273756 3.854455 1.087583 2.465098 4.676270 4.810984 3.855203 5.597451 2.128590 5.976582 5.214873 4.959566 5.977683 7.030636 6.188793 7.129836 3.049537 3.009795 8.344026 4.628559 0.000000 9.250605 10.074165 10.126109 3.566744 5.901819 2.093776 3.934903 3.957372 4.509677 2.643799 4.402862 1.090573 3.252377 4.739544 5.663966 2.634809 4.885048 2.145643 6.816452 3.926477 5.998600 4.916079 8.019608 7.337009 8.254521 2.639847 3.411397 9.294815 4.657108 1.739967 0.000000 9.334577 10.557002 10.415245 4.827236 5.635472 2.680526 3.351694 3.907276 4.396274 2.160521 4.853719 2.486131 4.094740 4.637403 6.307670 1.077240 3.805075 2.664454 7.212312 2.115025 7.018401 3.370203 8.556088 8.392967 9.087582 2.934073 3.561698 9.641679 4.479859 3.540318 2.100159 0.000000 6.585455 8.279014 7.283031 5.904781 2.170388 4.397452 2.063951 8.158979 7.314855 3.303571 3.872469 5.704212 4.689902 2.493435 4.864806 3.803424 1.077855 6.330505 5.115710 3.370308 5.961772 2.144010 6.346749 7.048063 7.222584 7.319150 6.374203 7.020429 8.102157 6.429097 5.858608 4.880563 0.000000 2.414669 3.808329 3.560740 4.350927 2.770636 4.819327 4.156230 8.638900 6.878028 4.950311 2.696990 6.099875 3.824128 2.892711 2.140416 6.231572 4.875977 6.573009 1.081472 6.734002 3.374662 6.142922 2.147847 3.851816 3.393483 7.938409 5.988319 2.728142 8.118713 6.227290 6.904660 6.994899 4.605997 0.000000 10.012177 11.565464 11.069096 6.789384 5.885363 4.527989 3.820012 5.759016 6.120193 3.383192 6.066366 4.816057 5.800545 5.291749 7.521802 2.119675 3.352038 4.941458 8.207526 1.081460 8.421499 2.158828 9.586427 9.770376 10.302341 5.103345 5.511173 10.487659 6.188537 5.867538 4.410501 2.426400 4.282462 7.781076 0.000000 6.013396 5.988886 5.930333 2.747392 4.398447 4.100718 4.812187 8.371935 7.464189 4.922671 2.707246 4.876276 2.902617 3.810896 2.147974 6.233748 5.994435 6.040104 3.380776 7.190586 1.082227 7.093810 3.846428 2.135466 3.378251 7.279426 6.219521 5.341874 8.387466 4.383032 5.406979 6.652583 6.157640 4.273728 8.189884 0.000000 8.845089 10.600704 9.724803 7.249706 4.578975 5.203405 3.345239 7.735603 7.442081 3.856008 5.725864 6.091045 6.062343 4.518258 6.983625 3.384472 2.111913 6.458603 7.386301 2.171859 8.027571 1.079507 8.691561 9.243600 9.547796 7.033288 6.716034 9.386565 7.877293 7.048436 5.927575 4.274782 2.480099 6.834514 2.517996 8.024112 0.000000 5.715822 4.876348 5.015011 4.717913 5.879697 6.416846 6.917437 10.443201 9.264771 7.218634 4.635825 7.179315 5.082714 5.657244 3.395672 8.580722 7.999262 8.190092 3.852431 9.477935 2.141107 9.221185 3.376219 1.082029 2.138939 9.455428 8.141251 4.619409 10.297143 6.588848 7.797066 9.039801 7.935479 4.933822 10.512109 2.453118 10.079502 0.000000 3.990050 2.666434 2.975271 5.966038 6.042717 7.545035 7.587600 11.471723 9.870703 8.158774 5.362928 8.519074 6.158442 6.155644 3.886234 9.563821 8.500867 9.290178 3.399050 10.305109 3.382124 9.823419 2.159715 2.138195 1.082742 10.643744 8.904132 2.692948 11.066576 8.104587 9.285360 10.164011 8.210904 4.296106 11.379812 4.265006 10.572604 2.457933 0.000000 10.816651 11.663994 11.983942 5.212391 7.915574 4.032777 5.802879 2.058423 3.782562 4.451777 6.407130 2.730122 5.157015 6.749840 7.637859 3.921423 6.573083 2.151340 8.642112 5.002791 8.044876 6.274116 9.841577 9.320235 10.154441 1.086158 3.349146 11.011149 3.228851 3.207170 2.424582 2.916123 7.620452 8.599763 5.062495 7.522561 7.169343 9.782500 11.161142 0.000000 6.856028 7.775447 8.349644 2.963937 5.424424 2.723098 4.125807 3.788758 2.051196 3.400054 3.771107 2.803758 2.884343 4.366488 4.671870 4.018853 5.181037 2.162389 5.183905 5.103796 5.490592 5.623622 6.323248 6.574858 6.948614 3.354391 1.084825 7.226672 3.226840 3.155409 3.810212 4.004951 5.885714 4.953610 5.799945 5.540828 6.602651 7.331100 7.920790 4.284532 0.000000 10.568146 11.513964 12.283508 6.658726 9.163093 6.016993 7.395525 2.055003 2.055319 6.367494 7.764691 5.248796 6.727413 8.130499 8.764179 6.050264 8.065456 3.748602 9.244240 6.861083 9.495541 7.857329 10.341974 10.564194 10.963718 3.227117 3.231572 11.107206 1.083770 5.687923 5.718609 5.423649 8.950828 8.899719 6.929901 9.390157 8.625810 11.221299 11.883519 4.104841 4.099297 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5536,-.2044,-2.2854;-5.7585,-1.6484,-1.2486;-6.0445,.443,-.872;.4506,-1.5619,1.4631;-1.1944,2.5379,-.1178;1.858,.1323,.9262;1.0573,2.1309,.0262;5.7485,-2.2204,-.6336;3.7455,-2.4872,-1.8517;2.1008,1.3445,.3879;-.5242,.4338,.7038;2.9759,-.6931,1.3693;.5547,-.4115,1.0572;-.3473,1.7184,.1997;-1.8993,-.0726,.8868;3.404,1.8286,.1814;1.2584,3.3621,-.516;3.7058,-1.373,.2477;-2.8125,-.0614,-.1683;3.6012,3.0664,-.3654;-2.3168,-.5723,2.1193;2.5047,3.8569,-.7239;-4.1037,-.5372,.0103;-3.606,-1.0517,2.2944;-4.5078,-1.0356,1.2446;5.0742,-1.5888,.3164;3.0803,-1.8579,-.8922;-5.1039,-.4872,-1.1015;5.0475,-2.6406,-1.6743;2.5655,-1.4411,2.0438;3.6605,-.0911,1.9678;4.2574,1.2263,.445;.3616,3.906,-.7641;-2.4958,.3123,-1.1325;4.6099,3.4238,-.5215;-1.6329,-.5756,2.958;2.626,4.8375,-1.1587;-3.9104,-1.436,3.259;-5.5131,-1.4083,1.3957;5.6444,-1.2342,1.1702;2.0139,-1.7358,-1.049;5.5921,-3.1578,-2.4556; 0.2830862 0.0876387 0.0782087 -24.71891 -24.71592 -24.71481 -19.10299 -19.09952 -14.42349 -14.39246 -14.32929 -14.32869 -10.42914 -10.30618 -10.29023 -10.28866 -10.24455 -10.24420 -10.22992 -10.22954 -10.22935 -10.21769 -10.20974 -10.20716 -10.20166 -10.19916 -10.19344 -10.18514 -10.18452 -10.17902 -10.17887 -10.17802 -1.33187 -1.24087 -1.23661 -1.08624 -1.06161 -1.02773 -1.00818 -0.97281 -0.90761 -0.88218 -0.86327 -0.83583 -0.81499 -0.80275 -0.78456 -0.75702 -0.73393 -0.71172 -0.69043 -0.68269 -0.67367 -0.66388 -0.64955 -0.63858 -0.62595 -0.60606 -0.60021 -0.58516 -0.58045 -0.55470 -0.54786 -0.54428 -0.53606 -0.51242 -0.50739 -0.50455 -0.49336 -0.48636 -0.48484 -0.48317 -0.47148 -0.46893 -0.46121 -0.45681 -0.44734 -0.44426 -0.44125 -0.43880 -0.43097 -0.42635 -0.42419 -0.42072 -0.41829 -0.41504 -0.41189 -0.40867 -0.40292 -0.39108 -0.37941 -0.36169 -0.35766 -0.34954 -0.33373 -0.33097 -0.31698 -0.30108 -0.29032 -0.28067 -0.27371 -0.26882 -0.26824 -0.26257 -0.22243 -0.08394 -0.05631 -0.04575 -0.04161 -0.03161 -0.02085 -0.00732 -0.00158 0.01075 0.01505 0.01886 0.02355 0.03042 0.03137 0.03566 0.04196 0.04534 0.04752 0.04931 0.05254 0.05645 0.05972 0.06251 0.06621 0.06843 0.07418 0.07550 0.07878 0.08416 0.08760 0.08881 0.09334 0.09976 0.10248 0.10641 0.10834 0.10952 0.11250 0.11553 0.11888 0.12050 0.12544 0.12980 0.13077 0.13368 0.13589 0.13901 0.14158 0.14335 0.14682 0.14788 0.14949 0.15140 0.15444 0.16013 0.16387 0.16441 0.16746 0.16873 0.17330 0.17447 0.17784 0.17947 0.18048 0.18495 0.18790 0.19026 0.19270 0.19609 0.19718 0.19977 0.20270 0.20467 0.20778 0.20799 0.21040 0.21383 0.21753 0.21779 0.22053 0.22296 0.22639 0.22960 0.23071 0.23451 0.23653 0.23894 0.23934 0.24128 0.24253 0.24477 0.24634 0.24999 0.25550 0.25723 0.25978 0.26179 0.26264 0.26500 0.26669 0.26714 0.27020 0.27202 0.27577 0.28050 0.28135 0.28334 0.28542 0.29025 0.29223 0.29585 0.29721 0.30147 0.30504 0.30647 0.31132 0.31291 0.31574 0.31869 0.32413 0.33061 0.33199 0.33536 0.33913 0.34198 0.34474 0.34770 0.34872 0.35034 0.35279 0.35777 0.36113 0.36252 0.36584 0.37062 0.37109 0.37396 0.37997 0.38422 0.38987 0.39120 0.39671 0.39894 0.40283 0.40784 0.41275 0.41897 0.42426 0.42522 0.42605 0.43440 0.44152 0.44607 0.45806 0.46166 0.47050 0.47384 0.48107 0.49662 0.49788 0.50386 0.50776 0.51738 0.52094 0.52713 0.53192 0.54152 0.54415 0.54830 0.55305 0.55900 0.56437 0.57640 0.57793 0.58352 0.58497 0.59100 0.59867 0.60153 0.60884 0.61197 0.61765 0.62254 0.62638 0.63240 0.63792 0.63840 0.63945 0.64850 0.65177 0.65511 0.65939 0.66451 0.66955 0.67429 0.68070 0.68619 0.69672 0.69915 0.70374 0.70591 0.71114 0.71325 0.71607 0.72291 0.72704 0.73249 0.73443 0.74091 0.74715 0.74905 0.75530 0.75740 0.76187 0.76589 0.76948 0.77198 0.78293 0.78338 0.78986 0.79292 0.79738 0.80492 0.80875 0.82091 0.82887 0.83151 0.83926 0.84917 0.85511 0.86337 0.86579 0.87068 0.87977 0.88356 0.88783 0.89767 0.90019 0.90427 0.91016 0.92322 0.93300 0.93995 0.94321 0.94746 0.94929 0.95029 0.95825 0.96146 0.96860 0.97530 0.97901 0.99459 0.99738 1.00244 1.01072 1.02394 1.02891 1.03967 1.04331 1.05163 1.06168 1.06349 1.06776 1.07660 1.07988 1.08247 1.08541 1.09175 1.09710 1.10090 1.11080 1.11526 1.13318 1.13760 1.14566 1.15442 1.15816 1.16391 1.17590 1.17844 1.19029 1.20997 1.21705 1.23092 1.23466 1.25486 1.26344 1.27416 1.28727 1.29012 1.30706 1.31533 1.33069 1.33576 1.34744 1.36473 1.36680 1.38054 1.38370 1.39422 1.39975 1.40571 1.41102 1.41696 1.43756 1.44212 1.45328 1.46627 1.46880 1.47773 1.48178 1.48745 1.49543 1.49829 1.50427 1.50942 1.51649 1.52966 1.53055 1.53721 1.54114 1.54822 1.55338 1.56158 1.56447 1.57473 1.57959 1.58528 1.58888 1.59315 1.59938 1.61045 1.61842 1.62866 1.63457 1.64680 1.65975 1.66376 1.66661 1.68404 1.69445 1.70707 1.71282 1.71911 1.72839 1.73117 1.73590 1.75064 1.75483 1.76041 1.76980 1.78019 1.78488 1.79077 1.79465 1.80399 1.80424 1.81535 1.82149 1.82767 1.84397 1.84505 1.85685 1.86784 1.88264 1.88452 1.89310 1.90138 1.91477 1.92224 1.93386 1.93864 1.94396 1.95566 1.95645 1.96180 1.97069 1.98298 1.99133 1.99660 2.00098 2.00714 2.02029 2.03119 2.03226 2.03903 2.05739 2.06860 2.07004 2.08231 2.08534 2.09233 2.12147 2.12316 2.12942 2.13564 2.16452 2.17916 2.18497 2.18780 2.19752 2.20285 2.22421 2.23326 2.25244 2.26836 2.27420 2.29793 2.30809 2.31495 2.32726 2.34154 2.37024 2.37803 2.38528 2.40999 2.41354 2.42393 2.43694 2.44214 2.45176 2.46036 2.46574 2.48691 2.49910 2.51220 2.53411 2.53841 2.56296 2.58969 2.60694 2.62411 2.63853 2.64848 2.66690 2.68413 2.69307 2.70060 2.70402 2.70806 2.72677 2.72984 2.73471 2.74561 2.75265 2.75866 2.76801 2.76939 2.77775 2.78358 2.78691 2.79456 2.80562 2.81606 2.82359 2.82830 2.83126 2.83895 2.84713 2.85179 2.85908 2.86318 2.87517 2.88164 2.88770 2.89602 2.90651 2.90960 2.91894 2.92276 2.93392 2.94223 2.94746 2.95159 2.96237 2.96448 2.97293 2.97477 2.98699 2.99455 3.01090 3.01498 3.02899 3.04665 3.05752 3.07409 3.08467 3.11322 3.13178 3.21970 3.23833 3.25449 3.28257 3.31070 3.31952 3.33907 3.36433 3.37374 3.37802 3.40033 3.40267 3.43641 3.44641 3.47840 3.49897 3.51507 3.52723 3.54224 3.57518 3.59032 3.59424 3.62203 3.62967 3.64067 3.66202 3.67715 3.69021 3.70115 3.70860 3.74327 3.74581 3.75342 3.76454 3.77194 3.77889 3.79198 3.79959 3.81430 3.84614 3.87254 3.88392 3.91738 3.91849 3.93760 3.94392 3.95281 3.97484 3.98012 4.00737 4.03101 4.03833 4.05090 4.12579 4.13221 4.17221 4.17448 4.18179 4.19311 4.23106 4.28878 4.30200 4.39290 4.41743 4.44636 4.48734 4.73077 4.86528 4.92019 4.92270 4.94102 4.95606 4.97907 5.09067 5.13903 5.14832 5.28681 5.29347 5.31592 5.37660 5.81533 5.83436 6.31213 6.35100 6.36787 6.38453 6.39061 6.42296 6.48612 6.74107 6.78532 23.53268 23.64177 23.70363 23.77412 23.82832 23.89732 23.93382 23.96136 23.96297 23.96848 23.97739 24.00037 24.01388 24.06554 24.10562 24.11359 24.13283 24.13612 24.18943 24.21197 35.56770 35.62748 35.64271 35.67165 50.06755 50.08797 66.74805 66.77365 66.82730 1-A. 12.0552 6.9921 3.2830 14.3177 -169.7019 -162.1307 -162.5846 33.6624 -1.7828 -8.2113 -4.8962 2.6750 2.2212 33.6624 -1.7828 -8.2113 33.9047 103.2144 9.1737 39.0485 87.0938 97.0653 -22.3084 4.6158 -32.4543 -5.7013 -13498.8502 -3024.3863 -1460.2925 711.1985 -16.6141 371.3153 -119.8823 120.2013 -41.2611 -2574.0615 -2209.2399 -811.4866 -137.3035 -28.9248 29.8922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3507,-.0499,-2.574;5.8551,1.2937,-1.7597;5.6961,-.7405,-1.0156;-.6519,1.9725,.9527;1.3297,-2.3007,.593;-1.926,.0766,1.0437;-.9651,-2.049,.7606;-6.0601,1.5752,-.9795;-4.0921,1.5938,-2.3213;-2.0785,-1.2692,.9235;.4903,-.0896,.7774;-3.1058,.9303,1.2737;-.6603,.7367,.9248;.4135,-1.4849,.702;1.8258,.5515,.6953;-3.3403,-1.9001,.9542;-1.0693,-3.4098,.6442;-3.9235,1.1864,.031;2.7323,.1846,-.3063;-3.4366,-3.2664,.8349;2.2164,1.5307,1.6205;-2.277,-4.0426,.6787;3.9878,.7859,-.3744;3.4734,2.1251,1.5488;4.3721,1.7562,.5516;-5.309,1.3145,.096;-3.3569,1.3376,-1.2335;4.9583,.3336,-1.4236;-5.4099,1.7033,-2.1382;-2.7209,1.8742,1.655;-3.7196,.4908,2.0601;-4.2346,-1.3087,1.0618;-.1256,-3.9189,.5244;2.4554,-.5667,-1.0338;-4.4125,-3.736,.8586;1.5294,1.8267,2.4031;-2.3194,-5.1187,.5817;3.7554,2.8784,2.2755;5.3511,2.2153,.4935;-5.8312,1.2015,1.0425;-2.2855,1.2477,-1.3821;-6.0107,1.9139,-3.0167; 0.000000 2.175303 0.000000 2.171630 2.171875 0.000000 6.446187 7.082306 7.178553 0.000000 4.921616 6.239734 4.907877 4.723957 0.000000 7.245707 8.359786 7.937549 2.286012 4.056351 0.000000 6.585859 8.002581 7.017053 4.038209 2.314661 2.349798 0.000000 10.656773 11.944039 11.982157 5.756724 8.491432 4.840495 6.490115 0.000000 8.605030 9.967643 10.147130 4.764266 7.284025 4.279964 5.704967 2.381923 0.000000 7.419844 8.758494 8.030247 3.541838 3.576203 1.359758 1.369047 5.250257 4.772921 0.000000 5.112376 6.093624 5.544316 2.363772 2.372218 2.436540 2.440815 6.983233 5.782279 2.830459 0.000000 8.447766 9.467416 9.246966 2.685309 5.529579 1.474346 3.704317 3.771043 3.786499 2.452700 3.770710 0.000000 6.162003 7.068755 6.808173 1.236059 3.646371 1.432452 2.807180 5.786847 4.801048 2.456692 1.424199 2.477867 0.000000 5.319068 6.587221 5.604472 3.626411 1.231619 2.833374 1.490739 7.355183 6.238547 2.511136 1.399366 4.306422 2.477518 0.000000 4.174375 4.776356 4.424477 2.867798 2.896799 3.797708 3.815233 8.126506 6.723747 4.314022 1.483711 4.979824 2.503493 2.478160 0.000000 8.661537 10.105510 9.321005 4.714285 4.701013 2.432240 2.387668 4.818196 4.847928 1.411026 4.240546 2.858046 3.759847 3.785085 5.724134 0.000000 7.142950 8.709153 7.459951 5.407214 2.643488 3.612251 1.369725 7.238406 6.554985 2.382979 3.670626 4.835270 4.176095 2.430528 4.906726 2.744512 0.000000 8.762231 9.941850 9.866410 3.488741 6.330248 2.499531 4.444349 2.395216 2.393270 3.198542 4.654789 1.509544 3.413232 5.137667 5.822311 3.274026 5.444936 0.000000 2.795794 3.618617 3.184828 4.029186 2.992114 4.851165 4.449519 8.927080 7.253898 5.173996 2.505283 6.093936 3.651050 3.029949 1.399906 6.543028 5.317458 6.739248 0.000000 9.088845 10.670597 9.654533 5.934099 4.869122 3.674357 2.755996 5.797930 5.832061 2.416753 5.051231 4.232474 4.872447 4.244343 6.502910 1.374790 2.379244 4.550859 7.160055 0.000000 4.964631 4.972136 4.920953 2.977972 4.064656 4.427916 4.865787 8.675406 7.439109 5.174158 2.513141 5.367203 3.064259 3.631489 1.402638 6.564405 6.013119 6.351728 2.406436 7.455546 0.000000 8.393303 10.027632 8.794593 6.236762 4.006240 4.150232 2.387935 6.972917 6.638088 2.791254 4.826346 5.076494 5.051403 3.712344 6.159461 2.407622 1.363876 5.520235 6.628169 1.404128 7.220778 0.000000 2.380860 2.379868 2.378959 4.969483 4.186679 6.122642 5.818605 10.096962 8.350356 6.535164 3.784960 7.283971 4.826480 4.369259 2.423544 7.917100 6.649477 7.931821 1.393715 8.544248 2.769890 7.979411 0.000000 4.743191 4.160523 4.441663 4.170874 5.009600 5.796897 6.143638 9.878307 8.514512 6.537251 3.794571 6.692424 4.404956 4.807429 2.432905 7.936085 7.217265 7.609143 2.784989 8.793422 1.392239 8.477272 2.399336 0.000000 3.610021 2.784881 3.231541 5.044568 5.071071 6.536690 6.558093 10.545457 8.939977 7.134528 4.304221 7.557909 5.148095 5.118307 2.820536 8.544638 7.503622 8.331436 2.427931 9.288745 2.416639 8.823386 1.395253 1.392141 0.000000 10.114360 11.317356 11.250426 4.780776 7.575579 3.725016 5.533931 1.337473 2.720740 4.218596 6.005640 2.527608 4.757284 6.399292 7.200489 3.866083 6.371393 1.392920 8.130280 5.003648 7.681360 6.183169 9.323704 8.938558 9.701864 0.000000 7.945322 9.227127 9.291008 3.535492 6.207855 2.970465 4.600666 2.725485 1.337754 3.616993 4.569618 2.552501 3.505899 5.091975 5.585568 3.907638 5.594328 1.393889 6.266344 5.047902 6.264551 5.811156 7.415285 7.417106 7.943457 2.362021 0.000000 1.356435 1.356079 1.365525 6.309264 4.916622 7.317588 6.747942 11.097010 9.181767 7.589158 4.998702 8.524167 6.102954 5.336691 3.788137 8.916853 7.390620 9.040476 2.495113 9.409292 4.268191 8.713259 1.499057 3.774822 2.503753 10.425431 8.377736 0.000000 9.926348 11.278848 11.427013 5.680257 8.301454 4.990904 6.499167 1.334815 1.334927 5.413727 6.821127 4.189025 5.733749 7.221034 7.855654 5.179927 7.261293 2.679915 8.482797 6.118109 8.504067 7.125014 9.605696 9.627281 10.145212 2.270075 2.273147 10.482696 0.000000 8.461291 9.249057 9.209486 2.187150 5.913079 2.058351 4.390211 4.263822 4.215464 3.290678 3.864991 1.088324 2.464352 4.692084 4.831431 3.888473 5.627580 2.134694 6.036449 5.254508 4.949366 6.013207 7.092897 6.200234 7.179224 3.072796 3.005985 8.415521 4.652810 0.000000 9.321822 10.339762 9.981558 3.582243 5.953146 2.102764 3.965640 3.986634 4.533489 2.661289 4.439034 1.090091 3.272423 4.778078 5.711173 2.661469 4.923739 2.154733 6.878999 3.961990 6.042422 4.953901 8.088116 7.393971 8.327754 2.657535 3.420048 9.352366 4.685457 1.753651 0.000000 9.408020 10.795212 10.161603 4.859429 5.671479 2.692465 3.365782 3.976954 4.459854 2.160896 4.887917 2.516402 4.120526 4.665370 6.350073 1.077626 3.822067 2.717490 7.255334 2.126222 7.070403 3.384290 8.605710 8.452294 9.150359 2.994703 3.611349 9.663575 4.549010 3.574084 2.121348 0.000000 6.678833 8.255796 6.809309 5.930314 2.177483 4.413046 2.063271 8.225870 7.363532 3.315714 3.886748 5.740869 4.703328 2.499379 4.880762 3.820202 1.078921 6.382122 5.069204 3.388864 6.031992 2.160417 6.313750 7.108589 7.241327 7.378330 6.415783 6.908373 8.162266 6.447742 5.892385 4.897528 0.000000 2.496283 3.942887 3.245440 4.477594 2.630651 4.891455 4.137256 8.780888 7.013975 4.988094 2.714748 6.204237 3.904181 2.832880 2.153309 6.270557 4.829304 6.700582 1.081831 6.745011 3.391420 6.116361 2.147695 3.866762 3.403405 8.068562 6.119539 2.688354 8.260495 6.323088 6.987196 7.049710 4.508543 0.000000 10.107625 11.729395 10.708435 6.836526 5.924869 4.555586 3.839312 5.856845 6.214660 3.396604 6.110667 4.863568 5.838622 5.327565 7.571403 2.128222 3.365938 5.015390 8.232682 1.083359 8.500696 2.164929 9.619435 9.849677 10.364733 5.185865 5.588677 10.468216 6.289855 5.913558 4.448550 2.442291 4.303787 7.797059 0.000000 6.021094 6.027054 5.969944 2.623498 4.511292 4.104886 4.893008 8.312945 7.346846 4.979042 2.719378 4.854264 2.857942 3.886578 2.151887 6.300960 6.104746 5.980914 3.388935 7.284171 1.082662 7.204938 3.852532 2.144308 3.393222 7.235235 6.110631 5.350766 8.294140 4.315850 5.427136 6.697297 6.267446 4.289360 8.284662 0.000000 8.952112 10.650034 9.271867 7.294011 4.610528 5.230616 3.359910 7.825550 7.525181 3.872126 5.764011 6.139026 6.095612 4.548387 7.024683 3.397073 2.118226 6.529220 7.377857 2.177940 8.115833 1.081272 8.692432 9.325398 9.593742 7.110578 6.786421 9.312020 7.968029 7.086145 5.967629 4.291253 2.501022 6.791797 2.523867 8.146711 0.000000 5.696258 4.816936 5.262541 4.689832 5.961339 6.453300 6.989809 10.422893 9.185036 7.284583 4.659878 7.202406 5.090087 5.716827 3.410978 8.656132 8.091986 8.177216 3.869011 9.568573 2.147959 9.318797 3.384486 1.084045 2.147411 9.453016 8.079087 4.648227 10.240348 6.582982 7.849990 9.101952 8.020737 4.950800 10.605332 2.465266 10.184546 0.000000 3.942326 2.486014 3.336699 6.025390 6.047792 7.604752 7.625632 11.523615 9.873392 8.217426 5.387108 8.589461 6.205522 6.173694 3.903428 9.627508 8.537340 9.342972 3.409056 10.362827 3.400731 9.868322 2.157585 2.155829 1.082899 10.705473 8.920836 2.714812 11.089949 8.162229 9.365106 10.228768 8.223414 4.296224 11.440285 4.289899 10.612793 2.482219 0.000000 10.877276 12.017937 11.869538 5.237147 7.984084 4.064010 5.858645 2.068952 3.807029 4.494548 6.457403 2.748593 5.193101 6.806504 7.692361 3.979022 6.640625 2.159290 8.728499 5.073359 8.075064 6.345491 9.929383 9.363975 10.230105 1.086839 3.364671 11.101715 3.247500 3.240630 2.449396 2.974959 7.683757 8.723813 5.140557 7.511325 7.245001 9.809940 11.241544 0.000000 6.866130 8.149570 8.233748 2.940355 5.437139 2.717673 4.147671 3.810033 2.065344 3.419640 3.762626 2.797703 2.867896 4.369825 4.658737 4.059565 5.222793 2.164164 5.240835 5.159166 5.418846 5.677559 6.370522 6.521130 6.951397 3.366124 1.085305 7.301433 3.246670 3.131470 3.805054 4.038178 5.915594 5.088229 5.863681 5.405280 6.662518 7.247790 7.922899 4.295631 0.000000 10.555127 11.948371 12.169664 6.669129 9.201888 6.045530 7.445180 2.065759 2.065668 6.412485 7.789259 5.273904 6.749012 8.164000 8.777624 6.119367 8.133955 3.764848 9.315420 6.949550 9.451833 7.942077 10.403096 10.527892 10.980009 3.246672 3.248823 11.196215 1.084934 5.713991 5.748814 5.493056 9.010846 9.042151 7.035196 9.286308 8.719642 11.149673 11.895508 4.125164 4.122208 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5662,-.3764,-2.325;-6.0881,-1.3448,-1.1092;-5.7891,.802,-.9716;.5161,-1.6485,1.4309;-1.2701,2.4719,-.0346;1.8847,.1149,.9378;1.0153,2.134,.1078;5.8238,-2.1411,-.743;3.787,-2.4086,-1.9487;2.0963,1.3622,.4395;-.5314,.351,.7292;3.032,-.7133,1.3519;.5835,-.4721,1.0576;-.3905,1.6628,.263;-1.8993,-.2032,.8818;3.3873,1.897,.2434;1.1796,3.3998,-.3891;3.7672,-1.3547,.2;-2.84,-.0729,-.1468;3.5439,3.1676,-.2575;-2.2864,-.8608,2.0586;2.417,3.9408,-.58;-4.1253,-.59,.005;-3.573,-1.3722,2.2049;-4.5056,-1.2392,1.1799;5.1462,-1.5458,.2447;3.1256,-1.8152,-.9486;-5.1282,-.387,-1.0905;5.1059,-2.5449,-1.7934;2.6226,-1.4884,1.9969;3.7086,-.112,1.9593;4.2561,1.304,.4776;.257,3.9135,-.6101;-2.5666,.4283,-1.0657;4.5415,3.5636,-.4041;-1.573,-.9703,2.8656;2.5067,4.9429,-.9761;-3.8516,-1.8752,3.1239;-5.5077,-1.6345,1.2906;5.7241,-1.2074,1.1006;2.0535,-1.7035,-1.0749;5.6468,-3.028,-2.6003; 0.2810497 0.0868134 0.0773148 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 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= 716 RedAO= T EigKep= 1.30D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.08D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 4.74286848e+00 2.75091533e+00 1.29164371e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005795294 -0.009049757 -0.011549691 0.007047387 0.013771298 -0.006745117 0.013474468 -0.010583017 0.004523613 0.000828319 0.018744856 0.000031055 0.015009106 -0.011471828 -0.001371264 -0.001018857 0.001633234 0.001390340 0.003555375 -0.001951122 -0.000593397 -0.012513837 0.001075606 0.001194680 0.005227098 0.000911704 -0.011380641 -0.007563859 -0.001574706 0.000923537 0.002901471 0.001329329 -0.000167129 -0.004749414 0.004162144 0.004952593 0.002337988 -0.009554548 0.000257073 -0.005675149 0.008398349 0.000019543 0.000398296 0.000148215 -0.000084016 -0.005067236 0.002150113 0.000672405 0.003204829 -0.007847495 -0.000814296 0.000165107 0.001351774 0.001595624 -0.002213631 -0.003505119 -0.004262018 -0.004319262 -0.003622134 -0.000106726 -0.002524185 0.001109131 0.004669023 -0.002461617 -0.004460503 -0.000222796 -0.001027692 0.000533408 0.000607880 0.000997911 0.002845103 0.003457701 0.005181651 0.003054683 0.000422270 0.000232926 -0.001482839 0.010146223 0.009470227 -0.001843577 0.003084537 -0.011612375 0.003767223 0.009800258 -0.006339976 0.002273605 -0.009050286 0.001400825 0.000644652 -0.000888979 -0.000173579 -0.000740679 -0.000270220 0.000325276 0.000500115 -0.000247028 0.001293864 0.001271843 0.000005800 0.001046338 -0.000700799 -0.000567722 -0.001234240 -0.000709872 0.000125963 -0.001446195 0.000253348 -0.000053707 -0.000023945 -0.001241048 -0.000125428 0.000560878 0.000891802 0.001070632 0.001123379 -0.000364867 -0.001380081 -0.000319369 -0.000098332 0.000858354 0.000932999 -0.000206051 0.001135138 -0.000636007 0.000186759 -0.001063699 0.018744856 0.004982183 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.42967733572 -1439.42971038014 -0.000033044420 -1439.42971052234 -0.000000142200 -1439.42971086989 -0.000000347547 -1439.42971090381 -0.000000033918 -1439.42971090977 -0.000000005968 -1439.42971091008 -0.000000000311 -1439.42971091022 -0.000000000137 -1439.42971091035 -0.000000000126 -1439.42971091016 0.000000000191 -1439.42971091 10 1.433916956785e+03 -8.673123916521e+03 3.147176098460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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) PT141219.900S Tue Nov 7 18:40:54 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.154977 -0.108030 -0.086096 -0.380724 -0.409012 0.353360 0.105192 -0.156091 -0.159883 -0.180482 0.927912 -1.032437 -0.917044 -0.668800 1.541715 0.122364 0.387605 0.992768 -0.774607 -0.342495 -0.304871 -0.375833 -0.856710 -0.433000 -0.085683 -0.364725 -0.159284 1.033520 0.026806 0.253486 0.225055 0.200866 0.215129 0.164205 0.189631 0.158436 0.185071 0.161906 0.170052 0.169506 0.193455 0.172744 -0.00000 -24.71776 -24.71730 -24.71278 -19.10569 -19.10184 -14.42501 -14.39448 -14.33213 -14.33163 -10.43273 -10.30931 -10.29482 -10.29330 -10.24740 -10.24721 -10.23259 -10.23188 -10.23169 -10.22049 -10.21242 -10.20991 -10.20436 -10.20283 -10.19766 -10.18762 -10.18747 -10.18514 -10.18183 -10.18097 -1.32023 -1.23481 -1.22925 -1.07884 -1.05572 -1.02236 -1.00129 -0.96669 -0.90316 -0.88044 -0.85994 -0.83315 -0.81370 -0.80005 -0.78400 -0.75539 -0.73153 -0.71003 -0.68827 -0.68060 -0.67208 -0.66001 -0.64656 -0.63509 -0.62466 -0.59934 -0.59594 -0.58292 -0.57776 -0.55190 -0.54551 -0.54199 -0.53373 -0.50831 -0.50514 -0.50391 -0.49237 -0.48560 -0.48127 -0.47921 -0.46874 -0.46635 -0.46111 -0.45714 -0.44518 -0.44134 -0.44047 -0.43714 -0.43038 -0.42621 -0.42385 -0.41970 -0.41796 -0.41523 -0.41135 -0.40904 -0.40152 -0.39214 -0.37901 -0.36421 -0.35888 -0.34836 -0.33163 -0.33005 -0.31812 -0.30128 -0.29044 -0.28271 -0.27565 -0.27016 -0.26781 -0.26261 -0.22234 -0.08637 -0.05896 -0.04813 -0.04379 -0.03444 -0.02381 -0.01155 -0.00159 0.01068 0.01489 0.01911 0.02334 0.03023 0.03138 0.03584 0.04166 0.04507 0.04707 0.04886 0.05210 0.05670 0.05877 0.06259 0.06590 0.06760 0.07111 0.07536 0.07793 0.08348 0.08698 0.08769 0.09253 0.09915 0.10078 0.10332 0.10649 0.10768 0.11032 0.11327 0.11637 0.11817 0.12364 0.12499 0.12862 0.13270 0.13427 0.13675 0.13932 0.14163 0.14436 0.14618 0.14803 0.15117 0.15275 0.15970 0.16248 0.16345 0.16512 0.16619 0.17055 0.17164 0.17542 0.17603 0.17781 0.18328 0.18542 0.18890 0.19247 0.19410 0.19515 0.19935 0.19999 0.20264 0.20420 0.20616 0.21014 0.21140 0.21636 0.21691 0.21762 0.22102 0.22387 0.22600 0.22729 0.23061 0.23157 0.23532 0.23787 0.23908 0.24025 0.24221 0.24545 0.24638 0.25284 0.25487 0.25771 0.25957 0.26176 0.26374 0.26458 0.26620 0.26899 0.27080 0.27374 0.27879 0.27959 0.28108 0.28292 0.28729 0.28864 0.29312 0.29477 0.29955 0.30073 0.30565 0.30605 0.30886 0.31289 0.31670 0.31989 0.32624 0.32861 0.33476 0.33575 0.33952 0.34149 0.34419 0.34557 0.34655 0.35142 0.35246 0.35917 0.36135 0.36534 0.36734 0.37139 0.37361 0.37700 0.38005 0.38515 0.39118 0.39642 0.39667 0.39880 0.40405 0.40957 0.41331 0.41562 0.42265 0.42584 0.43884 0.44116 0.44654 0.45404 0.46382 0.46892 0.47703 0.48510 0.48797 0.49195 0.49410 0.50603 0.51198 0.51960 0.52306 0.52625 0.53534 0.53750 0.54084 0.54775 0.55169 0.56130 0.56902 0.57159 0.57829 0.58074 0.58659 0.59596 0.59965 0.60541 0.60628 0.61131 0.61729 0.62427 0.62993 0.63271 0.63524 0.64019 0.64712 0.65100 0.65384 0.65648 0.66095 0.66696 0.66932 0.67269 0.68394 0.68998 0.69508 0.69797 0.70185 0.70822 0.70964 0.71307 0.71973 0.72257 0.72679 0.72750 0.73592 0.74039 0.74301 0.75107 0.75426 0.75774 0.76211 0.76545 0.77071 0.77725 0.78087 0.78416 0.79154 0.79750 0.80264 0.81120 0.81701 0.82277 0.82932 0.83784 0.84993 0.85295 0.85570 0.86404 0.86688 0.87677 0.88221 0.88298 0.89326 0.89788 0.90059 0.90949 0.91953 0.92676 0.93309 0.93893 0.94648 0.94766 0.95017 0.95301 0.96089 0.96480 0.96802 0.97634 0.99237 0.99342 0.99916 1.00878 1.01798 1.02164 1.03756 1.04293 1.04865 1.05179 1.05973 1.06336 1.06870 1.07572 1.08432 1.09071 1.09311 1.09687 1.09968 1.10771 1.11033 1.12918 1.13508 1.14463 1.15072 1.15760 1.15979 1.17122 1.17447 1.18392 1.20592 1.21205 1.23048 1.23263 1.25438 1.25716 1.27215 1.28313 1.28794 1.30227 1.31643 1.32429 1.33521 1.34576 1.36139 1.36238 1.37915 1.38491 1.39390 1.40314 1.40839 1.41145 1.42456 1.42672 1.44185 1.45245 1.45925 1.46521 1.47324 1.47774 1.48798 1.49313 1.49394 1.49730 1.51151 1.51915 1.52180 1.52400 1.53092 1.53500 1.54195 1.54911 1.55699 1.55816 1.56842 1.57309 1.57825 1.58450 1.58855 1.59148 1.60383 1.61071 1.61857 1.62047 1.63934 1.64466 1.65635 1.66013 1.67389 1.69151 1.69618 1.70349 1.71294 1.72013 1.72430 1.72699 1.73581 1.74636 1.75346 1.76816 1.77394 1.77685 1.78154 1.79050 1.79528 1.79606 1.80376 1.81680 1.82340 1.83312 1.84054 1.84465 1.85087 1.86935 1.87378 1.88159 1.89196 1.91219 1.92222 1.92533 1.92758 1.93539 1.93901 1.94817 1.95972 1.96386 1.97675 1.98416 1.99469 1.99776 2.00584 2.00814 2.01996 2.02516 2.03132 2.05358 2.05888 2.06426 2.07813 2.08759 2.09736 2.11168 2.11451 2.12134 2.12637 2.16272 2.16660 2.17453 2.18003 2.18970 2.19458 2.20640 2.22446 2.24309 2.24582 2.26454 2.28766 2.29765 2.31112 2.32041 2.33429 2.35838 2.36563 2.37075 2.39851 2.40464 2.41382 2.41760 2.43170 2.44505 2.44958 2.45335 2.47436 2.49061 2.49920 2.52169 2.52639 2.54865 2.57500 2.59781 2.61576 2.62758 2.63959 2.65410 2.67152 2.68125 2.68878 2.69585 2.70050 2.70780 2.72109 2.72533 2.73618 2.74523 2.75173 2.75699 2.76240 2.76658 2.77083 2.78184 2.79154 2.80394 2.81386 2.81416 2.81861 2.82430 2.82512 2.83384 2.83797 2.84489 2.85503 2.86745 2.87562 2.87860 2.88566 2.88823 2.89631 2.90190 2.90826 2.92152 2.92943 2.93763 2.94103 2.94419 2.95119 2.96015 2.96339 2.97558 2.98986 2.99416 3.00377 3.01155 3.03376 3.04393 3.04735 3.07009 3.10930 3.11439 3.20260 3.21383 3.23806 3.25696 3.28803 3.28917 3.32164 3.34920 3.35582 3.35852 3.38496 3.38608 3.41306 3.42250 3.44836 3.48264 3.49925 3.50542 3.52399 3.56127 3.57774 3.57925 3.60410 3.61074 3.62207 3.64191 3.66317 3.67372 3.68831 3.71613 3.73171 3.74775 3.75563 3.76204 3.76887 3.77836 3.78057 3.78534 3.79670 3.82396 3.86921 3.87764 3.91095 3.91264 3.92150 3.92958 3.94260 3.95865 3.96405 3.99803 4.02214 4.02916 4.04261 4.10340 4.11732 4.15892 4.16024 4.16825 4.17405 4.19819 4.27600 4.28876 4.37765 4.41747 4.42989 4.48632 4.70415 4.84926 4.89287 4.90361 4.91267 4.92652 4.95388 5.08174 5.11502 5.13999 5.26767 5.27202 5.31078 5.35237 5.80043 5.82224 6.32804 6.34624 6.36508 6.38794 6.39442 6.41946 6.46769 6.71970 6.72995 23.50549 23.63200 23.69162 23.76027 23.80577 23.87427 23.91331 23.93707 23.94254 23.94612 23.95455 23.97012 23.99031 24.03962 24.08077 24.08696 24.10097 24.10841 24.16234 24.18367 35.54979 35.60803 35.61857 35.64316 50.05369 50.07374 66.75526 66.76553 66.81709 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 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.134840 -0.142691 -0.097371 -0.382832 -0.404326 0.344092 0.110065 -0.158905 -0.160063 -0.142280 0.925922 -1.008138 -0.911158 -0.708908 1.527838 0.110646 0.392663 0.996305 -0.548768 -0.350734 -0.360797 -0.369047 -0.433427 -0.442989 -0.544095 -0.353520 -0.177514 0.916156 0.015664 0.253527 0.224312 0.201880 0.216578 0.173199 0.192292 0.162337 0.187276 0.163838 0.170771 0.172557 0.197625 0.176861 -0.00000 4.79242796e+00 2.73082678e+00 1.45259520e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.1811 6.9411 3.6921 14.4979 -172.1372 -159.4481 -164.4450 35.7363 -0.8425 -8.5369 -6.7938 5.8953 0.8985 35.7363 -0.8425 -8.5369 41.2438 115.5798 7.9712 36.7803 77.3341 105.5177 -19.5834 1.3299 -27.9149 -1.8675 -13763.8393 -3028.6119 -1467.6223 731.7817 12.4638 383.5488 -115.6093 122.9604 -50.7191 -2577.6615 -2254.0765 -818.2282 -133.7777 -25.9354 22.6067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.4297109 2.464E-9 4.413E-6 -8.2921128,9.9949863,-1.7028735,25.1206386,-6.7370398,2.6386247 C01 [X(C20H13F3N4O2)] -4.5530633 -2.4462464 2.4125311 0.000002420 0.000006834 0.000000626 0.000000956 0.000012404 -0.000003275 0.000006358 0.000000132 0.000000187 -0.000000955 0.000002632 0.000000019 0.000007291 0.000001469 -0.000000811 0.000001535 -0.000004875 0.000003036 0.000007634 -0.000000959 0.000002197 -0.000003175 -0.000007159 0.000000696 -0.000005059 -0.000002880 0.000000508 0.000001011 -0.000000702 -0.000000716 -0.000005697 0.000002010 -0.000003566 -0.000003067 -0.000001199 0.000005912 0.000001403 -0.000006481 -0.000001454 -0.000003822 0.000005660 0.000003605 0.000003828 0.000006949 0.000001278 0.000003044 -0.000004521 -0.000001162 0.000002761 -0.000002232 0.000001327 -0.000001920 -0.000001912 -0.000001038 -0.000001679 0.000000546 -0.000001406 0.000005908 -0.000004862 0.000001313 -0.000003553 0.000004448 -0.000001870 0.000004649 -0.000000367 0.000000761 -0.000000960 0.000007113 -0.000007250 -0.000001360 0.000005106 -0.000002354 -0.000002089 0.000007082 0.000001128 0.000001880 -0.000004523 0.000005383 -0.000001356 -0.000003186 0.000004225 -0.000013591 0.000012749 -0.000003603 -0.000005231 -0.000014912 -0.000002745 -0.000003801 -0.000002043 -0.000000265 0.000000907 -0.000006789 0.000000137 0.000003093 -0.000005585 -0.000000747 0.000005601 0.000001311 0.000000069 0.000000312 0.000006248 -0.000000395 0.000005596 -0.000005712 0.000001178 -0.000001496 0.000002441 -0.000001518 0.000007083 -0.000002381 0.000002236 -0.000003104 0.000006294 -0.000002107 -0.000003852 0.000007970 -0.000003744 -0.000001767 -0.000008990 0.000001506 -0.000001777 -0.000003122 0.000000726 -0.000003959 -0.000004006 0.000001971 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3507,-.0499,-2.574;5.8551,1.2937,-1.7597;5.6961,-.7405,-1.0156;-.6519,1.9725,.9527;1.3297,-2.3007,.593;-1.926,.0766,1.0437;-.9651,-2.049,.7606;-6.0601,1.5752,-.9795;-4.0921,1.5938,-2.3213;-2.0785,-1.2692,.9235;.4903,-.0896,.7774;-3.1058,.9303,1.2737;-.6603,.7367,.9248;.4135,-1.4849,.702;1.8258,.5515,.6953;-3.3403,-1.9001,.9542;-1.0693,-3.4098,.6442;-3.9235,1.1864,.031;2.7323,.1846,-.3063;-3.4366,-3.2664,.8349;2.2164,1.5307,1.6205;-2.277,-4.0426,.6787;3.9878,.7859,-.3744;3.4734,2.1251,1.5488;4.3721,1.7562,.5516;-5.309,1.3145,.096;-3.3569,1.3376,-1.2335;4.9583,.3336,-1.4236;-5.4099,1.7033,-2.1382;-2.7209,1.8742,1.655;-3.7196,.4908,2.0601;-4.2346,-1.3087,1.0618;-.1256,-3.9189,.5244;2.4554,-.5667,-1.0338;-4.4125,-3.736,.8586;1.5294,1.8267,2.4031;-2.3194,-5.1187,.5817;3.7554,2.8784,2.2755;5.3511,2.2153,.4935;-5.8312,1.2015,1.0425;-2.2855,1.2477,-1.3821;-6.0107,1.9139,-3.0167; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization Triflumezopyrim CONF3 octanol EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3507,-.0499,-2.574;5.8551,1.2937,-1.7597;5.6961,-.7405,-1.0156;-.6519,1.9725,.9527;1.3297,-2.3007,.593;-1.926,.0766,1.0437;-.9651,-2.049,.7606;-6.0601,1.5752,-.9795;-4.0921,1.5938,-2.3213;-2.0785,-1.2692,.9235;.4903,-.0896,.7774;-3.1058,.9303,1.2737;-.6603,.7367,.9248;.4135,-1.4849,.702;1.8258,.5515,.6953;-3.3403,-1.9001,.9542;-1.0693,-3.4098,.6442;-3.9235,1.1864,.031;2.7323,.1846,-.3063;-3.4366,-3.2664,.8349;2.2164,1.5307,1.6205;-2.277,-4.0426,.6787;3.9878,.7859,-.3744;3.4734,2.1251,1.5488;4.3721,1.7562,.5516;-5.309,1.3145,.096;-3.3569,1.3376,-1.2335;4.9583,.3336,-1.4236;-5.4099,1.7033,-2.1382;-2.7209,1.8742,1.655;-3.7196,.4908,2.0601;-4.2346,-1.3087,1.0618;-.1256,-3.9189,.5244;2.4554,-.5667,-1.0338;-4.4125,-3.736,.8586;1.5294,1.8267,2.4031;-2.3194,-5.1187,.5817;3.7554,2.8784,2.2755;5.3511,2.2153,.4935;-5.8312,1.2015,1.0425;-2.2855,1.2477,-1.3821;-6.0107,1.9139,-3.0167; Optimization Triflumezopyrim CONF3 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 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/octanol/CONF3/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 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3564 1.3561 1.3655 1.2361 1.2316 1.3598 1.4743 1.4325 1.369 1.4907 1.3697 1.3375 1.3348 1.3378 1.3349 1.411 1.4242 1.3994 1.4837 1.5095 1.0883 1.0901 1.3999 1.4026 1.3748 1.0776 1.3639 1.0789 1.3929 1.3939 1.3937 1.0818 1.4041 1.0834 1.3922 1.0827 1.0813 1.3953 1.4991 1.3921 1.084 1.0829 1.0868 1.0853 1.0849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.8079 123.2247 116.9485 122.7679 120.9382 116.2938 116.3119 116.5348 118.8822 122.7495 118.3678 122.6686 118.8271 118.504 113.7857 105.8905 109.2478 109.4434 110.9335 107.2228 117.7 125.2347 117.0647 116.1519 128.6386 115.2094 120.6111 121.0544 118.3331 120.338 119.927 119.7321 121.7474 114.3123 123.9403 121.0626 123.0263 115.8971 120.345 119.8294 119.8252 120.0795 119.4732 120.4468 121.0302 119.4023 119.5674 118.5255 119.6161 121.8578 121.0448 119.1598 119.7364 120.4373 119.8029 119.7597 118.8087 120.5456 120.6455 122.61 116.7935 120.5964 122.3444 116.5558 121.0994 106.6336 105.8441 112.8838 105.881 112.8326 112.2111 126.3 116.8586 116.8411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 -177.5719 2.6839 4.0567 -175.6875 -77.9214 161.8335 46.6523 100.5503 -19.6948 -134.876 174.7309 -4.9934 -3.6838 176.5919 -0.3154 179.4401 179.5629 -0.6815 177.8692 -2.1978 -2.0144 177.9186 0.3172 -179.7459 -179.7969 0.14 0.284 -179.5661 0.1303 179.9378 0.1862 179.9516 -0.3616 179.8309 -179.6646 0.9504 0.5899 -178.7951 -177.5124 2.1888 2.2668 -178.032 -178.9506 1.1264 1.2695 -178.6534 -131.9194 48.5222 47.8691 -131.6894 145.8162 -35.5989 -95.961 82.6238 22.1526 -159.2625 -179.6937 0.5527 -0.1234 -179.8771 179.5361 -0.3602 -0.0322 -179.9285 -0.1331 -179.8972 179.2532 -0.5109 0.1557 179.8881 -179.775 -0.0425 178.2558 -1.8997 -0.4253 179.4192 -178.4751 1.77 0.1774 -179.5775 0.3427 177.5424 -179.9036 -2.7039 -0.2405 -179.9666 179.5212 -0.2049 -0.027 -179.874 179.8692 0.0222 -0.3965 179.7587 -177.5802 2.5749 33.1495 154.1356 -86.3517 -149.6135 -28.6275 90.8853 0.2381 -179.9173 -179.9149 -0.0702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00235 0.00393 0.00624 0.00772 0.00821 0.00975 0.01140 0.01349 0.01465 0.01533 0.01594 0.01667 0.01712 0.01720 0.01808 0.01926 0.01990 0.02032 0.02217 0.02308 0.02326 0.02415 0.02624 0.02631 0.02778 0.02885 0.02972 0.03031 0.03113 0.03769 0.03931 0.04454 0.04863 0.04966 0.05933 0.06187 0.09044 0.10777 0.11193 0.11236 0.11747 0.11794 0.12059 0.12173 0.12215 0.12269 0.12367 0.12742 0.12842 0.13543 0.13603 0.13789 0.17147 0.18254 0.18740 0.18810 0.18998 0.19156 0.19440 0.19738 0.20116 0.20872 0.20982 0.21451 0.22472 0.23049 0.23482 0.23764 0.24069 0.24495 0.24683 0.24815 0.26290 0.26936 0.27538 0.29111 0.29579 0.30663 0.30823 0.32471 0.32878 0.33465 0.33818 0.34211 0.34988 0.35219 0.35517 0.35619 0.35739 0.36013 0.36123 0.36234 0.36383 0.36604 0.36765 0.37395 0.38328 0.38417 0.40448 0.41803 0.42943 0.43462 0.43643 0.44668 0.44995 0.45968 0.46419 0.46615 0.47023 0.49340 0.49717 0.49800 0.50421 0.51289 0.52551 0.56737 0.57219 0.70438 0.73512 Angle between quadratic step and forces= 62.54 degrees. 1 2 0.00085519 0.00000033 0.00000017 0.00000001 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.56329 2.56262 2.58047 2.33581 2.32742 2.56957 2.78611 2.70694 2.58712 2.81709 2.58841 2.52746 2.52243 2.52799 2.52265 2.66645 2.69135 2.64442 2.80381 2.85263 2.05663 2.05997 2.64544 2.65060 2.59798 2.03642 2.57735 2.03887 2.63224 2.63407 2.63374 2.04436 2.65342 2.04725 2.63095 2.04594 2.04331 2.63665 2.83281 2.63077 2.04855 2.04638 2.05383 2.05093 2.05023 2.09104 2.15068 2.04114 2.14270 2.11077 2.02971 2.03003 2.03392 2.07489 2.14238 2.06591 2.14097 2.07392 2.06828 1.98593 1.84814 1.90673 1.91015 1.93616 1.87139 2.05425 2.18576 2.04316 2.02723 2.24517 2.01078 2.10506 2.11280 2.06530 2.10029 2.09312 2.08972 2.12489 1.99513 2.16317 2.11294 2.14721 2.02279 2.10042 2.09142 2.09134 2.09578 2.08520 2.10219 2.11237 2.08396 2.08685 2.06866 2.08770 2.12682 2.11263 2.07973 2.08979 2.10203 2.09096 2.09020 2.07360 2.10392 2.10566 2.13995 2.03843 2.10480 2.13531 2.03428 2.11358 1.86111 1.84733 1.97019 1.84797 1.96930 1.95845 2.20435 2.03957 2.03926 -3.09921 0.04684 0.07080 -3.06633 -1.35998 2.82453 0.81424 1.75493 -0.34374 -2.35403 3.04963 -0.08715 -0.06429 3.08211 -0.00551 3.13182 3.13396 -0.01189 3.10440 -0.03836 -0.03516 3.10527 0.00554 -3.13716 -3.13805 0.00244 0.00496 -3.13402 0.00227 3.14051 0.00325 3.14075 -0.00631 3.13864 -3.13574 0.01659 0.01030 -3.12056 -3.09818 0.03820 0.03956 -3.10725 -3.12328 0.01966 0.02216 -3.11809 -2.30243 0.84687 0.83547 -2.29841 2.54497 -0.62132 -1.67484 1.44206 0.38664 -2.77965 -3.13625 0.00965 -0.00215 -3.13945 3.13350 -0.00629 -0.00056 -3.14035 -0.00232 -3.13980 3.12856 -0.00892 0.00272 3.13964 -3.13766 -0.00074 3.11115 -0.03316 -0.00742 3.13146 -3.11498 0.03089 0.00310 -3.13422 0.00598 3.09870 -3.13991 -0.04719 -0.00420 -3.14101 3.13324 -0.00358 -0.00047 -3.13939 3.13931 0.00039 -0.00692 3.13738 -3.09936 0.04494 0.57857 2.69017 -1.50712 -2.61125 -0.49964 1.58625 0.00416 -3.14015 -3.14011 -0.00123 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00004 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00004 0.00006 0.00002 -0.00006 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00006 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00076 0.00073 0.00069 0.00066 -0.00052 -0.00055 -0.00055 -0.00045 -0.00049 -0.00049 -0.00027 -0.00028 -0.00033 -0.00034 -0.00047 -0.00044 -0.00029 -0.00026 -0.00003 -0.00015 -0.00020 -0.00032 0.00009 0.00005 0.00025 0.00021 -0.00001 0.00003 0.00002 0.00008 -0.00002 -0.00004 0.00000 -0.00007 0.00026 0.00032 0.00024 0.00029 -0.00040 -0.00039 -0.00028 -0.00026 0.00044 0.00058 0.00032 0.00045 -0.00003 -0.00005 0.00009 0.00007 -0.00033 -0.00031 -0.00027 -0.00025 -0.00028 -0.00026 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00009 -0.00006 0.00012 0.00004 0.00016 0.00009 0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00002 0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00005 -0.00014 -0.00007 -0.00018 -0.00010 0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00002 0.00004 -0.00006 -0.00004 -0.00006 -0.00011 -0.00009 -0.00011 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00004 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00004 0.00006 0.00002 -0.00006 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00006 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00076 0.00073 0.00069 0.00066 -0.00052 -0.00055 -0.00055 -0.00045 -0.00049 -0.00049 -0.00027 -0.00028 -0.00033 -0.00034 -0.00047 -0.00044 -0.00029 -0.00026 -0.00003 -0.00015 -0.00020 -0.00032 0.00009 0.00005 0.00025 0.00021 -0.00001 0.00003 0.00002 0.00008 -0.00002 -0.00004 0.00000 -0.00007 0.00026 0.00032 0.00024 0.00029 -0.00040 -0.00039 -0.00028 -0.00026 0.00044 0.00058 0.00032 0.00045 -0.00003 -0.00005 0.00009 0.00007 -0.00033 -0.00031 -0.00027 -0.00025 -0.00028 -0.00026 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00009 -0.00006 0.00012 0.00004 0.00016 0.00009 0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00002 0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00005 -0.00014 -0.00007 -0.00018 -0.00010 0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00000 0.00002 0.00004 -0.00006 -0.00004 -0.00006 -0.00011 -0.00009 -0.00011 0.00001 -0.00001 0.00002 -0.00001 2.56327 2.56263 2.58051 2.33582 2.32743 2.56957 2.78614 2.70694 2.58713 2.81706 2.58841 2.52747 2.52243 2.52799 2.52265 2.66645 2.69132 2.64442 2.80382 2.85263 2.05664 2.05997 2.64545 2.65059 2.59798 2.03641 2.57735 2.03887 2.63223 2.63407 2.63374 2.04436 2.65341 2.04725 2.63096 2.04593 2.04331 2.63666 2.83279 2.63076 2.04855 2.04638 2.05383 2.05092 2.05023 2.09106 2.15066 2.04113 2.14269 2.11077 2.02973 2.03002 2.03393 2.07488 2.14240 2.06590 2.14097 2.07397 2.06825 1.98600 1.84816 1.90667 1.91013 1.93613 1.87141 2.05424 2.18577 2.04316 2.02725 2.24515 2.01079 2.10499 2.11285 2.06532 2.10030 2.09312 2.08972 2.12489 1.99512 2.16317 2.11292 2.14724 2.02278 2.10041 2.09142 2.09135 2.09578 2.08521 2.10219 2.11236 2.08396 2.08686 2.06866 2.08770 2.12682 2.11262 2.07975 2.08978 2.10203 2.09096 2.09020 2.07361 2.10390 2.10567 2.13996 2.03842 2.10480 2.13531 2.03428 2.11359 1.86111 1.84732 1.97021 1.84796 1.96930 1.95845 2.20434 2.03957 2.03927 -3.09846 0.04757 0.07149 -3.06566 -1.36050 2.82398 0.81369 1.75448 -0.34423 -2.35452 3.04936 -0.08743 -0.06463 3.08177 -0.00597 3.13138 3.13367 -0.01216 3.10437 -0.03851 -0.03536 3.10495 0.00562 -3.13711 -3.13779 0.00266 0.00494 -3.13399 0.00229 3.14059 0.00323 3.14071 -0.00631 3.13857 -3.13548 0.01691 0.01053 -3.12027 -3.09858 0.03781 0.03929 -3.10751 -3.12284 0.02023 0.02247 -3.11764 -2.30246 0.84682 0.83556 -2.29834 2.54464 -0.62163 -1.67511 1.44181 0.38636 -2.77991 -3.13626 0.00966 -0.00215 -3.13942 3.13350 -0.00628 -0.00058 -3.14035 -0.00236 -3.13980 3.12847 -0.00898 0.00284 3.13969 -3.13750 -0.00065 3.11116 -0.03319 -0.00743 3.13140 -3.11497 0.03091 0.00312 -3.13418 0.00600 3.09868 -3.13992 -0.04724 -0.00434 -3.14108 3.13306 -0.00367 -0.00046 -3.13939 3.13931 0.00038 -0.00695 3.13738 -3.09934 0.04498 0.57850 2.69013 -1.50719 -2.61136 -0.49973 1.58614 0.00417 -3.14016 -3.14009 -0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.003529 0.000855 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.630784e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2652.6460507709 42 42 42 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 -0.0457391119 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.175303 0.000000 2.171630 2.171875 0.000000 6.446187 7.082306 7.178553 0.000000 4.921616 6.239734 4.907877 4.723957 0.000000 7.245707 8.359786 7.937549 2.286012 4.056351 0.000000 6.585859 8.002581 7.017053 4.038209 2.314661 2.349798 0.000000 10.656773 11.944039 11.982157 5.756724 8.491432 4.840495 6.490115 0.000000 8.605030 9.967643 10.147130 4.764266 7.284025 4.279964 5.704967 2.381923 0.000000 7.419844 8.758494 8.030247 3.541838 3.576203 1.359758 1.369047 5.250257 4.772921 0.000000 5.112376 6.093624 5.544316 2.363772 2.372218 2.436540 2.440815 6.983233 5.782279 2.830459 0.000000 8.447766 9.467416 9.246966 2.685309 5.529579 1.474346 3.704317 3.771043 3.786499 2.452700 3.770710 0.000000 6.162003 7.068755 6.808173 1.236059 3.646371 1.432452 2.807180 5.786847 4.801048 2.456692 1.424199 2.477867 0.000000 5.319068 6.587221 5.604472 3.626411 1.231619 2.833374 1.490739 7.355183 6.238547 2.511136 1.399366 4.306422 2.477518 0.000000 4.174375 4.776356 4.424477 2.867798 2.896799 3.797708 3.815233 8.126506 6.723747 4.314022 1.483711 4.979824 2.503493 2.478160 0.000000 8.661537 10.105510 9.321005 4.714285 4.701013 2.432240 2.387668 4.818196 4.847928 1.411026 4.240546 2.858046 3.759847 3.785085 5.724134 0.000000 7.142950 8.709153 7.459951 5.407214 2.643488 3.612251 1.369725 7.238406 6.554985 2.382979 3.670626 4.835270 4.176095 2.430528 4.906726 2.744512 0.000000 8.762231 9.941850 9.866410 3.488741 6.330248 2.499531 4.444349 2.395216 2.393270 3.198542 4.654789 1.509544 3.413232 5.137667 5.822311 3.274026 5.444936 0.000000 2.795794 3.618617 3.184828 4.029186 2.992114 4.851165 4.449519 8.927080 7.253898 5.173996 2.505283 6.093936 3.651050 3.029949 1.399906 6.543028 5.317458 6.739248 0.000000 9.088845 10.670597 9.654533 5.934099 4.869122 3.674357 2.755996 5.797930 5.832061 2.416753 5.051231 4.232474 4.872447 4.244343 6.502910 1.374790 2.379244 4.550859 7.160055 0.000000 4.964631 4.972136 4.920953 2.977972 4.064656 4.427916 4.865787 8.675406 7.439109 5.174158 2.513141 5.367203 3.064259 3.631489 1.402638 6.564405 6.013119 6.351728 2.406436 7.455546 0.000000 8.393303 10.027632 8.794593 6.236762 4.006240 4.150232 2.387935 6.972917 6.638088 2.791254 4.826346 5.076494 5.051403 3.712344 6.159461 2.407622 1.363876 5.520235 6.628169 1.404128 7.220778 0.000000 2.380860 2.379868 2.378959 4.969483 4.186679 6.122642 5.818605 10.096962 8.350356 6.535164 3.784960 7.283971 4.826480 4.369259 2.423544 7.917100 6.649477 7.931821 1.393715 8.544248 2.769890 7.979411 0.000000 4.743191 4.160523 4.441663 4.170874 5.009600 5.796897 6.143638 9.878307 8.514512 6.537251 3.794571 6.692424 4.404956 4.807429 2.432905 7.936085 7.217265 7.609143 2.784989 8.793422 1.392239 8.477272 2.399336 0.000000 3.610021 2.784881 3.231541 5.044568 5.071071 6.536690 6.558093 10.545457 8.939977 7.134528 4.304221 7.557909 5.148095 5.118307 2.820536 8.544638 7.503622 8.331436 2.427931 9.288745 2.416639 8.823386 1.395253 1.392141 0.000000 10.114360 11.317356 11.250426 4.780776 7.575579 3.725016 5.533931 1.337473 2.720740 4.218596 6.005640 2.527608 4.757284 6.399292 7.200489 3.866083 6.371393 1.392920 8.130280 5.003648 7.681360 6.183169 9.323704 8.938558 9.701864 0.000000 7.945322 9.227127 9.291008 3.535492 6.207855 2.970465 4.600666 2.725485 1.337754 3.616993 4.569618 2.552501 3.505899 5.091975 5.585568 3.907638 5.594328 1.393889 6.266344 5.047902 6.264551 5.811156 7.415285 7.417106 7.943457 2.362021 0.000000 1.356435 1.356079 1.365525 6.309264 4.916622 7.317588 6.747942 11.097010 9.181767 7.589158 4.998702 8.524167 6.102954 5.336691 3.788137 8.916853 7.390620 9.040476 2.495113 9.409292 4.268191 8.713259 1.499057 3.774822 2.503753 10.425431 8.377736 0.000000 9.926348 11.278848 11.427013 5.680257 8.301454 4.990904 6.499167 1.334815 1.334927 5.413727 6.821127 4.189025 5.733749 7.221034 7.855654 5.179927 7.261293 2.679915 8.482797 6.118109 8.504067 7.125014 9.605696 9.627281 10.145212 2.270075 2.273147 10.482696 0.000000 8.461291 9.249057 9.209486 2.187150 5.913079 2.058351 4.390211 4.263822 4.215464 3.290678 3.864991 1.088324 2.464352 4.692084 4.831431 3.888473 5.627580 2.134694 6.036449 5.254508 4.949366 6.013207 7.092897 6.200234 7.179224 3.072796 3.005985 8.415521 4.652810 0.000000 9.321822 10.339762 9.981558 3.582243 5.953146 2.102764 3.965640 3.986634 4.533489 2.661289 4.439034 1.090091 3.272423 4.778078 5.711173 2.661469 4.923739 2.154733 6.878999 3.961990 6.042422 4.953901 8.088116 7.393971 8.327754 2.657535 3.420048 9.352366 4.685457 1.753651 0.000000 9.408020 10.795212 10.161603 4.859429 5.671479 2.692465 3.365782 3.976954 4.459854 2.160896 4.887917 2.516402 4.120526 4.665370 6.350073 1.077626 3.822067 2.717490 7.255334 2.126222 7.070403 3.384290 8.605710 8.452294 9.150359 2.994703 3.611349 9.663575 4.549010 3.574084 2.121348 0.000000 6.678833 8.255796 6.809309 5.930314 2.177483 4.413046 2.063271 8.225870 7.363532 3.315714 3.886748 5.740869 4.703328 2.499379 4.880762 3.820202 1.078921 6.382122 5.069204 3.388864 6.031992 2.160417 6.313750 7.108589 7.241327 7.378330 6.415783 6.908373 8.162266 6.447742 5.892385 4.897528 0.000000 2.496283 3.942887 3.245440 4.477594 2.630651 4.891455 4.137256 8.780888 7.013975 4.988094 2.714748 6.204237 3.904181 2.832880 2.153309 6.270557 4.829304 6.700582 1.081831 6.745011 3.391420 6.116361 2.147695 3.866762 3.403405 8.068562 6.119539 2.688354 8.260495 6.323088 6.987196 7.049710 4.508543 0.000000 10.107625 11.729395 10.708435 6.836526 5.924869 4.555586 3.839312 5.856845 6.214660 3.396604 6.110667 4.863568 5.838622 5.327565 7.571403 2.128222 3.365938 5.015390 8.232682 1.083359 8.500696 2.164929 9.619435 9.849677 10.364733 5.185865 5.588677 10.468216 6.289855 5.913558 4.448550 2.442291 4.303787 7.797059 0.000000 6.021094 6.027054 5.969944 2.623498 4.511292 4.104886 4.893008 8.312945 7.346846 4.979042 2.719378 4.854264 2.857942 3.886578 2.151887 6.300960 6.104746 5.980914 3.388935 7.284171 1.082662 7.204938 3.852532 2.144308 3.393222 7.235235 6.110631 5.350766 8.294140 4.315850 5.427136 6.697297 6.267446 4.289360 8.284662 0.000000 8.952112 10.650034 9.271867 7.294011 4.610528 5.230616 3.359910 7.825550 7.525181 3.872126 5.764011 6.139026 6.095612 4.548387 7.024683 3.397073 2.118226 6.529220 7.377857 2.177940 8.115833 1.081272 8.692432 9.325398 9.593742 7.110578 6.786421 9.312020 7.968029 7.086145 5.967629 4.291253 2.501022 6.791797 2.523867 8.146711 0.000000 5.696258 4.816936 5.262541 4.689832 5.961339 6.453300 6.989809 10.422893 9.185036 7.284583 4.659878 7.202406 5.090087 5.716827 3.410978 8.656132 8.091986 8.177216 3.869011 9.568573 2.147959 9.318797 3.384486 1.084045 2.147411 9.453016 8.079087 4.648227 10.240348 6.582982 7.849990 9.101952 8.020737 4.950800 10.605332 2.465266 10.184546 0.000000 3.942326 2.486014 3.336699 6.025390 6.047792 7.604752 7.625632 11.523615 9.873392 8.217426 5.387108 8.589461 6.205522 6.173694 3.903428 9.627508 8.537340 9.342972 3.409056 10.362827 3.400731 9.868322 2.157585 2.155829 1.082899 10.705473 8.920836 2.714812 11.089949 8.162229 9.365106 10.228768 8.223414 4.296224 11.440285 4.289899 10.612793 2.482219 0.000000 10.877276 12.017937 11.869538 5.237147 7.984084 4.064010 5.858645 2.068952 3.807029 4.494548 6.457403 2.748593 5.193101 6.806504 7.692361 3.979022 6.640625 2.159290 8.728499 5.073359 8.075064 6.345491 9.929383 9.363975 10.230105 1.086839 3.364671 11.101715 3.247500 3.240630 2.449396 2.974959 7.683757 8.723813 5.140557 7.511325 7.245001 9.809940 11.241544 0.000000 6.866130 8.149570 8.233748 2.940355 5.437139 2.717673 4.147671 3.810033 2.065344 3.419640 3.762626 2.797703 2.867896 4.369825 4.658737 4.059565 5.222793 2.164164 5.240835 5.159166 5.418846 5.677559 6.370522 6.521130 6.951397 3.366124 1.085305 7.301433 3.246670 3.131470 3.805054 4.038178 5.915594 5.088229 5.863681 5.405280 6.662518 7.247790 7.922899 4.295631 0.000000 10.555127 11.948371 12.169664 6.669129 9.201888 6.045530 7.445180 2.065759 2.065668 6.412485 7.789259 5.273904 6.749012 8.164000 8.777624 6.119367 8.133955 3.764848 9.315420 6.949550 9.451833 7.942077 10.403096 10.527892 10.980009 3.246672 3.248823 11.196215 1.084934 5.713991 5.748814 5.493056 9.010846 9.042151 7.035196 9.286308 8.719642 11.149673 11.895508 4.125164 4.122208 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5662,-.3764,-2.325;-6.0881,-1.3448,-1.1092;-5.7891,.802,-.9716;.5161,-1.6485,1.4309;-1.2701,2.4719,-.0346;1.8847,.1149,.9378;1.0153,2.134,.1078;5.8238,-2.1411,-.743;3.787,-2.4086,-1.9487;2.0963,1.3622,.4395;-.5314,.351,.7292;3.032,-.7133,1.3519;.5835,-.4721,1.0576;-.3905,1.6628,.263;-1.8993,-.2032,.8818;3.3873,1.897,.2434;1.1796,3.3998,-.3891;3.7672,-1.3547,.2;-2.84,-.0729,-.1468;3.5439,3.1676,-.2575;-2.2864,-.8608,2.0586;2.417,3.9408,-.58;-4.1253,-.59,.005;-3.573,-1.3722,2.2049;-4.5056,-1.2392,1.1799;5.1462,-1.5458,.2447;3.1256,-1.8152,-.9486;-5.1282,-.387,-1.0905;5.1059,-2.5449,-1.7934;2.6226,-1.4884,1.9969;3.7086,-.112,1.9593;4.2561,1.304,.4776;.257,3.9135,-.6101;-2.5666,.4283,-1.0657;4.5415,3.5636,-.4041;-1.573,-.9703,2.8656;2.5067,4.9429,-.9761;-3.8516,-1.8752,3.1239;-5.5077,-1.6345,1.2906;5.7241,-1.2074,1.1006;2.0535,-1.7035,-1.0749;5.6468,-3.028,-2.6003; 0.2810497 0.0868134 0.0773148 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= 716 RedAO= T EigKep= 1.30D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.08D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42971091011 -1439.42971091 1 1.433916956763e+03 -8.673123914265e+03 3.147176096225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13035 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= 730000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 4.09D+02 7.76D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 7.51D+01 1.65D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 6.76D-01 1.04D-01. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 3.32D-03 5.92D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 9.88D-06 2.45D-04. 126 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 2.11D-08 1.15D-05. 69 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 4.41D-11 5.13D-07. 4 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 8.21D-14 3.22D-08. 3 vectors produced by pass 8 Test12= 6.22D-14 1.00D-09 XBig12= 1.43D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 832 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.191 34.269 380.681 -5.859 -49.849 299.262 502.120 26.611 441.386 6.385 -65.168 360.801 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51326.600S Tue Nov 7 20:42:22 2023 -24.71776 -24.71730 -24.71278 -19.10569 -19.10184 -14.42501 -14.39448 -14.33213 -14.33163 -10.43273 -10.30931 -10.29482 -10.29330 -10.24740 -10.24721 -10.23259 -10.23188 -10.23169 -10.22049 -10.21242 -10.20991 -10.20436 -10.20283 -10.19766 -10.18762 -10.18747 -10.18514 -10.18183 -10.18097 -1.32023 -1.23481 -1.22925 -1.07884 -1.05572 -1.02237 -1.00129 -0.96669 -0.90316 -0.88044 -0.85994 -0.83315 -0.81370 -0.80005 -0.78400 -0.75539 -0.73153 -0.71003 -0.68827 -0.68060 -0.67208 -0.66001 -0.64656 -0.63509 -0.62466 -0.59934 -0.59594 -0.58292 -0.57776 -0.55190 -0.54551 -0.54199 -0.53373 -0.50831 -0.50514 -0.50391 -0.49237 -0.48560 -0.48127 -0.47921 -0.46874 -0.46635 -0.46111 -0.45714 -0.44518 -0.44134 -0.44047 -0.43714 -0.43038 -0.42621 -0.42385 -0.41970 -0.41796 -0.41523 -0.41135 -0.40904 -0.40152 -0.39214 -0.37901 -0.36421 -0.35888 -0.34836 -0.33163 -0.33005 -0.31812 -0.30128 -0.29044 -0.28271 -0.27565 -0.27016 -0.26781 -0.26261 -0.22234 -0.08637 -0.05896 -0.04813 -0.04379 -0.03444 -0.02381 -0.01155 -0.00159 0.01068 0.01489 0.01911 0.02334 0.03023 0.03138 0.03584 0.04166 0.04507 0.04707 0.04886 0.05210 0.05670 0.05877 0.06259 0.06590 0.06760 0.07111 0.07536 0.07793 0.08348 0.08698 0.08769 0.09253 0.09915 0.10078 0.10332 0.10649 0.10768 0.11032 0.11327 0.11637 0.11817 0.12364 0.12499 0.12862 0.13270 0.13427 0.13675 0.13932 0.14163 0.14436 0.14618 0.14803 0.15117 0.15275 0.15970 0.16248 0.16345 0.16512 0.16619 0.17055 0.17164 0.17542 0.17603 0.17781 0.18328 0.18542 0.18890 0.19247 0.19410 0.19515 0.19935 0.19999 0.20264 0.20420 0.20616 0.21014 0.21140 0.21636 0.21691 0.21762 0.22102 0.22387 0.22600 0.22729 0.23061 0.23157 0.23532 0.23787 0.23908 0.24025 0.24221 0.24545 0.24638 0.25284 0.25487 0.25771 0.25957 0.26176 0.26374 0.26458 0.26620 0.26899 0.27080 0.27374 0.27879 0.27959 0.28108 0.28292 0.28729 0.28864 0.29312 0.29477 0.29955 0.30073 0.30565 0.30605 0.30886 0.31289 0.31670 0.31989 0.32624 0.32861 0.33476 0.33575 0.33952 0.34149 0.34419 0.34557 0.34655 0.35142 0.35246 0.35917 0.36135 0.36534 0.36734 0.37139 0.37361 0.37700 0.38005 0.38515 0.39118 0.39642 0.39667 0.39880 0.40405 0.40957 0.41331 0.41562 0.42265 0.42584 0.43884 0.44116 0.44654 0.45404 0.46382 0.46892 0.47703 0.48510 0.48797 0.49195 0.49410 0.50603 0.51198 0.51960 0.52306 0.52625 0.53534 0.53750 0.54084 0.54775 0.55169 0.56130 0.56902 0.57159 0.57829 0.58074 0.58659 0.59596 0.59965 0.60541 0.60628 0.61131 0.61729 0.62427 0.62993 0.63271 0.63524 0.64019 0.64712 0.65100 0.65384 0.65648 0.66095 0.66696 0.66932 0.67269 0.68394 0.68998 0.69508 0.69797 0.70185 0.70822 0.70964 0.71307 0.71973 0.72257 0.72679 0.72750 0.73592 0.74039 0.74301 0.75107 0.75426 0.75774 0.76211 0.76545 0.77071 0.77725 0.78087 0.78416 0.79154 0.79750 0.80264 0.81120 0.81701 0.82277 0.82932 0.83784 0.84993 0.85295 0.85570 0.86404 0.86688 0.87677 0.88221 0.88298 0.89326 0.89788 0.90059 0.90949 0.91953 0.92676 0.93309 0.93893 0.94648 0.94766 0.95017 0.95301 0.96089 0.96480 0.96802 0.97634 0.99237 0.99342 0.99916 1.00878 1.01798 1.02164 1.03756 1.04293 1.04865 1.05179 1.05973 1.06336 1.06870 1.07572 1.08432 1.09071 1.09311 1.09687 1.09968 1.10771 1.11033 1.12918 1.13508 1.14463 1.15072 1.15760 1.15979 1.17122 1.17447 1.18392 1.20592 1.21205 1.23048 1.23263 1.25438 1.25716 1.27215 1.28313 1.28794 1.30227 1.31643 1.32429 1.33521 1.34576 1.36139 1.36238 1.37915 1.38491 1.39390 1.40314 1.40839 1.41145 1.42456 1.42672 1.44185 1.45245 1.45925 1.46521 1.47324 1.47774 1.48798 1.49313 1.49394 1.49730 1.51151 1.51915 1.52180 1.52400 1.53092 1.53500 1.54195 1.54911 1.55699 1.55816 1.56842 1.57309 1.57825 1.58450 1.58855 1.59148 1.60383 1.61071 1.61857 1.62047 1.63934 1.64466 1.65635 1.66013 1.67389 1.69151 1.69618 1.70349 1.71294 1.72013 1.72430 1.72699 1.73581 1.74636 1.75346 1.76816 1.77394 1.77685 1.78154 1.79050 1.79528 1.79606 1.80376 1.81680 1.82340 1.83312 1.84054 1.84465 1.85087 1.86935 1.87378 1.88159 1.89196 1.91219 1.92222 1.92533 1.92758 1.93539 1.93901 1.94817 1.95972 1.96386 1.97675 1.98416 1.99469 1.99776 2.00584 2.00814 2.01996 2.02516 2.03132 2.05358 2.05888 2.06426 2.07813 2.08759 2.09736 2.11168 2.11451 2.12134 2.12637 2.16272 2.16660 2.17453 2.18003 2.18970 2.19458 2.20640 2.22446 2.24309 2.24582 2.26454 2.28766 2.29765 2.31112 2.32041 2.33429 2.35838 2.36563 2.37075 2.39851 2.40464 2.41382 2.41760 2.43170 2.44505 2.44958 2.45335 2.47436 2.49061 2.49920 2.52169 2.52639 2.54865 2.57500 2.59781 2.61576 2.62758 2.63959 2.65410 2.67152 2.68125 2.68878 2.69585 2.70050 2.70780 2.72109 2.72533 2.73618 2.74523 2.75173 2.75699 2.76240 2.76658 2.77083 2.78184 2.79154 2.80394 2.81386 2.81416 2.81861 2.82430 2.82512 2.83384 2.83797 2.84489 2.85503 2.86745 2.87562 2.87860 2.88566 2.88823 2.89631 2.90190 2.90826 2.92152 2.92943 2.93763 2.94103 2.94419 2.95119 2.96015 2.96339 2.97558 2.98986 2.99416 3.00377 3.01155 3.03376 3.04393 3.04735 3.07009 3.10930 3.11439 3.20260 3.21383 3.23806 3.25696 3.28803 3.28917 3.32164 3.34920 3.35582 3.35852 3.38496 3.38608 3.41306 3.42250 3.44836 3.48264 3.49925 3.50542 3.52399 3.56127 3.57774 3.57925 3.60410 3.61074 3.62207 3.64191 3.66317 3.67372 3.68831 3.71613 3.73171 3.74775 3.75563 3.76204 3.76887 3.77836 3.78057 3.78534 3.79670 3.82396 3.86921 3.87764 3.91095 3.91264 3.92150 3.92958 3.94260 3.95865 3.96405 3.99803 4.02214 4.02916 4.04261 4.10340 4.11732 4.15892 4.16024 4.16825 4.17405 4.19819 4.27600 4.28876 4.37765 4.41747 4.42989 4.48632 4.70415 4.84926 4.89287 4.90361 4.91267 4.92652 4.95388 5.08174 5.11502 5.13999 5.26767 5.27202 5.31078 5.35237 5.80043 5.82224 6.32804 6.34624 6.36508 6.38794 6.39442 6.41946 6.46769 6.71970 6.72995 23.50549 23.63200 23.69162 23.76027 23.80577 23.87427 23.91331 23.93707 23.94254 23.94612 23.95455 23.97012 23.99031 24.03962 24.08077 24.08696 24.10097 24.10841 24.16234 24.18367 35.54979 35.60803 35.61857 35.64316 50.05369 50.07374 66.75526 66.76553 66.81709 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 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.134840 -0.142691 -0.097371 -0.382832 -0.404327 0.344092 0.110065 -0.158905 -0.160063 -0.142280 0.925922 -1.008138 -0.911158 -0.708908 1.527838 0.110646 0.392663 0.996305 -0.548768 -0.350734 -0.360797 -0.369047 -0.433427 -0.442989 -0.544095 -0.353520 -0.177514 0.916156 0.015664 0.253527 0.224312 0.201880 0.216578 0.173199 0.192292 0.162337 0.187276 0.163838 0.170771 0.172557 0.197625 0.176861 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C -0.134840 -0.142691 -0.097371 -0.382832 -0.404327 0.344092 0.110065 -0.158905 -0.160063 -0.142280 0.925922 -0.530299 -0.911158 -0.708908 1.527838 0.312526 0.609241 0.996305 -0.375568 -0.158442 -0.198460 -0.181772 -0.433427 -0.279151 -0.373324 -0.180964 0.020111 0.916156 0.192525 -0.00000 4.79242767e+00 2.73082640e+00 1.45259548e+00 4.64190888e+02 3.42692246e+01 3.80680829e+02 -5.85937412e+00 -4.98494327e+01 2.99261902e+02 -8.4866 -0.0012 -0.0010 -0.0005 5.3715 8.9512 18.5044 24.7336 25.2540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2313 24.4502 24.7445 35.5402 42.1154 49.5741 72.6302 92.0453 104.0908 122.5263 132.5303 174.3819 196.4051 207.9697 223.2130 255.2145 275.6194 313.6246 327.2203 334.0382 346.1334 376.3162 392.0694 410.5566 417.4048 423.1055 435.6712 455.4958 462.0259 469.2310 524.1155 540.9350 555.0849 562.4183 573.2238 634.3013 641.9208 651.5166 659.9512 685.8584 690.2925 706.4373 714.4093 719.4923 741.1640 745.7681 765.6261 767.7212 783.6460 812.0839 829.0414 851.4520 868.4252 870.7685 911.5432 931.4007 941.3205 952.6048 992.3070 1000.8751 1006.3318 1011.0386 1014.7508 1022.6317 1038.0521 1040.8473 1063.1964 1069.6190 1073.6413 1085.5054 1091.5146 1104.9933 1129.0944 1133.5004 1164.4760 1194.1345 1203.7755 1208.8425 1210.7937 1230.9607 1257.3650 1278.1336 1297.5944 1303.2805 1319.1248 1341.6712 1346.3678 1355.5549 1371.0704 1387.0304 1399.5410 1426.4674 1453.5936 1455.4229 1462.6103 1469.9782 1477.2900 1520.6645 1535.1702 1586.3272 1605.1234 1619.9981 1623.9219 1630.7750 1642.4974 1663.7119 1701.3640 3086.2643 3131.5639 3154.4965 3174.7153 3177.8814 3180.3798 3197.7497 3200.3414 3203.1816 3208.0410 3221.5657 3251.2203 3261.8438 13.1740 9.1214 7.6426 6.3837 7.7627 7.0972 6.2354 6.4348 6.2270 6.7421 7.1653 5.6493 5.2274 5.6629 8.1131 5.5143 5.7107 4.2718 6.5322 5.3717 8.1110 7.7925 4.2339 4.1198 3.9885 4.3408 4.6517 5.0021 6.4868 5.4364 6.5530 3.4867 6.6649 8.9802 10.3263 7.1793 7.4325 7.6250 8.4660 8.0551 6.6263 4.0974 2.1929 5.2268 2.2778 6.3466 6.3162 6.7568 1.5562 1.9384 4.0574 4.4816 1.4036 3.6089 2.5768 1.6090 1.5145 2.3368 1.3251 1.3770 1.3540 1.6046 6.1876 1.3338 4.7351 7.1833 4.2726 5.6057 4.7477 2.1173 4.5402 2.7251 2.0840 4.3743 1.8422 1.3006 1.1352 2.1092 1.8371 4.3026 2.3075 1.9664 3.1525 2.2733 4.1675 5.2075 2.4660 1.6151 1.5879 2.8562 1.3716 2.4154 2.2495 1.4769 3.5128 1.9354 1.8171 2.5596 3.5391 6.8036 5.1880 6.0664 4.6757 8.4171 5.6109 5.9330 10.7243 1.0633 1.1021 1.0922 1.0907 1.0886 1.0940 1.0918 1.0917 1.0963 1.0919 1.0944 1.0952 1.0924 0.0026 0.0032 0.0028 0.0048 0.0081 0.0103 0.0194 0.0321 0.0398 0.0596 0.0742 0.1012 0.1188 0.1443 0.2382 0.2116 0.2556 0.2476 0.4121 0.3531 0.5725 0.6502 0.3835 0.4091 0.4094 0.4578 0.5202 0.6115 0.8159 0.7052 1.0606 0.6011 1.2099 1.6736 1.9991 1.7019 1.8045 1.9069 2.1725 2.2325 1.8603 1.2048 0.6594 1.5942 0.7372 2.0797 2.1814 2.3464 0.5631 0.7532 1.6430 1.9143 0.6237 1.6123 1.2615 0.8224 0.7907 1.2494 0.7687 0.8127 0.8079 0.9664 3.7540 0.8218 3.0062 4.5851 2.8455 3.7787 3.2244 1.4699 3.1870 1.9604 1.5654 3.3113 1.4718 1.0927 0.9692 1.8160 1.5868 3.8412 2.1494 1.8927 3.1274 2.2750 4.2726 5.5230 2.6337 1.7485 1.7587 3.2375 1.5828 2.8957 2.8004 1.8433 4.4275 2.4640 2.3365 3.4873 4.9143 10.0873 7.8753 9.3801 7.2649 13.1886 8.9184 9.6756 18.2899 5.9671 6.3678 6.4032 6.4771 6.4771 6.5197 6.5778 6.5880 6.6275 6.6209 6.6921 6.8208 6.8479 0.8105 0.4345 1.0088 4.4302 0.3091 2.9165 5.2054 3.2975 0.9910 7.6582 1.2383 1.8490 0.2484 1.0687 3.3724 7.4869 4.6187 9.1386 10.4618 4.4950 6.2422 3.3934 6.0799 0.3058 2.6212 8.6474 38.2554 4.1725 9.2208 7.2493 10.2026 8.4303 52.8386 36.6426 9.0970 6.7233 17.4418 11.9076 19.7157 11.5862 6.7894 9.7275 53.1122 23.6564 45.0974 9.2445 48.0063 41.2573 69.2262 54.0205 19.6452 48.0041 2.5278 20.5562 14.6432 36.8403 25.1150 56.2792 0.8249 0.1180 2.3973 1.7170 7.3069 0.2615 50.8144 353.5623 15.5253 257.7602 80.5280 20.4785 91.2260 214.0768 84.5446 5.5325 47.2114 72.1560 0.8821 144.5334 168.2719 11.4942 4.7571 54.5500 169.6746 208.3981 64.8837 112.8155 83.6262 4.4487 21.1917 276.1372 70.8184 55.6614 116.6297 45.8622 146.3529 23.5052 15.9158 57.1472 50.8704 599.9049 242.0061 575.3306 31.3103 1460.7888 93.8712 159.9724 361.3205 17.4819 16.2920 19.3000 19.3668 8.1464 9.4884 3.6766 1.5045 7.0960 0.2677 1.2936 30.5277 0.4442 -0.02 0.49 0.03 0.19 -0.15 -0.22 -0.30 -0.12 0.31 0.04 0.01 -0.02 -0.02 0.01 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.03 0.02 -0.01 0.06 0.01 -0.17 0.12 -0.00 0.02 -0.05 0.01 0.00 -0.01 0.02 0.05 0.01 0.02 0.01 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.10 -0.03 0.01 -0.04 0.02 -0.00 0.04 0.00 0.03 -0.00 -0.02 0.01 -0.12 0.03 -0.09 -0.05 -0.03 0.01 -0.09 0.01 0.01 -0.02 0.04 -0.11 -0.07 0.03 -0.06 -0.06 0.03 0.04 0.03 0.01 -0.11 0.09 -0.02 0.06 0.02 0.02 -0.12 0.11 0.03 0.09 0.05 0.02 0.09 -0.03 -0.00 0.02 -0.13 -0.04 0.01 -0.02 -0.01 0.09 0.02 -0.03 0.01 -0.16 0.04 -0.12 -0.06 -0.05 0.01 -0.10 0.05 -0.16 -0.10 0.03 -0.08 -0.07 0.03 0.13 -0.01 0.00 -0.15 0.10 0.01 -0.17 0.13 -0.17 0.09 0.05 -0.15 0.12 0.10 -0.07 0.10 0.13 -0.02 -0.07 -0.06 0.01 -0.10 -0.17 -0.02 -0.06 -0.02 0.00 -0.08 -0.09 0.14 0.08 0.16 0.24 0.16 -0.03 -0.01 -0.06 -0.02 -0.01 -0.07 -0.09 -0.02 -0.05 0.02 -0.02 -0.07 -0.06 -0.00 -0.09 -0.12 -0.02 -0.05 -0.06 -0.00 -0.05 0.05 0.01 -0.10 -0.11 0.07 0.02 0.04 -0.06 -0.02 -0.02 0.01 -0.06 0.03 0.00 -0.06 -0.05 0.01 -0.08 -0.06 -0.07 0.03 0.02 -0.01 -0.02 -0.01 -0.04 0.02 0.03 0.06 0.01 0.14 0.16 0.09 -0.04 -0.11 0.08 0.07 0.23 0.16 0.07 -0.05 -0.09 -0.04 -0.08 -0.06 0.09 -0.01 -0.02 0.13 0.02 -0.11 -0.17 -0.08 -0.01 -0.03 0.01 -0.04 0.08 0.03 -0.09 -0.08 0.02 -0.09 -0.08 0.02 -0.02 -0.00 -0.05 0.06 0.07 -0.00 -0.04 0.21 0.17 0.10 -0.11 0.29 0.21 0.08 -0.04 -0.05 -0.01 -0.14 0.21 0.07 0.17 0.17 -0.02 0.07 -0.02 -0.07 -0.06 -0.00 0.12 0.01 0.03 -0.04 -0.05 0.02 0.01 0.05 0.06 0.02 0.02 -0.23 0.14 -0.02 0.04 -0.04 0.00 -0.03 -0.01 0.03 0.07 -0.01 0.03 -0.01 -0.04 -0.03 -0.00 0.05 0.02 -0.07 -0.02 -0.04 0.05 -0.09 -0.09 0.03 0.02 0.03 0.01 0.02 -0.00 0.00 0.00 -0.08 0.06 -0.08 0.04 -0.16 -0.07 -0.10 0.05 -0.02 0.00 -0.02 -0.01 0.05 -0.19 -0.09 0.03 -0.11 -0.06 0.05 0.12 -0.02 0.02 -0.16 0.10 -0.01 0.08 0.01 0.03 -0.12 0.10 0.06 0.10 0.04 0.03 0.12 -0.06 -0.02 0.06 -0.15 -0.10 0.02 0.07 -0.02 0.07 0.04 -0.09 0.08 -0.13 0.06 -0.22 -0.09 -0.13 0.06 -0.01 0.07 -0.26 -0.12 0.03 -0.12 -0.07 0.06 0.25 -0.08 0.00 -0.25 0.13 0.03 -0.17 0.13 0.08 0.04 -0.01 0.02 0.07 -0.06 0.09 0.05 -0.02 0.02 0.01 0.12 -0.03 0.01 0.16 -0.00 0.01 0.05 -0.03 -0.02 0.01 -0.04 -0.12 0.08 -0.00 0.23 -0.07 -0.02 -0.02 -0.02 -0.01 -0.01 0.09 0.01 0.03 0.04 0.00 0.00 0.09 -0.02 -0.00 0.10 -0.00 -0.03 0.06 -0.02 -0.05 -0.15 -0.04 -0.05 -0.07 -0.01 0.03 0.03 0.02 0.01 0.05 -0.04 -0.08 -0.23 -0.02 -0.09 0.02 -0.05 -0.08 -0.19 0.02 -0.01 -0.01 -0.01 -0.11 -0.03 0.00 -0.07 -0.04 -0.03 -0.13 0.09 0.01 0.21 -0.05 0.05 0.04 -0.02 -0.03 0.06 -0.00 0.03 0.03 0.05 0.02 0.04 0.02 -0.01 -0.05 -0.19 -0.05 -0.04 -0.03 0.03 0.05 0.08 -0.04 -0.10 -0.33 -0.03 -0.12 0.03 -0.06 -0.10 -0.25 -0.03 -0.16 -0.06 0.01 -0.09 -0.08 -0.04 -0.27 0.16 0.03 0.34 -0.11 -0.03 0.07 -0.02 0.05 0.08 -0.01 0.01 0.08 -0.07 0.06 0.06 0.01 0.02 0.02 0.26 0.02 -0.13 -0.18 0.01 -0.01 0.12 0.01 -0.08 -0.03 -0.03 0.24 -0.19 -0.14 -0.01 0.05 0.01 -0.04 0.06 0.01 -0.05 0.05 0.03 -0.02 0.08 0.01 -0.01 0.15 0.02 -0.09 -0.07 0.01 -0.05 0.02 0.01 -0.01 0.10 0.01 -0.11 -0.11 -0.01 0.02 0.03 0.03 -0.03 0.01 0.00 -0.04 0.02 -0.02 -0.06 0.01 0.00 -0.09 -0.10 0.02 -0.01 -0.01 -0.03 -0.04 -0.02 -0.02 -0.01 -0.03 0.01 0.17 -0.12 -0.09 -0.07 0.11 0.03 0.05 -0.02 -0.10 0.15 -0.10 0.04 -0.03 0.07 0.04 -0.03 0.08 0.01 0.03 0.19 0.01 -0.14 -0.19 0.05 -0.03 0.02 0.00 -0.03 0.05 -0.04 -0.08 0.02 0.00 -0.12 -0.16 -0.05 -0.05 -0.03 -0.03 0.01 -0.05 0.07 0.24 -0.18 -0.12 -0.20 0.23 -0.14 0.21 -0.16 0.08 0.00 -0.01 0.05 -0.02 -0.06 -0.02 -0.01 -0.09 -0.06 -0.06 -0.05 -0.02 0.06 0.25 -0.03 -0.08 -0.04 -0.02 -0.04 0.03 0.12 0.22 -0.04 0.13 -0.07 0.00 -0.02 -0.07 -0.04 -0.03 -0.01 0.06 -0.03 -0.08 -0.03 -0.04 -0.05 -0.01 -0.02 0.01 0.13 -0.04 0.03 0.07 -0.02 -0.10 -0.10 -0.02 -0.05 0.02 0.03 -0.03 -0.02 -0.01 0.01 0.03 -0.02 -0.11 -0.12 -0.09 0.09 0.09 -0.01 -0.08 -0.07 -0.03 0.05 0.02 -0.12 0.15 0.08 -0.08 0.13 0.04 0.06 0.14 -0.04 0.07 -0.14 0.00 0.02 0.01 -0.03 0.15 0.11 -0.03 -0.05 -0.11 -0.08 -0.07 -0.09 0.02 -0.02 -0.11 -0.14 -0.02 -0.02 0.07 0.04 -0.04 0.02 -0.01 -0.14 -0.17 -0.11 0.11 0.11 -0.01 -0.09 -0.08 -0.16 0.20 0.09 -0.10 0.16 0.03 0.03 0.23 -0.06 0.05 -0.29 0.03 0.20 0.18 -0.03 0.07 0.07 -0.00 0.03 0.05 -0.07 0.04 0.04 -0.00 0.08 0.00 0.17 -0.07 -0.16 -0.10 0.03 -0.01 -0.06 -0.07 -0.02 0.01 0.05 -0.12 0.01 0.07 -0.04 -0.04 -0.03 0.00 -0.05 0.02 -0.09 0.01 0.07 0.04 -0.08 0.04 -0.03 0.05 -0.04 -0.10 -0.04 0.02 -0.09 0.02 -0.06 0.05 -0.07 -0.13 0.02 0.10 0.06 0.02 -0.07 0.05 -0.11 -0.01 -0.12 0.10 0.03 -0.05 0.03 0.06 -0.15 0.09 0.13 0.00 0.01 0.01 -0.09 0.15 0.08 -0.07 0.15 0.06 0.05 -0.05 -0.03 0.07 0.03 -0.08 0.04 0.04 -0.02 0.05 -0.11 0.00 0.11 0.04 -0.04 0.07 0.07 -0.11 -0.03 0.06 -0.15 -0.15 -0.01 0.15 0.10 -0.21 -0.05 -0.14 0.14 0.02 -0.07 0.05 0.08 -0.20 0.13 0.22 -0.15 0.25 0.12 -0.11 0.25 0.08 0.04 -0.06 -0.02 0.08 0.09 -0.12 0.05 -0.18 0.04 -0.03 -0.03 0.00 -0.03 -0.01 0.01 -0.02 -0.01 -0.01 -0.10 0.14 0.29 0.03 0.05 -0.14 -0.03 -0.02 -0.08 0.02 0.03 0.02 0.06 0.03 0.02 0.11 -0.05 -0.05 -0.00 -0.03 -0.08 -0.05 0.09 0.06 -0.05 -0.05 -0.08 -0.06 0.08 0.11 -0.00 0.05 -0.04 -0.05 0.09 0.05 0.01 -0.10 -0.16 0.05 0.08 0.14 -0.00 -0.04 -0.06 -0.06 0.11 0.06 0.05 -0.06 -0.04 -0.03 -0.01 0.00 0.07 0.04 0.14 -0.02 -0.01 0.01 0.02 -0.14 -0.05 0.02 -0.15 -0.06 0.00 0.01 -0.01 0.05 -0.07 -0.07 -0.03 -0.01 0.01 0.11 0.00 -0.01 -0.08 -0.06 -0.11 -0.06 -0.08 -0.04 -0.00 -0.16 -0.28 0.07 0.14 0.23 -0.10 0.19 0.09 0.06 -0.10 -0.09 -0.03 -0.02 0.00 0.09 0.09 0.25 0.05 -0.23 -0.09 0.05 -0.25 -0.10 -0.04 0.03 0.01 0.05 -0.11 -0.10 0.15 0.02 0.01 0.20 0.03 0.08 0.08 0.03 -0.07 0.08 0.03 -0.03 -0.07 -0.01 -0.11 -0.03 0.01 -0.10 -0.05 -0.01 -0.05 -0.04 -0.01 -0.08 0.01 -0.04 0.03 0.07 -0.06 -0.05 -0.05 0.02 0.02 -0.05 0.07 0.10 -0.06 -0.03 -0.09 -0.06 0.02 -0.03 -0.04 0.02 -0.03 -0.04 0.07 0.15 -0.05 0.07 0.18 -0.03 -0.05 -0.17 -0.03 0.01 -0.09 -0.04 0.10 0.16 -0.04 0.06 0.14 -0.02 -0.03 0.10 -0.03 -0.02 -0.09 -0.01 0.02 0.10 0.00 -0.11 0.05 0.01 -0.10 0.04 -0.03 0.01 -0.02 0.03 -0.02 -0.11 0.08 0.02 0.03 0.06 -0.08 0.02 -0.08 -0.07 -0.14 -0.07 -0.07 -0.04 -0.05 0.12 0.33 -0.02 -0.09 -0.29 -0.06 0.16 0.19 -0.04 0.10 0.27 -0.02 -0.06 0.10 -0.02 -0.05 -0.16 0.02 -0.19 0.01 0.03 -0.17 -0.01 -0.06 0.04 -0.01 0.03 -0.01 -0.16 0.09 -0.14 0.07 -0.14 -0.03 -0.06 -0.05 -0.03 0.05 -0.10 -0.02 -0.03 0.02 0.08 0.25 0.01 0.07 0.24 0.03 0.01 0.02 0.02 -0.01 -0.01 0.05 -0.08 -0.02 0.07 -0.07 -0.05 0.02 0.03 0.07 0.01 -0.02 -0.01 0.05 -0.01 -0.07 0.02 0.02 0.09 0.01 0.02 0.08 -0.01 -0.00 -0.04 0.01 0.09 0.21 0.01 -0.06 -0.15 0.06 0.05 -0.11 -0.01 0.02 -0.05 0.01 0.06 0.12 -0.02 -0.01 -0.06 0.01 -0.05 -0.13 -0.02 0.03 -0.06 -0.03 0.00 -0.06 -0.02 0.02 -0.06 0.05 0.02 -0.08 0.07 0.03 -0.11 -0.07 -0.01 -0.03 0.06 -0.14 -0.00 0.07 -0.06 -0.12 0.05 -0.05 -0.03 0.02 0.17 0.38 0.01 -0.11 -0.25 -0.00 0.03 -0.05 0.00 0.11 0.23 -0.03 -0.03 -0.05 0.00 -0.10 -0.26 -0.04 -0.00 -0.07 -0.03 0.03 -0.06 0.05 0.06 -0.10 0.08 0.07 -0.14 0.05 -0.25 0.06 -0.08 0.06 -0.07 -0.07 0.05 -0.07 0.23 -0.00 0.26 -0.08 0.03 0.00 -0.02 0.06 0.03 -0.04 -0.00 -0.02 -0.01 0.02 -0.01 -0.00 0.01 0.02 0.03 -0.02 -0.02 -0.02 0.01 0.00 -0.02 0.05 0.01 -0.06 -0.03 -0.03 -0.04 0.03 -0.00 -0.02 0.05 0.01 -0.00 0.02 -0.00 -0.02 -0.00 0.04 0.01 0.01 -0.03 -0.04 -0.01 -0.03 0.09 -0.22 -0.10 0.01 -0.01 0.02 -0.06 0.21 0.09 0.02 -0.01 -0.03 0.10 -0.26 -0.11 -0.01 0.09 0.05 0.07 -0.15 -0.06 -0.04 0.01 0.00 -0.01 -0.03 -0.04 0.05 -0.08 -0.02 0.03 -0.00 0.01 -0.08 -0.04 -0.06 -0.06 -0.06 0.00 -0.03 -0.00 0.08 0.02 0.02 -0.05 0.12 -0.31 -0.14 0.01 -0.02 0.05 -0.13 0.45 0.18 0.04 -0.02 -0.05 -0.05 0.22 0.10 0.08 -0.18 -0.07 -0.06 0.02 0.02 -0.01 -0.04 -0.07 0.05 -0.00 0.03 -0.06 -0.01 -0.03 -0.03 -0.00 0.00 -0.02 -0.01 -0.00 0.01 -0.06 -0.14 0.02 -0.06 -0.17 0.00 0.04 0.15 0.01 0.05 0.19 0.02 -0.01 -0.02 0.02 -0.04 0.00 0.01 0.04 0.16 -0.01 0.03 0.13 0.04 0.01 -0.01 -0.00 0.00 0.05 0.01 0.01 0.05 -0.03 0.01 0.05 0.02 -0.03 0.03 0.03 0.02 0.12 0.05 0.15 -0.09 -0.00 -0.00 0.01 0.03 -0.10 -0.15 -0.07 0.01 0.04 0.04 -0.06 -0.07 -0.01 -0.01 -0.02 -0.07 -0.00 -0.01 -0.04 -0.01 -0.03 0.05 0.15 -0.09 0.05 0.13 -0.08 -0.02 -0.01 -0.02 -0.00 -0.16 0.06 0.08 -0.10 -0.11 0.03 -0.06 0.07 0.01 -0.03 0.01 0.03 0.05 0.17 0.02 0.00 0.02 0.04 -0.18 -0.32 -0.09 0.02 0.06 0.04 -0.10 -0.17 -0.09 -0.00 -0.01 -0.04 -0.02 -0.06 0.07 0.25 -0.15 0.06 0.23 -0.12 -0.04 -0.39 0.17 0.07 -0.00 0.05 -0.05 0.02 -0.09 0.02 0.00 0.01 -0.03 -0.01 0.04 0.02 0.05 0.10 -0.03 -0.04 -0.07 0.02 -0.06 -0.14 -0.02 0.02 -0.01 -0.07 0.04 0.07 -0.00 -0.07 -0.12 -0.02 -0.04 -0.09 0.00 0.07 0.01 -0.03 -0.04 -0.05 0.00 -0.02 -0.05 -0.03 -0.02 -0.02 0.02 -0.11 -0.07 0.07 -0.02 -0.03 0.06 0.18 -0.00 -0.06 -0.04 0.02 0.07 -0.06 0.08 -0.01 -0.01 0.00 0.09 -0.01 0.12 -0.06 -0.05 0.04 -0.01 -0.01 0.04 -0.04 -0.04 0.05 0.06 0.18 -0.05 0.01 0.22 0.01 -0.02 -0.02 0.01 -0.09 -0.12 0.09 0.03 -0.00 -0.06 -0.09 0.11 0.07 0.00 -0.13 -0.08 0.09 0.01 -0.04 -0.08 -0.05 0.00 0.08 -0.05 0.18 0.00 0.00 -0.01 0.12 0.03 0.24 0.02 0.00 0.05 -0.03 -0.05 0.08 0.12 0.28 -0.13 0.03 0.36 0.00 -0.17 -0.37 0.19 -0.12 -0.01 -0.08 -0.04 -0.00 0.00 -0.03 -0.01 -0.01 0.07 -0.04 -0.08 0.04 -0.03 -0.02 0.06 -0.02 -0.07 0.03 -0.05 -0.09 0.05 -0.06 -0.08 -0.04 0.04 0.05 0.05 -0.03 -0.09 -0.00 0.03 0.17 0.11 0.05 0.04 0.03 -0.02 0.01 0.03 -0.02 0.03 -0.06 0.10 0.16 0.04 0.03 -0.06 -0.00 -0.04 -0.07 0.13 -0.02 0.08 -0.02 0.09 0.09 -0.00 0.08 0.06 -0.16 0.10 0.13 -0.03 0.05 0.05 -0.01 -0.01 -0.04 -0.13 -0.02 -0.01 -0.04 -0.12 -0.11 0.13 -0.09 0.00 0.05 0.00 0.12 -0.03 -0.01 -0.04 -0.03 0.03 -0.06 0.13 0.10 0.11 0.07 0.15 -0.02 0.05 0.04 -0.08 -0.02 -0.08 -0.09 0.01 0.14 0.13 -0.02 0.15 0.15 -0.23 0.15 0.21 -0.06 0.07 0.11 -0.18 -0.06 -0.05 -0.00 -0.24 -0.22 0.21 -0.16 -0.02 0.05 0.01 0.21 -0.09 0.09 -0.14 -0.11 0.02 -0.11 0.22 -0.05 0.26 0.05 0.01 0.01 -0.08 -0.07 0.01 -0.05 -0.07 0.01 -0.06 -0.08 -0.01 -0.06 -0.08 -0.08 -0.04 0.04 0.04 -0.02 0.01 0.02 -0.07 -0.10 -0.06 0.03 -0.00 0.06 -0.06 -0.04 0.00 -0.04 -0.07 0.02 -0.00 -0.04 -0.01 0.06 0.08 0.03 -0.08 -0.09 -0.05 -0.08 -0.06 -0.02 -0.04 0.07 -0.02 0.15 0.16 -0.03 -0.09 -0.05 0.06 0.05 0.07 0.00 -0.08 -0.03 0.08 0.18 0.13 -0.09 0.07 0.03 -0.08 0.16 0.05 -0.14 -0.04 0.12 -0.01 -0.03 0.10 -0.04 0.11 0.06 -0.01 -0.04 -0.06 0.08 -0.07 -0.10 -0.08 -0.11 -0.06 0.07 -0.08 -0.08 -0.07 -0.09 -0.08 -0.03 0.20 0.20 0.00 -0.09 -0.02 0.13 0.04 0.07 0.02 -0.08 0.00 0.17 0.02 -0.03 -0.13 0.17 0.01 -0.22 -0.04 0.20 -0.04 -0.01 0.17 -0.08 -0.05 -0.20 0.16 0.07 0.01 0.05 -0.03 0.02 -0.04 -0.01 0.01 -0.02 -0.12 -0.01 0.04 -0.03 0.01 -0.01 -0.01 -0.07 0.01 -0.05 -0.00 0.09 0.07 -0.07 -0.10 -0.02 0.02 0.04 -0.05 -0.02 0.08 0.00 -0.01 -0.15 0.04 -0.06 0.05 -0.04 -0.04 -0.03 -0.01 0.00 -0.03 -0.01 0.10 -0.11 -0.07 0.01 0.07 -0.09 -0.01 0.07 0.16 0.00 0.07 -0.07 0.12 -0.04 -0.11 -0.03 -0.05 0.07 0.19 -0.04 -0.11 -0.04 -0.05 -0.02 0.01 0.02 0.15 0.05 0.00 0.12 -0.10 0.01 0.16 -0.06 -0.03 0.08 0.03 0.10 -0.02 0.00 0.02 -0.02 -0.03 -0.06 -0.00 -0.12 -0.04 -0.05 -0.07 0.16 -0.06 0.04 0.09 -0.11 -0.03 0.12 -0.15 0.15 -0.04 -0.11 -0.05 -0.13 0.11 0.31 -0.06 -0.12 -0.07 -0.12 0.23 0.05 0.02 0.18 -0.26 0.02 0.25 -0.11 -0.07 0.08 0.06 0.18 -0.10 -0.04 -0.11 0.01 0.01 0.02 -0.08 0.03 -0.08 -0.06 0.00 -0.05 0.15 -0.08 0.02 0.08 -0.10 0.06 0.03 0.03 0.11 0.06 -0.06 -0.02 -0.06 0.08 0.10 0.03 -0.02 -0.05 0.07 -0.01 0.02 0.06 -0.10 -0.06 -0.00 -0.01 -0.00 0.06 -0.07 0.01 0.11 -0.10 -0.01 -0.01 0.08 -0.01 0.05 0.03 -0.05 -0.02 -0.04 0.01 -0.16 -0.02 -0.07 -0.07 0.11 0.03 -0.02 0.05 -0.03 0.00 0.21 0.05 -0.06 0.03 0.03 -0.04 -0.00 0.02 0.07 0.05 0.03 0.09 -0.16 -0.02 -0.16 0.07 0.01 -0.08 -0.02 -0.12 -0.05 0.00 -0.00 0.02 0.00 0.07 0.05 0.02 0.06 0.11 -0.04 -0.10 0.08 0.07 -0.08 -0.06 -0.10 0.02 -0.12 0.16 0.05 -0.04 0.09 -0.06 -0.00 0.35 0.08 -0.11 0.05 0.07 0.11 0.04 0.04 0.16 -0.37 -0.06 -0.25 0.15 0.04 -0.07 -0.03 -0.22 0.09 -0.03 0.14 0.00 0.03 0.00 0.03 0.01 0.05 -0.03 0.02 -0.05 0.12 -0.03 0.05 -0.13 -0.09 0.01 -0.05 -0.01 -0.17 -0.07 0.08 0.05 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.09 0.04 -0.00 0.00 -0.05 -0.04 0.04 0.19 -0.09 0.01 -0.05 -0.05 -0.05 -0.02 -0.00 -0.00 -0.01 0.01 -0.04 -0.05 0.12 0.06 0.07 0.05 -0.01 0.04 -0.02 0.00 0.00 0.01 0.08 -0.13 0.02 -0.02 0.08 0.05 0.13 -0.09 -0.04 0.01 0.01 0.00 0.00 -0.00 0.01 0.04 -0.07 -0.03 -0.02 -0.02 0.02 -0.02 -0.03 0.02 0.00 0.03 0.00 0.00 0.05 -0.01 0.19 0.29 0.14 0.03 0.40 -0.29 -0.11 -0.12 0.19 0.11 0.18 0.06 0.01 -0.01 0.01 0.11 -0.21 0.01 -0.04 0.16 0.08 0.21 -0.13 -0.12 -0.00 -0.01 -0.00 0.06 -0.15 -0.07 -0.03 -0.06 0.05 -0.02 -0.08 0.04 0.02 0.14 -0.05 -0.02 -0.08 -0.04 0.05 -0.07 -0.04 0.20 -0.03 0.21 0.04 -0.03 0.06 0.08 -0.03 0.01 0.00 -0.06 -0.17 0.04 0.01 0.07 -0.02 0.02 0.03 -0.02 0.02 0.01 0.05 0.00 0.01 -0.00 -0.08 -0.10 -0.03 0.01 -0.04 -0.00 -0.07 -0.08 0.07 -0.05 -0.02 -0.06 0.06 -0.03 0.04 0.08 0.08 -0.00 0.02 0.10 -0.02 -0.01 0.01 -0.13 0.27 0.07 -0.00 0.03 -0.06 -0.07 -0.09 -0.10 -0.02 -0.01 -0.08 -0.02 0.02 0.00 -0.13 0.09 -0.02 -0.12 0.07 -0.02 -0.02 0.02 0.02 -0.02 0.02 0.01 0.05 -0.07 -0.01 -0.03 0.01 0.03 -0.03 0.03 -0.01 -0.06 0.05 -0.05 0.06 0.12 0.14 -0.02 0.03 0.19 -0.22 0.43 0.14 -0.01 0.03 -0.13 -0.02 -0.30 -0.18 -0.05 -0.03 -0.16 -0.13 0.13 0.01 -0.12 0.06 -0.07 -0.03 0.05 0.02 -0.02 0.05 -0.00 -0.03 -0.01 0.05 -0.03 -0.06 -0.03 -0.03 -0.02 -0.10 0.09 -0.02 0.10 0.05 -0.02 -0.04 -0.11 -0.00 0.02 -0.03 0.10 0.26 -0.08 -0.01 -0.08 0.03 -0.05 -0.02 0.05 -0.05 -0.03 -0.10 0.00 0.03 -0.01 0.03 0.01 0.10 0.12 0.03 0.00 0.02 0.08 -0.06 0.02 -0.01 -0.01 0.06 -0.04 -0.08 -0.12 -0.07 0.00 -0.02 -0.10 0.01 0.03 -0.04 -0.07 0.17 0.02 0.00 -0.10 0.07 0.06 -0.03 -0.08 0.04 -0.03 0.11 -0.01 0.02 -0.00 0.03 0.08 0.01 0.01 0.07 0.03 0.01 -0.05 -0.03 0.02 -0.06 -0.02 0.00 -0.05 -0.02 0.06 0.01 -0.06 0.27 0.15 0.18 0.19 0.19 -0.15 -0.11 -0.20 -0.13 0.04 -0.00 -0.21 -0.13 0.27 0.06 0.02 -0.13 0.12 0.12 -0.14 -0.15 0.10 0.00 0.20 0.05 0.10 0.03 0.00 0.08 0.06 0.00 -0.11 -0.00 0.01 -0.14 -0.01 0.08 0.10 -0.10 0.19 0.02 0.17 0.14 -0.03 0.25 0.02 0.03 0.05 -0.01 0.01 -0.02 0.01 0.05 0.03 0.01 0.09 0.20 0.01 -0.02 -0.06 0.02 -0.03 -0.02 0.03 -0.03 -0.02 0.02 0.03 0.05 -0.04 -0.06 -0.17 0.05 0.03 0.04 -0.01 0.01 -0.02 -0.02 -0.02 -0.08 -0.08 -0.04 -0.12 0.02 0.01 -0.03 0.02 -0.00 -0.02 0.00 0.02 -0.02 -0.05 -0.04 -0.11 0.02 0.01 -0.04 -0.26 0.10 -0.09 0.02 0.03 0.05 -0.03 0.00 -0.02 -0.22 -0.04 -0.12 -0.15 -0.13 -0.16 0.01 -0.03 -0.02 0.02 -0.03 -0.01 0.06 0.04 0.09 0.03 -0.00 -0.04 0.10 0.03 0.07 0.11 0.01 -0.00 0.02 0.00 -0.06 0.02 -0.01 -0.04 -0.08 -0.08 -0.14 0.02 -0.01 -0.08 -0.34 0.21 -0.00 0.01 0.06 0.10 -0.20 -0.03 -0.11 -0.14 -0.20 -0.30 0.01 -0.06 -0.01 0.01 -0.08 -0.01 0.04 0.03 -0.06 0.20 -0.13 0.18 -0.15 0.08 -0.03 -0.11 -0.08 0.14 0.01 -0.06 -0.00 0.08 -0.01 -0.06 -0.02 -0.08 -0.13 0.00 0.01 0.11 -0.01 0.02 0.03 -0.01 0.01 0.01 -0.02 -0.06 -0.05 0.02 0.09 0.24 0.03 0.09 -0.05 -0.01 -0.03 0.08 0.07 0.04 0.14 0.01 0.09 -0.08 -0.02 -0.05 -0.05 -0.03 -0.05 -0.05 -0.01 0.00 -0.01 0.09 0.01 -0.18 -0.05 0.01 0.11 -0.03 0.05 -0.14 -0.05 -0.04 -0.03 0.06 0.05 -0.08 0.01 -0.00 -0.15 0.02 0.11 -0.11 -0.02 0.02 0.01 -0.02 0.01 -0.00 -0.03 -0.02 0.06 -0.01 0.02 0.02 0.17 0.16 0.13 0.03 0.26 -0.22 -0.01 -0.05 -0.12 -0.05 -0.11 -0.12 0.12 -0.05 -0.20 -0.06 0.07 0.24 -0.04 0.07 -0.12 -0.04 -0.07 -0.10 0.03 -0.05 -0.17 -0.02 0.21 -0.13 -0.04 0.04 0.02 -0.02 0.01 -0.01 -0.00 0.02 0.03 -0.05 0.05 -0.04 0.04 -0.02 0.02 0.03 0.02 -0.05 -0.06 -0.02 0.01 0.23 0.21 -0.06 -0.03 -0.04 0.01 0.01 -0.08 0.03 -0.01 -0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.05 0.03 -0.03 0.01 -0.04 0.10 0.18 -0.03 -0.04 -0.03 -0.01 0.05 0.02 -0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.04 -0.06 -0.08 0.05 -0.02 0.05 -0.04 -0.01 -0.07 0.01 -0.09 -0.04 0.00 0.01 -0.02 0.02 -0.10 -0.06 0.01 -0.02 -0.03 0.02 0.02 -0.03 0.03 -0.01 -0.01 0.05 -0.03 0.00 -0.01 -0.02 -0.03 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.01 0.38 0.29 0.29 0.15 0.43 -0.35 0.00 0.02 0.02 -0.09 -0.12 0.09 -0.00 -0.10 -0.01 -0.11 -0.02 -0.03 0.02 -0.01 0.02 -0.13 -0.06 0.00 0.03 -0.04 0.03 -0.01 0.01 0.09 -0.05 -0.01 0.01 -0.03 -0.10 -0.01 0.04 0.09 -0.03 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.03 0.04 0.25 -0.12 -0.03 -0.23 0.11 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 -0.03 0.02 -0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.03 -0.21 0.10 0.03 0.20 -0.10 0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 0.04 0.06 0.02 0.04 -0.04 -0.00 -0.03 -0.05 -0.01 -0.03 -0.05 -0.02 0.00 -0.00 -0.01 0.02 0.04 0.00 0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.08 -0.50 0.25 0.09 0.56 -0.29 0.00 -0.02 0.00 -0.03 0.06 -0.02 0.06 -0.05 0.04 0.06 0.04 -0.05 0.04 0.03 -0.00 -0.04 -0.00 -0.04 0.03 -0.02 -0.04 -0.01 0.06 0.20 0.01 0.03 -0.02 0.03 0.10 -0.06 0.01 -0.00 -0.00 -0.02 0.01 -0.01 0.02 -0.02 0.05 0.01 0.02 -0.01 -0.04 0.04 0.08 -0.02 -0.02 -0.07 0.01 -0.05 -0.13 0.00 -0.06 -0.10 -0.04 -0.19 0.09 -0.08 0.00 -0.01 0.01 0.05 0.14 -0.00 0.01 -0.05 0.00 -0.03 -0.03 -0.05 -0.04 0.03 -0.00 0.03 0.03 -0.03 -0.06 0.04 0.00 0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.08 0.03 0.05 0.14 0.25 0.08 0.10 -0.14 0.01 -0.13 -0.32 0.01 -0.14 -0.32 -0.15 0.04 -0.01 0.00 0.11 0.27 0.02 0.05 -0.06 -0.00 -0.08 -0.16 0.04 0.09 0.08 -0.01 -0.09 0.07 0.04 0.31 -0.16 0.03 0.13 -0.09 -0.03 -0.24 0.11 -0.03 0.05 -0.01 0.04 -0.04 0.02 0.05 0.03 -0.04 -0.11 -0.07 0.01 0.03 -0.11 0.01 -0.04 0.01 0.01 0.04 0.07 0.13 -0.02 -0.07 0.05 -0.04 -0.08 0.06 0.03 0.01 -0.00 0.00 -0.03 0.03 -0.04 0.03 -0.08 -0.06 -0.06 0.04 0.07 -0.02 0.08 -0.02 -0.00 -0.05 0.04 -0.01 -0.13 0.03 -0.01 -0.09 0.06 0.25 -0.12 -0.05 -0.01 -0.02 0.03 0.09 0.07 0.01 0.01 -0.04 0.03 0.05 -0.03 -0.04 -0.03 0.03 0.02 0.01 0.02 -0.01 -0.03 0.05 0.00 -0.03 0.04 -0.01 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.11 -0.03 -0.06 -0.17 -0.33 -0.13 -0.09 0.14 0.05 -0.03 -0.25 0.03 -0.08 -0.25 -0.11 0.00 -0.03 0.03 0.13 0.18 0.04 0.03 -0.07 0.01 0.02 -0.10 0.07 0.04 0.05 -0.01 -0.04 0.09 -0.03 -0.28 0.16 -0.05 -0.24 0.17 0.02 0.30 -0.13 0.01 0.01 0.01 0.00 -0.00 0.02 0.00 0.00 -0.01 0.32 0.09 -0.01 0.04 0.15 -0.06 0.03 0.03 -0.04 -0.06 -0.04 0.05 -0.02 -0.04 0.03 -0.04 -0.02 0.03 -0.02 -0.01 -0.02 -0.02 0.03 -0.00 -0.07 -0.11 -0.05 0.08 0.09 -0.02 -0.06 0.04 0.00 0.00 -0.02 -0.02 -0.02 -0.09 -0.01 -0.07 -0.08 0.01 0.04 0.12 -0.05 -0.02 0.02 -0.00 -0.05 -0.08 0.06 -0.01 0.00 -0.01 -0.07 -0.11 0.04 -0.00 -0.02 -0.01 -0.02 0.04 0.01 -0.00 -0.03 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.03 -0.00 -0.00 0.00 -0.02 0.05 0.00 -0.29 -0.30 -0.41 -0.17 -0.34 0.30 -0.04 -0.11 0.01 -0.06 -0.08 -0.02 -0.04 0.07 0.02 -0.07 -0.03 0.09 -0.01 0.03 -0.01 -0.06 -0.12 0.03 -0.03 0.10 0.04 0.01 -0.06 -0.03 -0.00 -0.11 0.08 -0.03 -0.13 0.12 -0.01 0.13 -0.04 -0.07 -0.01 0.00 0.08 -0.08 -0.04 0.09 0.07 0.00 0.17 -0.12 0.03 0.06 0.00 0.01 -0.05 -0.00 0.01 -0.01 0.04 -0.09 0.01 0.01 -0.03 0.01 0.02 -0.01 -0.07 0.00 -0.01 -0.00 0.02 0.09 -0.06 -0.05 0.02 -0.03 -0.08 0.08 0.08 0.02 0.01 -0.08 0.15 -0.03 -0.08 0.01 0.04 0.00 0.11 -0.02 0.00 -0.05 0.04 -0.05 -0.11 -0.09 -0.03 -0.02 -0.03 -0.04 0.13 -0.05 0.02 0.07 -0.02 -0.09 0.05 0.08 0.08 -0.17 -0.07 -0.08 0.08 0.11 0.02 -0.01 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.00 -0.03 -0.01 -0.12 -0.06 -0.04 -0.08 -0.09 0.09 -0.09 0.02 0.10 0.00 0.14 0.05 -0.04 -0.36 -0.23 -0.01 -0.09 -0.03 -0.01 0.19 -0.06 0.08 0.08 0.03 0.25 -0.42 -0.15 -0.10 0.14 0.19 0.05 0.02 -0.04 0.03 0.05 -0.01 -0.01 -0.07 0.01 -0.04 -0.01 0.01 0.06 -0.06 -0.03 0.06 0.06 0.01 -0.06 0.17 -0.07 -0.17 -0.12 0.04 0.10 0.01 -0.05 0.03 -0.18 -0.02 -0.01 0.00 0.04 -0.01 -0.01 0.01 0.16 -0.04 -0.05 -0.06 0.08 0.08 0.07 0.05 -0.03 0.02 0.16 -0.01 -0.10 -0.04 0.04 -0.07 0.09 -0.05 0.18 0.02 0.06 -0.02 -0.19 0.13 -0.00 0.05 -0.05 -0.05 -0.04 -0.09 0.07 0.00 -0.03 -0.01 0.10 -0.06 -0.05 -0.15 0.04 -0.06 0.05 0.04 0.07 -0.09 -0.05 -0.03 0.05 0.07 -0.02 0.01 0.01 -0.03 0.00 -0.01 -0.02 0.01 0.01 -0.01 0.04 0.02 0.13 0.07 0.04 0.10 0.09 -0.11 0.20 0.09 0.16 -0.04 -0.16 0.27 -0.06 -0.17 -0.16 0.01 0.14 -0.07 0.02 0.17 -0.08 -0.19 -0.12 0.08 0.20 -0.24 -0.10 -0.03 0.07 0.12 -0.06 -0.02 0.05 -0.04 -0.04 0.01 0.01 0.08 0.01 0.05 0.18 0.02 -0.06 -0.03 0.13 0.04 -0.04 -0.12 0.02 -0.04 -0.02 0.01 -0.04 0.01 -0.01 -0.01 -0.02 0.01 -0.05 -0.16 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.07 -0.01 0.08 0.22 -0.01 0.00 -0.00 -0.02 0.01 0.11 0.03 0.01 0.06 -0.02 0.01 -0.11 -0.01 0.04 0.09 0.00 0.05 0.06 -0.00 -0.03 0.02 -0.08 0.04 -0.06 -0.00 -0.02 -0.06 0.05 -0.08 -0.16 0.00 0.02 -0.01 0.00 -0.20 -0.05 -0.01 0.15 0.06 -0.00 -0.08 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 -0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 0.03 -0.03 -0.01 0.11 0.27 -0.01 0.13 0.27 -0.25 0.27 0.02 0.00 -0.03 -0.06 0.11 -0.10 -0.22 0.01 0.06 0.10 -0.00 0.43 0.21 -0.01 -0.02 0.11 0.01 0.02 -0.01 0.01 0.04 -0.01 -0.00 -0.03 0.01 -0.11 -0.18 0.10 0.17 -0.06 -0.16 -0.05 0.21 0.04 -0.04 -0.03 -0.02 0.02 0.05 -0.04 0.01 -0.01 0.03 -0.01 -0.00 -0.06 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.05 -0.13 0.02 0.02 0.11 0.03 -0.01 0.00 0.02 0.01 0.09 -0.03 0.03 0.06 0.09 -0.22 -0.12 -0.04 0.01 0.00 0.01 0.06 0.08 -0.00 -0.00 -0.01 0.01 -0.01 -0.03 -0.00 0.02 0.03 -0.00 -0.03 -0.04 0.02 -0.00 -0.10 -0.03 0.08 0.05 -0.04 0.12 0.06 0.05 -0.16 -0.06 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.05 0.11 0.07 -0.00 0.01 0.01 0.03 -0.02 0.00 0.04 -0.03 0.00 -0.04 0.09 0.21 0.02 0.16 0.29 -0.07 0.17 0.05 0.01 0.07 0.24 -0.06 0.17 0.04 0.03 0.01 -0.06 -0.11 0.37 0.18 0.09 -0.29 -0.13 -0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.06 -0.00 -0.00 0.02 0.00 0.03 -0.02 0.01 -0.03 -0.01 -0.12 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.10 0.19 -0.02 0.01 0.07 -0.05 0.03 -0.05 -0.02 0.02 -0.01 0.02 -0.02 0.03 0.00 -0.05 -0.03 0.02 0.02 0.07 -0.01 -0.08 -0.16 0.01 -0.02 0.02 0.01 -0.00 -0.03 0.01 -0.06 -0.13 0.01 -0.02 -0.02 -0.01 0.06 0.22 0.00 0.00 -0.00 -0.00 0.04 0.02 0.03 -0.04 -0.02 0.01 -0.00 0.01 0.01 0.00 0.01 -0.02 0.03 0.02 -0.01 -0.01 0.00 -0.06 0.05 -0.02 -0.08 0.06 -0.05 0.02 -0.09 -0.19 -0.00 -0.20 -0.47 -0.02 0.06 -0.00 0.00 -0.21 -0.56 0.01 0.03 -0.02 -0.02 0.08 0.26 -0.03 0.13 0.06 0.04 -0.05 -0.02 0.03 0.02 -0.01 0.02 0.03 0.01 -0.01 -0.02 0.00 -0.03 0.06 0.07 -0.05 -0.08 -0.01 0.06 0.01 -0.05 -0.07 -0.03 0.02 -0.12 0.07 -0.02 0.18 -0.17 -0.02 -0.02 0.04 -0.01 0.01 0.03 0.11 -0.08 0.01 0.03 -0.04 -0.05 0.08 0.16 0.08 -0.02 0.28 -0.17 -0.07 0.16 -0.05 -0.01 -0.03 0.11 -0.05 0.11 0.05 0.02 -0.11 -0.01 0.03 0.03 0.04 -0.07 0.04 -0.01 -0.13 0.02 -0.01 0.06 -0.06 -0.03 -0.03 -0.02 0.02 -0.03 0.02 0.09 0.03 -0.02 -0.01 0.03 -0.04 0.00 -0.08 -0.10 -0.01 -0.02 -0.00 0.03 0.05 -0.12 0.01 -0.03 -0.03 -0.04 0.03 -0.06 0.09 0.12 0.34 -0.20 -0.05 0.33 -0.17 -0.12 -0.09 -0.01 -0.07 0.02 -0.01 -0.17 -0.02 -0.04 0.03 -0.02 -0.17 -0.12 -0.10 -0.05 0.02 0.08 0.09 0.03 0.01 -0.03 -0.08 -0.10 -0.01 -0.02 -0.13 0.03 0.13 -0.13 -0.01 0.04 -0.05 0.11 0.12 -0.05 0.03 0.08 -0.03 -0.08 -0.03 0.04 0.04 -0.05 -0.11 0.22 -0.08 0.15 -0.24 0.09 0.02 0.12 -0.01 0.02 0.10 -0.02 -0.00 0.00 -0.03 0.02 0.01 -0.01 -0.04 0.04 -0.05 0.17 0.04 -0.05 -0.05 0.06 0.01 0.09 0.18 -0.07 0.32 -0.05 -0.01 0.13 0.04 0.03 -0.04 -0.19 0.04 -0.16 0.14 -0.02 -0.01 -0.02 0.04 0.05 -0.04 0.08 -0.17 -0.20 0.11 -0.02 -0.00 -0.02 -0.09 -0.10 -0.01 -0.01 -0.02 0.03 -0.06 0.02 -0.07 -0.11 -0.03 -0.03 -0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.03 -0.02 0.04 0.01 -0.03 -0.02 -0.20 0.08 -0.06 -0.05 -0.02 0.08 -0.07 -0.20 0.09 -0.19 0.12 0.02 0.01 -0.04 0.07 -0.19 -0.15 0.18 -0.11 -0.11 0.05 0.16 -0.13 -0.01 -0.03 0.01 -0.06 -0.11 -0.03 -0.05 0.03 0.02 -0.04 0.03 0.02 -0.02 0.01 -0.04 -0.01 0.08 -0.15 -0.31 0.20 0.32 0.08 -0.22 -0.09 0.14 -0.02 0.04 -0.02 0.00 -0.06 0.02 0.06 -0.03 -0.02 0.01 0.03 -0.03 0.01 0.02 0.03 -0.03 0.01 0.01 -0.01 -0.01 0.01 0.06 0.07 0.04 0.08 -0.05 -0.04 0.05 0.04 0.03 0.09 0.04 0.03 0.02 0.05 -0.08 -0.04 -0.04 0.04 -0.03 0.04 -0.04 0.02 -0.02 -0.04 -0.13 -0.09 0.05 -0.07 -0.07 -0.00 0.00 0.04 -0.12 -0.02 0.02 0.03 -0.09 -0.10 0.10 0.01 -0.00 0.03 -0.16 -0.14 0.15 0.01 0.01 0.02 -0.04 0.00 -0.01 0.15 0.11 -0.10 -0.02 0.02 0.04 0.09 -0.04 -0.03 0.10 -0.05 -0.06 -0.03 -0.03 0.03 -0.05 0.02 -0.05 -0.32 -0.08 0.00 -0.06 -0.10 -0.04 0.01 0.07 -0.13 0.06 0.02 0.06 0.20 0.08 0.14 -0.15 -0.14 0.26 -0.03 0.02 0.04 -0.04 0.02 0.02 -0.03 0.02 0.04 -0.03 -0.07 0.09 0.10 -0.01 -0.02 -0.10 0.16 -0.01 0.06 -0.03 0.05 -0.11 0.00 0.01 -0.01 -0.08 -0.01 0.05 -0.01 0.04 -0.11 -0.03 -0.02 0.05 -0.07 -0.05 0.05 -0.07 0.03 0.04 0.09 -0.04 -0.03 0.03 0.19 -0.01 -0.07 -0.11 0.01 0.07 -0.08 -0.01 0.28 0.15 0.04 -0.01 -0.00 0.02 -0.03 0.02 -0.04 0.13 0.05 0.01 -0.09 0.07 -0.03 0.02 0.00 0.08 -0.07 -0.05 -0.02 0.02 -0.01 0.05 -0.28 -0.12 -0.01 0.11 -0.09 -0.07 -0.03 -0.04 -0.07 0.03 -0.01 0.09 0.00 -0.02 -0.02 0.06 0.02 0.05 -0.02 -0.10 0.02 0.01 0.20 -0.09 0.12 0.16 0.09 0.04 -0.09 -0.01 -0.10 -0.01 -0.01 -0.09 0.07 -0.04 0.03 -0.04 0.10 -0.40 -0.10 -0.05 0.00 -0.07 -0.02 0.20 -0.04 -0.14 0.20 0.13 0.00 -0.07 -0.02 0.08 -0.11 -0.04 0.12 0.02 -0.08 -0.00 -0.05 0.06 0.07 -0.01 -0.01 -0.07 0.11 -0.01 0.03 0.02 -0.01 0.03 -0.04 0.05 -0.03 0.07 0.07 0.00 0.01 -0.00 0.27 -0.00 0.00 -0.03 0.13 0.18 0.00 0.04 0.04 -0.10 -0.03 -0.05 0.04 -0.06 -0.23 -0.09 0.02 0.01 0.04 -0.07 -0.09 -0.16 0.16 0.09 0.02 -0.03 -0.04 -0.02 0.04 0.03 -0.00 -0.14 -0.12 -0.01 -0.01 -0.07 0.00 0.00 0.05 0.01 -0.09 0.03 -0.01 -0.03 -0.04 0.08 -0.17 -0.13 -0.00 0.00 0.08 0.09 0.03 -0.01 0.07 -0.08 -0.09 -0.22 0.03 0.04 -0.02 0.04 0.01 -0.02 0.04 0.14 0.09 -0.04 -0.17 0.12 -0.10 -0.28 0.01 -0.05 -0.06 -0.02 0.04 0.04 0.06 -0.01 -0.05 -0.01 0.04 0.09 0.14 -0.25 -0.11 0.02 -0.04 -0.07 -0.10 0.04 0.07 0.02 0.21 0.04 -0.10 0.05 -0.03 -0.21 0.10 0.01 -0.22 -0.01 0.05 0.01 0.02 -0.02 -0.03 -0.01 0.01 0.03 -0.04 0.01 0.00 -0.01 0.02 -0.03 0.01 -0.03 -0.00 -0.05 -0.07 0.01 -0.00 0.01 0.23 -0.12 -0.08 0.15 0.08 0.29 0.01 -0.03 -0.03 0.05 0.03 0.03 -0.06 0.03 0.19 0.03 -0.02 -0.04 -0.02 0.05 0.06 0.09 -0.06 -0.03 0.01 0.01 0.03 0.01 -0.03 -0.02 -0.20 0.11 -0.02 -0.00 -0.02 0.06 -0.01 -0.00 -0.03 0.02 0.04 -0.01 -0.00 0.02 0.03 -0.05 0.07 0.05 0.01 0.02 -0.07 -0.06 -0.02 -0.01 -0.16 -0.09 -0.30 -0.21 0.08 0.05 0.00 -0.01 -0.01 0.16 -0.01 -0.05 -0.12 -0.00 0.12 -0.10 0.04 0.22 0.02 0.03 0.04 0.00 -0.05 -0.04 -0.04 -0.01 0.06 -0.01 -0.02 -0.08 -0.06 0.10 0.07 -0.02 0.03 0.04 0.05 0.02 -0.06 -0.03 -0.11 -0.00 -0.28 -0.13 -0.21 -0.20 -0.14 -0.21 -0.07 -0.01 -0.21 -0.17 0.01 0.09 0.05 0.15 -0.11 -0.00 -0.13 -0.12 0.01 0.03 0.02 -0.03 -0.01 0.01 0.04 -0.04 -0.02 0.02 0.02 0.01 -0.02 -0.02 -0.00 0.03 -0.02 0.01 0.01 -0.03 0.01 0.01 0.02 -0.01 0.04 -0.02 0.12 0.03 -0.01 -0.09 0.01 0.02 -0.03 -0.07 0.07 -0.08 -0.01 -0.03 0.01 0.00 0.03 -0.01 -0.03 0.06 0.01 0.14 0.15 -0.22 -0.05 -0.02 0.01 -0.23 -0.04 -0.10 -0.00 0.03 -0.01 0.24 -0.03 0.11 -0.15 -0.18 0.30 0.08 -0.02 0.14 -0.05 0.01 -0.04 0.00 0.01 -0.01 0.12 -0.03 0.15 0.03 -0.00 -0.03 0.04 -0.03 0.10 0.02 0.01 0.11 0.02 -0.00 -0.03 -0.02 -0.01 -0.03 0.06 0.14 -0.25 -0.04 -0.05 -0.01 -0.07 -0.00 -0.24 0.05 0.02 -0.04 -0.05 -0.18 0.34 -0.02 0.14 -0.16 -0.05 -0.04 -0.02 -0.00 -0.06 -0.04 0.04 0.02 -0.04 0.13 -0.01 -0.09 -0.04 -0.11 0.06 -0.02 0.12 0.08 0.06 0.17 -0.03 0.03 -0.09 0.01 0.05 -0.12 -0.02 0.10 0.02 0.01 -0.05 -0.03 0.02 0.01 -0.05 -0.00 -0.01 -0.14 -0.00 -0.12 -0.01 0.00 0.12 -0.08 0.17 -0.01 0.11 -0.10 0.04 -0.02 0.09 -0.18 -0.09 -0.01 -0.14 -0.05 0.05 0.09 0.07 -0.05 -0.01 0.07 -0.01 -0.09 0.02 -0.12 -0.16 -0.06 -0.01 -0.00 -0.06 0.13 0.05 0.21 -0.05 -0.07 0.05 -0.12 0.02 -0.06 0.15 0.17 0.06 -0.01 -0.04 0.04 -0.02 0.01 0.02 -0.04 -0.10 0.01 -0.10 0.02 0.02 -0.03 0.23 -0.07 0.25 0.11 0.06 0.04 -0.06 0.07 0.03 0.02 -0.04 -0.02 0.03 0.08 -0.06 -0.08 -0.26 0.04 0.12 0.07 0.04 0.18 0.20 -0.03 -0.16 -0.08 0.09 0.17 0.05 0.00 -0.05 -0.04 0.01 -0.00 -0.07 -0.03 0.06 0.08 -0.04 0.03 0.01 -0.03 -0.02 -0.02 0.01 0.01 0.00 0.02 0.01 -0.12 0.05 -0.13 0.06 -0.04 -0.01 0.01 0.02 0.13 0.15 -0.05 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.21 -0.01 -0.04 -0.02 0.03 -0.03 0.01 -0.00 -0.02 -0.07 -0.10 0.02 -0.05 0.13 0.01 -0.02 -0.05 -0.01 0.37 -0.17 0.09 -0.19 0.19 -0.10 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.13 -0.13 0.02 -0.00 -0.03 0.04 -0.12 -0.01 0.03 -0.03 0.07 0.00 -0.01 -0.00 0.05 0.04 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.01 0.01 0.01 0.07 0.00 0.03 0.02 0.02 -0.06 0.50 0.02 0.11 -0.25 0.11 -0.06 0.04 -0.02 -0.02 -0.26 0.15 -0.07 0.01 0.01 0.03 0.20 -0.02 0.08 -0.06 -0.01 0.03 0.07 -0.08 -0.06 0.01 0.01 0.01 -0.00 0.00 0.02 -0.01 0.00 0.02 0.02 -0.02 -0.00 0.02 -0.02 0.01 -0.04 0.07 0.01 -0.08 -0.03 0.04 0.05 0.02 -0.07 0.09 0.07 0.01 -0.11 0.04 0.02 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.03 0.06 -0.15 0.03 -0.07 -0.03 0.07 0.01 0.05 0.08 -0.07 -0.09 -0.02 0.02 0.18 -0.02 -0.03 -0.01 0.02 0.04 0.03 -0.08 0.01 -0.06 -0.01 -0.00 0.01 -0.04 0.07 -0.00 0.09 -0.03 -0.06 -0.03 0.05 0.04 -0.01 -0.09 0.09 0.05 -0.17 -0.10 0.03 -0.12 -0.00 0.01 0.07 0.04 -0.02 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 0.01 -0.01 0.00 -0.11 -0.03 -0.10 0.09 -0.17 0.20 -0.07 0.02 0.31 -0.01 0.13 -0.07 -0.10 0.32 0.11 0.06 0.06 -0.01 -0.06 0.25 0.10 0.00 -0.04 0.21 -0.04 0.01 0.05 -0.12 0.44 0.20 -0.03 -0.00 -0.00 -0.01 -0.02 -0.03 0.02 -0.02 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.02 0.00 -0.02 -0.02 0.01 0.03 -0.03 -0.03 -0.02 0.05 -0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.02 -0.01 0.09 -0.01 0.02 0.02 -0.03 -0.00 -0.01 -0.02 0.03 0.06 -0.00 -0.02 -0.11 0.05 -0.11 -0.05 0.02 -0.03 -0.02 0.02 0.02 0.03 -0.00 0.01 0.00 -0.02 0.06 0.04 -0.04 0.01 0.04 -0.01 0.05 0.03 -0.00 0.03 -0.05 0.03 -0.09 -0.04 0.04 -0.11 -0.07 -0.03 0.06 0.02 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.01 0.04 -0.04 0.07 -0.06 0.06 -0.05 -0.21 -0.01 -0.03 0.02 -0.14 0.39 0.19 -0.04 -0.02 -0.01 -0.17 0.48 0.23 0.02 -0.01 -0.13 -0.06 0.18 0.06 -0.16 0.44 0.19 0.01 0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.07 0.00 0.07 0.03 0.06 -0.03 0.02 -0.07 -0.04 0.08 0.05 -0.01 -0.04 -0.06 -0.06 -0.12 -0.01 0.11 0.10 -0.02 0.07 0.04 0.02 -0.00 -0.03 0.02 -0.01 0.02 -0.17 -0.13 -0.03 0.00 -0.16 -0.08 0.01 -0.11 -0.09 0.04 -0.03 0.02 0.12 0.23 0.04 -0.03 0.00 -0.04 0.01 0.07 0.10 -0.09 -0.06 0.03 -0.03 -0.02 0.01 -0.01 0.08 -0.08 -0.03 -0.11 0.02 0.02 0.02 0.01 0.14 0.03 0.03 -0.04 0.01 0.01 -0.00 -0.09 -0.04 0.02 -0.03 0.06 -0.02 0.03 -0.00 -0.01 0.01 0.05 -0.00 0.05 -0.03 -0.00 0.03 0.12 0.04 0.05 -0.06 0.13 -0.25 0.03 0.26 0.45 0.03 -0.15 0.07 -0.01 0.09 0.12 -0.05 -0.04 0.09 -0.07 0.09 0.11 -0.03 0.24 0.27 -0.02 0.06 -0.07 -0.08 0.13 0.02 0.06 -0.02 0.04 -0.01 0.02 0.07 -0.05 -0.04 0.04 -0.01 0.00 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.14 0.07 -0.03 -0.14 0.06 -0.00 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.00 -0.01 0.01 0.03 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.11 0.04 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.03 0.10 -0.04 0.01 0.09 -0.05 0.01 -0.00 0.01 0.01 0.13 -0.05 -0.02 0.03 0.05 0.02 -0.02 -0.04 -0.00 0.01 0.04 -0.00 0.02 -0.00 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 -0.02 -0.00 0.00 0.00 0.03 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.08 0.45 -0.22 0.07 0.45 -0.20 0.08 0.55 -0.26 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.04 -0.11 0.01 0.04 0.08 0.03 -0.02 -0.04 -0.02 0.09 0.22 -0.02 0.01 -0.01 0.02 0.01 0.00 0.00 -0.11 -0.30 -0.01 -0.04 -0.05 0.03 0.00 0.03 -0.00 0.11 0.36 -0.01 -0.11 -0.27 -0.01 0.02 0.01 0.00 0.05 0.11 -0.01 -0.00 -0.05 -0.01 0.02 0.01 -0.01 0.01 -0.00 0.01 -0.04 -0.09 -0.00 -0.00 0.01 -0.00 0.04 0.13 0.01 -0.02 -0.02 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.03 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 0.07 -0.01 0.13 0.37 0.01 -0.16 -0.49 0.02 -0.05 -0.03 0.01 -0.07 -0.20 0.02 -0.08 -0.02 0.01 -0.08 -0.18 0.00 -0.05 -0.01 0.01 0.00 -0.01 -0.03 -0.05 0.01 -0.00 -0.05 0.01 0.02 -0.05 0.01 -0.05 -0.00 0.08 0.06 0.07 -0.01 0.01 -0.05 -0.03 -0.01 -0.02 -0.10 0.03 -0.00 -0.05 0.07 -0.07 -0.17 -0.01 -0.02 -0.12 -0.04 0.01 -0.01 0.03 0.01 0.01 0.00 0.09 0.18 -0.04 -0.14 -0.22 0.07 -0.02 0.07 0.00 0.12 0.35 -0.05 0.02 0.21 -0.08 0.01 0.03 0.02 -0.04 -0.06 -0.03 0.06 -0.04 -0.02 0.05 0.01 -0.06 -0.00 0.02 -0.01 -0.01 0.03 0.03 0.02 0.07 0.01 -0.01 -0.07 -0.00 -0.06 -0.06 0.01 0.05 -0.04 0.02 0.06 -0.03 -0.06 -0.00 -0.02 0.01 -0.00 0.01 0.03 -0.01 0.03 0.03 -0.02 -0.02 0.01 -0.03 0.02 0.03 -0.01 0.10 0.02 -0.05 -0.07 -0.03 0.20 0.30 0.02 -0.10 -0.01 -0.01 0.06 0.20 0.12 -0.27 -0.06 0.08 0.13 0.30 0.02 -0.23 -0.19 0.07 -0.08 -0.05 -0.06 -0.10 0.02 -0.01 -0.11 0.02 0.03 -0.09 0.02 0.11 -0.01 -0.14 -0.11 -0.15 0.03 -0.07 0.18 0.05 0.00 -0.05 -0.04 -0.08 0.00 -0.02 -0.05 -0.02 -0.02 0.03 -0.04 -0.00 -0.01 -0.01 -0.02 0.01 0.01 0.03 0.00 -0.01 0.09 0.17 0.04 -0.17 -0.12 0.06 -0.11 0.04 0.03 0.19 0.06 0.14 0.03 0.13 0.06 -0.03 -0.03 -0.00 -0.05 0.05 -0.12 0.00 -0.01 -0.02 0.03 0.13 0.07 -0.02 -0.01 0.02 -0.04 -0.11 0.00 -0.04 -0.01 -0.02 -0.02 0.09 -0.03 0.04 -0.09 -0.11 0.18 -0.03 -0.04 0.10 -0.00 -0.01 -0.00 0.03 0.01 0.03 -0.05 0.00 -0.06 0.00 -0.01 -0.02 -0.09 0.08 -0.08 -0.14 0.08 -0.10 -0.02 0.11 0.20 0.02 -0.06 0.27 0.08 0.06 -0.05 -0.01 0.12 0.23 -0.08 -0.09 -0.08 -0.15 0.13 0.35 0.05 -0.17 0.19 -0.07 -0.00 -0.06 0.04 0.07 -0.06 0.04 0.10 -0.01 -0.01 0.04 -0.06 -0.01 0.00 0.01 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.00 0.03 0.07 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.07 -0.02 0.01 0.06 0.02 -0.00 0.01 0.00 -0.01 -0.04 -0.00 -0.04 -0.10 -0.01 -0.00 0.00 0.00 -0.03 -0.07 -0.00 -0.02 -0.07 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.03 -0.06 0.01 -0.01 -0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 0.02 0.01 -0.00 0.01 -0.01 0.17 0.48 -0.01 0.10 0.24 -0.01 -0.00 -0.00 -0.00 0.17 0.43 -0.01 0.06 0.02 -0.00 0.23 0.59 -0.02 0.07 0.01 -0.00 0.03 0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.02 -0.02 0.00 0.02 -0.01 -0.01 -0.00 -0.03 -0.00 -0.01 -0.02 -0.02 -0.03 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.02 -0.07 0.03 -0.03 0.05 -0.05 0.01 0.04 0.06 0.05 0.02 -0.03 0.08 0.04 -0.00 0.03 -0.01 -0.03 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.02 -0.01 0.05 0.02 -0.00 0.03 -0.09 -0.02 -0.01 -0.05 0.02 -0.03 0.11 0.05 0.01 -0.05 -0.01 0.03 -0.09 -0.04 0.01 0.01 -0.00 -0.01 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.01 0.01 0.04 -0.02 0.07 0.03 0.01 0.01 -0.03 -0.02 -0.02 -0.00 0.04 -0.01 0.06 -0.15 -0.06 0.04 0.05 -0.03 -0.13 0.33 0.17 -0.05 -0.05 0.01 -0.24 0.62 0.28 -0.13 0.39 0.15 -0.01 -0.04 0.03 -0.02 -0.04 0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.03 0.00 0.04 0.02 -0.01 0.01 -0.03 0.01 -0.08 -0.05 -0.03 -0.05 0.02 0.00 0.17 -0.03 0.04 -0.11 -0.07 -0.14 -0.02 -0.00 0.01 -0.02 0.04 -0.01 -0.03 -0.06 0.22 -0.09 0.03 0.01 0.08 0.03 -0.02 0.05 -0.06 -0.03 0.03 0.04 -0.01 -0.06 0.02 -0.02 0.03 0.02 -0.06 0.03 0.00 0.02 0.10 0.04 -0.02 -0.02 0.04 0.01 -0.01 -0.08 0.02 0.04 -0.04 -0.00 -0.02 0.02 0.01 -0.04 0.05 0.03 0.12 0.04 0.02 -0.10 0.00 -0.12 0.01 -0.00 -0.00 -0.04 0.06 0.07 0.10 0.04 0.42 -0.06 0.20 -0.01 -0.00 -0.02 -0.02 -0.02 0.11 0.02 -0.03 0.18 0.10 0.07 0.14 -0.02 0.02 -0.12 -0.05 -0.07 -0.03 0.12 0.14 -0.34 -0.14 0.06 -0.24 -0.12 0.02 -0.19 0.17 -0.15 -0.22 0.05 -0.05 -0.06 0.14 -0.01 -0.00 0.02 0.02 0.01 0.00 0.01 -0.02 -0.00 0.05 0.01 0.01 -0.02 -0.05 0.02 -0.05 -0.06 0.04 -0.07 0.02 -0.02 -0.17 0.01 -0.02 0.09 0.04 0.14 -0.03 -0.03 0.01 -0.02 0.12 -0.03 0.08 -0.16 -0.10 -0.12 0.01 -0.03 0.18 0.12 -0.04 0.01 -0.07 -0.04 0.01 0.06 -0.03 -0.08 0.03 -0.00 -0.01 0.01 0.00 -0.02 -0.04 -0.01 0.13 0.06 -0.02 0.00 -0.00 0.06 -0.02 -0.12 0.06 -0.02 -0.01 -0.03 -0.02 0.01 0.03 0.01 0.06 -0.00 -0.08 0.01 -0.03 0.10 0.04 0.09 -0.01 0.00 -0.01 0.03 -0.03 -0.06 0.34 -0.10 0.12 0.16 0.00 -0.37 -0.04 0.03 0.06 -0.02 0.09 -0.10 -0.11 0.27 0.13 0.09 0.15 -0.06 0.01 -0.02 0.05 -0.11 -0.14 -0.02 -0.01 -0.28 -0.12 0.10 -0.21 -0.13 -0.05 -0.09 -0.01 0.09 -0.04 0.11 0.02 -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 -0.01 -0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.06 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.05 -0.12 -0.00 0.03 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.03 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.03 -0.01 0.02 0.00 -0.01 0.24 0.66 0.01 -0.17 -0.43 0.00 -0.00 -0.00 -0.00 0.05 0.13 -0.00 0.00 -0.00 0.01 -0.17 -0.45 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.04 0.05 0.05 0.00 0.03 -0.05 -0.00 -0.01 -0.07 0.02 -0.07 -0.01 0.01 0.07 0.04 -0.03 0.03 -0.01 0.00 0.06 0.01 -0.00 -0.03 -0.00 -0.06 0.00 -0.01 0.01 0.06 0.11 -0.03 0.03 0.15 0.03 -0.01 -0.04 0.03 0.15 0.15 -0.06 -0.04 -0.04 -0.03 -0.06 0.01 -0.02 0.05 -0.09 0.04 -0.00 -0.01 0.01 -0.10 -0.05 -0.06 -0.03 -0.01 0.00 0.02 -0.04 0.10 -0.02 -0.04 0.02 -0.09 0.01 -0.07 -0.02 -0.02 0.06 0.06 0.06 -0.04 0.01 -0.04 0.02 -0.06 -0.06 -0.02 -0.04 0.01 -0.02 -0.00 -0.02 0.03 -0.29 0.00 -0.34 -0.06 -0.13 0.42 -0.08 0.01 0.03 0.03 -0.13 0.03 -0.18 0.22 0.06 -0.02 -0.03 0.02 0.03 0.02 0.11 -0.12 -0.04 -0.00 -0.18 -0.17 -0.07 0.12 -0.09 -0.08 0.03 0.22 -0.09 -0.02 0.19 -0.16 0.03 0.14 -0.04 -0.01 -0.00 0.03 0.04 0.03 0.01 0.02 -0.03 0.00 -0.03 -0.02 0.01 -0.02 0.02 -0.00 0.01 0.01 0.02 0.02 0.01 -0.00 0.02 -0.04 0.01 -0.01 -0.03 0.02 0.01 0.02 -0.01 0.12 0.00 0.02 -0.14 -0.04 -0.04 0.15 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.03 0.01 -0.02 -0.04 0.02 -0.09 0.02 -0.04 -0.01 0.00 -0.00 0.00 -0.01 0.06 0.00 -0.02 0.01 -0.08 0.00 -0.06 -0.01 -0.03 0.04 0.05 0.00 -0.03 0.04 0.09 -0.03 0.04 0.09 -0.03 -0.04 0.00 -0.02 -0.00 0.07 -0.04 -0.02 0.16 0.27 -0.04 0.12 -0.33 -0.02 -0.01 0.00 0.00 -0.04 0.01 -0.04 -0.19 -0.14 -0.01 0.01 0.00 0.07 -0.11 -0.01 -0.02 -0.02 0.00 -0.17 0.00 0.02 0.01 0.14 0.06 -0.03 -0.39 0.20 -0.04 -0.37 0.22 -0.08 -0.32 0.14 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.02 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.02 -0.02 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.03 -0.02 0.01 -0.03 0.07 0.04 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.03 0.01 0.06 -0.15 -0.06 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.00 0.05 0.03 -0.00 0.02 0.00 -0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 0.03 -0.01 -0.00 0.03 0.01 0.00 0.03 -0.01 -0.04 0.03 0.01 0.02 -0.02 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.27 0.81 0.36 -0.01 -0.03 0.01 -0.00 0.01 -0.01 0.02 0.01 -0.00 0.05 -0.07 -0.03 -0.02 0.02 0.01 -0.02 -0.13 0.07 -0.02 -0.12 0.07 -0.02 -0.13 0.06 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.01 0.00 -0.00 -0.02 0.02 -0.01 0.00 0.04 -0.02 -0.00 -0.02 -0.02 0.02 0.01 -0.01 -0.03 0.09 0.05 -0.00 -0.01 0.00 -0.02 0.03 0.01 -0.01 0.01 0.01 0.04 -0.10 -0.05 -0.00 -0.04 0.02 -0.01 -0.03 0.02 -0.02 0.03 0.01 -0.01 -0.04 0.02 0.07 -0.03 0.05 -0.04 0.06 -0.05 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.06 0.11 0.04 0.01 0.04 -0.01 0.19 -0.54 -0.23 -0.00 -0.01 0.00 0.01 -0.09 -0.04 -0.19 0.57 0.25 0.03 0.15 -0.08 0.02 0.15 -0.07 0.02 0.18 -0.09 -0.00 -0.00 0.01 0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 0.03 -0.01 0.01 0.01 -0.01 -0.04 -0.07 0.03 -0.01 0.01 -0.00 0.03 0.03 -0.02 -0.00 0.03 -0.02 -0.01 -0.01 0.00 0.08 -0.03 -0.00 -0.10 -0.05 0.00 0.14 0.02 0.00 -0.04 -0.04 0.02 -0.01 0.07 0.03 0.02 -0.00 0.00 -0.04 0.03 -0.01 0.00 0.09 -0.04 -0.02 -0.04 -0.05 0.04 0.03 -0.01 0.02 -0.07 -0.01 0.01 -0.00 0.00 -0.04 -0.00 -0.03 -0.01 -0.02 0.02 -0.00 0.06 0.02 0.01 -0.06 0.04 -0.00 -0.06 0.04 -0.02 -0.00 -0.02 -0.02 -0.08 0.04 0.16 -0.01 0.21 -0.12 0.19 -0.22 0.02 -0.00 -0.00 -0.04 0.04 -0.02 -0.13 0.18 0.04 0.02 0.06 -0.02 -0.10 0.32 0.15 0.03 -0.00 0.00 -0.09 0.05 0.04 0.13 -0.32 -0.14 0.07 0.27 -0.13 0.05 0.26 -0.12 0.04 0.38 -0.20 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.00 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 -0.04 0.00 -0.05 -0.12 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.04 0.00 -0.00 0.00 -0.00 0.03 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 0.01 -0.00 0.00 0.00 -0.01 0.07 0.21 -0.02 0.27 0.72 -0.00 0.00 -0.00 0.00 -0.09 -0.23 0.00 -0.00 0.00 0.01 -0.19 -0.48 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.11 0.06 0.01 0.11 -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 -0.00 -0.01 0.01 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.11 0.62 -0.32 -0.10 -0.61 0.30 -0.00 -0.04 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.03 0.08 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.11 -0.05 -0.03 0.06 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 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 0.00 -0.00 -0.03 0.10 0.04 0.00 0.00 -0.00 0.16 -0.45 -0.20 -0.00 0.00 0.00 -0.21 0.63 0.27 0.12 -0.36 -0.15 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.01 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.02 0.05 -0.02 0.02 0.01 -0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 0.01 0.04 -0.01 -0.02 0.00 -0.00 0.00 -0.03 0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.03 -0.03 0.01 -0.00 -0.02 0.00 0.00 -0.00 0.01 -0.04 -0.02 0.00 -0.01 0.01 -0.00 0.00 -0.02 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 0.05 -0.03 0.02 0.07 -0.03 0.01 -0.00 0.00 -0.03 -0.15 0.08 -0.04 0.06 0.09 0.08 -0.04 -0.07 -0.02 0.01 -0.01 0.03 -0.02 0.01 0.01 -0.00 0.01 -0.04 -0.02 0.02 0.01 -0.04 -0.02 -0.00 -0.02 0.00 0.00 0.04 0.01 0.01 -0.01 -0.01 -0.05 -0.27 0.14 -0.05 -0.33 0.18 0.11 0.73 -0.36 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.19 0.35 0.00 0.00 -0.00 -0.25 0.05 -0.30 -0.00 -0.00 0.00 -0.02 0.01 -0.03 -0.01 -0.03 0.05 0.35 0.14 -0.04 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.03 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 0.01 -0.07 -0.18 0.38 0.00 0.00 0.00 -0.21 0.05 -0.36 -0.00 -0.01 -0.00 0.02 0.02 0.07 0.36 0.14 -0.10 0.01 0.03 -0.01 0.00 0.02 -0.01 -0.01 -0.05 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.06 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.13 0.00 0.00 0.00 0.00 0.02 0.07 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.12 -0.36 0.00 0.04 0.10 0.00 -0.00 -0.00 -0.01 0.30 0.75 0.00 -0.00 0.00 0.02 -0.16 -0.37 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.01 -0.02 -0.01 -0.00 -0.03 -0.00 0.05 -0.09 -0.00 0.01 0.05 -0.02 0.01 0.01 -0.00 0.00 -0.11 0.05 -0.14 -0.11 0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.15 0.06 0.03 0.00 0.00 0.02 0.16 -0.06 0.00 0.01 -0.01 0.01 -0.01 0.01 0.04 0.02 0.00 0.11 -0.06 0.03 -0.09 0.09 -0.04 -0.01 -0.10 0.06 0.00 0.02 0.00 0.14 0.02 -0.02 0.01 -0.00 -0.01 -0.02 0.15 -0.05 -0.01 -0.04 -0.06 -0.01 -0.02 0.04 -0.03 0.01 0.01 0.01 0.07 -0.03 -0.02 0.05 -0.04 -0.11 0.25 0.04 0.01 -0.05 0.02 -0.12 -0.04 -0.37 -0.17 -0.00 0.31 0.12 -0.09 -0.00 -0.12 0.06 -0.02 0.05 -0.07 -0.04 0.19 -0.02 0.07 0.01 0.03 -0.00 -0.07 0.16 -0.10 0.02 0.01 0.07 0.01 -0.10 -0.05 -0.04 -0.28 0.14 -0.07 -0.28 0.08 0.05 0.21 -0.11 0.03 -0.04 -0.06 -0.04 -0.09 -0.01 0.09 -0.16 -0.01 -0.01 -0.04 0.01 -0.00 -0.01 0.00 -0.02 0.10 -0.05 0.10 0.08 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.12 -0.05 -0.03 -0.01 -0.00 0.01 -0.12 0.05 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.07 0.04 -0.02 0.08 -0.08 0.03 0.01 0.07 -0.04 0.03 0.05 0.02 -0.12 -0.02 0.01 0.01 0.01 -0.01 0.02 -0.11 0.04 0.04 -0.09 -0.06 0.01 -0.02 0.02 -0.06 0.01 0.03 -0.00 -0.05 0.02 0.01 -0.04 0.03 -0.17 0.52 0.15 -0.00 0.03 -0.01 0.10 0.02 0.27 0.15 -0.02 -0.21 -0.07 0.07 -0.00 0.11 -0.04 0.01 0.17 -0.16 -0.05 -0.16 0.02 -0.05 0.04 0.01 -0.04 0.05 -0.11 0.06 0.10 0.08 0.10 0.01 -0.21 -0.10 0.04 0.19 -0.10 0.04 0.19 -0.06 -0.03 -0.13 0.07 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.08 -0.02 0.02 -0.03 -0.02 0.01 0.20 -0.00 0.06 -0.14 -0.05 -0.14 0.02 -0.03 0.01 -0.02 0.00 -0.00 -0.03 0.01 -0.05 -0.02 -0.01 -0.00 0.02 0.01 -0.00 -0.02 -0.01 0.00 -0.02 0.02 -0.01 -0.02 0.03 -0.01 -0.05 0.04 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.02 0.01 0.01 -0.02 0.01 0.00 0.00 -0.22 -0.05 -0.15 0.26 0.02 0.14 0.01 0.01 0.04 -0.05 0.04 0.05 -0.02 0.03 -0.02 0.08 -0.06 -0.10 0.02 0.06 -0.03 0.00 0.07 -0.03 -0.00 -0.01 -0.00 0.01 -0.03 0.02 -0.02 -0.02 0.01 0.10 -0.02 0.01 -0.00 0.01 -0.03 0.02 -0.01 0.01 -0.56 0.12 -0.00 0.26 0.20 0.48 -0.07 0.02 0.06 0.06 0.01 -0.19 0.02 0.02 -0.03 -0.01 0.03 -0.03 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.06 0.03 0.08 0.03 -0.01 -0.02 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 -0.00 -0.00 -0.02 0.05 -0.02 0.04 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.01 0.01 -0.06 0.03 -0.01 -0.05 0.03 -0.01 -0.00 -0.02 0.01 -0.03 0.01 -0.05 0.04 0.02 -0.01 -0.06 -0.04 0.05 0.00 -0.06 0.02 0.07 -0.07 0.16 0.00 0.07 -0.17 0.13 0.06 0.01 0.03 0.02 0.02 -0.04 0.01 -0.02 -0.17 -0.10 0.41 0.01 -0.01 -0.01 -0.01 -0.02 -0.09 -0.09 0.03 0.08 -0.07 0.02 -0.01 -0.10 -0.03 0.01 -0.30 -0.06 -0.16 0.03 0.03 -0.01 -0.29 -0.19 0.22 0.08 -0.07 0.03 -0.32 0.04 -0.31 0.20 -0.05 0.11 0.06 -0.05 0.03 -0.05 -0.07 -0.05 0.01 0.01 -0.02 -0.02 -0.01 0.05 -0.02 -0.02 0.01 -0.00 -0.01 0.01 0.01 0.03 -0.01 -0.01 0.00 -0.00 -0.07 -0.15 0.06 0.28 0.12 -0.04 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.05 0.02 -0.02 -0.01 0.00 0.03 0.12 -0.04 0.06 0.02 -0.00 -0.09 -0.04 0.01 -0.03 -0.01 0.01 -0.17 0.10 -0.04 -0.12 0.06 -0.02 0.00 -0.07 0.05 0.01 -0.00 0.01 0.06 0.06 -0.02 0.01 0.01 -0.02 0.02 -0.20 0.08 0.00 0.02 -0.03 0.01 -0.01 0.03 -0.04 -0.02 0.01 -0.02 0.03 -0.02 -0.01 0.03 -0.02 0.08 0.06 -0.10 0.01 -0.01 0.01 0.06 -0.16 -0.35 -0.20 0.03 0.31 -0.19 0.08 -0.04 -0.24 -0.10 0.02 0.10 0.03 0.06 0.01 0.17 -0.07 0.09 0.07 -0.08 0.27 -0.23 0.10 0.13 0.01 0.07 -0.05 0.00 -0.02 -0.07 -0.12 0.07 -0.04 -0.14 0.07 0.04 0.04 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.08 0.05 -0.03 0.11 0.03 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.03 0.08 -0.03 0.01 0.01 -0.00 0.06 -0.04 0.03 0.01 0.00 0.00 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.01 -0.08 0.04 -0.06 -0.05 0.02 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.14 -0.01 0.00 0.00 0.00 0.00 -0.07 0.10 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.04 0.04 -0.00 0.01 -0.02 -0.01 0.01 -0.01 0.02 0.03 0.06 -0.05 0.02 0.05 -0.03 0.02 -0.25 -0.40 0.11 -0.32 -0.44 0.15 -0.02 -0.00 -0.01 0.25 -0.22 0.11 0.00 -0.01 0.01 -0.43 0.14 -0.06 -0.03 -0.01 0.00 -0.00 0.01 -0.02 -0.07 0.01 -0.02 0.04 0.03 0.06 0.00 0.02 0.04 -0.02 -0.01 0.00 -0.10 -0.08 -0.01 -0.03 0.01 -0.00 -0.01 -0.03 0.01 -0.04 0.01 -0.00 0.21 0.01 0.01 0.02 -0.06 0.02 0.01 -0.01 -0.01 0.01 0.01 0.01 0.05 -0.04 0.01 -0.07 0.01 -0.00 -0.15 -0.00 -0.03 0.02 -0.02 0.01 0.07 0.05 -0.02 -0.12 -0.05 -0.02 -0.07 0.01 -0.00 -0.11 0.05 -0.02 -0.03 0.07 -0.01 -0.07 -0.02 0.01 0.10 -0.03 0.01 0.02 0.00 0.02 -0.02 0.05 -0.02 0.09 -0.01 0.08 0.01 0.03 -0.06 0.02 0.01 -0.00 0.06 0.01 0.07 -0.05 -0.02 0.00 0.27 0.14 -0.01 0.00 -0.02 -0.05 -0.16 0.24 0.25 0.06 0.00 -0.27 -0.18 -0.13 0.04 -0.25 -0.16 0.05 -0.14 -0.08 -0.04 0.25 -0.34 0.14 0.09 0.03 -0.05 0.00 0.06 -0.02 -0.10 0.02 -0.10 0.00 0.05 -0.10 0.15 0.06 0.00 -0.03 0.05 -0.13 -0.03 -0.04 -0.07 -0.01 -0.00 -0.01 -0.07 -0.05 -0.01 -0.03 0.02 -0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 -0.12 -0.01 -0.00 -0.03 0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.03 -0.01 0.05 0.01 0.01 0.07 0.00 0.02 0.05 0.01 -0.00 -0.02 -0.02 0.01 0.01 0.03 -0.05 0.07 -0.03 0.01 0.07 -0.04 0.02 0.02 -0.04 0.00 -0.11 -0.04 0.00 -0.05 0.02 -0.01 0.07 -0.00 0.05 0.00 -0.00 0.00 0.05 -0.02 0.08 -0.05 -0.02 0.00 0.04 0.03 -0.04 -0.03 -0.01 -0.04 0.02 0.00 -0.01 0.19 0.08 0.03 -0.01 0.02 0.03 0.10 -0.14 -0.14 -0.08 0.03 0.15 0.10 0.01 -0.00 0.15 0.08 -0.03 -0.49 -0.13 -0.16 -0.14 0.23 -0.09 0.15 0.06 -0.00 -0.11 0.00 -0.01 -0.43 -0.08 -0.15 -0.01 0.12 -0.30 -0.06 -0.04 -0.01 0.01 -0.03 0.04 0.01 0.03 0.05 -0.01 -0.01 0.03 -0.02 -0.02 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.04 -0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.02 -0.02 -0.00 0.01 0.01 0.01 0.04 0.01 -0.00 0.04 0.03 -0.01 -0.04 -0.04 0.05 0.03 -0.03 0.01 0.03 -0.02 0.01 0.02 -0.02 -0.01 0.01 0.04 -0.07 -0.01 0.01 -0.01 -0.11 -0.04 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.04 0.06 -0.10 0.07 -0.02 0.10 -0.00 -0.02 -0.04 0.03 -0.01 -0.02 0.09 0.06 -0.07 -0.03 0.03 0.05 0.01 -0.03 -0.03 -0.06 0.04 0.05 0.02 -0.04 0.02 0.08 0.05 -0.01 0.12 0.06 -0.03 -0.05 0.10 -0.04 -0.41 -0.23 0.23 -0.18 0.01 -0.01 0.10 0.07 -0.09 0.21 -0.21 0.65 0.02 -0.04 -0.05 0.03 -0.03 -0.04 -0.02 0.03 0.06 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.05 0.00 0.00 0.00 -0.04 0.01 -0.12 -0.01 -0.06 0.10 0.02 0.08 0.03 -0.03 0.01 -0.01 0.00 0.00 -0.07 0.04 0.06 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 0.04 -0.02 -0.04 0.03 -0.01 0.06 -0.03 -0.09 0.00 -0.01 0.02 0.00 -0.01 0.00 0.03 0.01 -0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.03 -0.02 0.01 -0.03 0.02 -0.10 -0.18 0.15 -0.08 -0.10 -0.03 -0.02 0.02 -0.18 0.17 0.28 -0.17 0.13 0.11 -0.08 0.07 0.04 -0.01 0.07 -0.02 -0.06 -0.01 0.00 0.00 -0.01 0.03 0.03 -0.08 0.03 0.13 0.08 -0.08 0.22 -0.02 0.01 0.01 -0.01 0.04 -0.07 0.06 -0.20 0.23 -0.17 -0.31 0.18 -0.15 -0.30 -0.19 0.18 0.30 -0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.05 -0.02 0.01 -0.07 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.00 0.03 0.02 -0.01 0.02 -0.02 0.01 -0.09 -0.01 -0.00 -0.05 -0.04 0.01 0.14 0.06 -0.02 -0.02 0.07 -0.03 -0.07 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.03 0.01 -0.00 -0.01 0.02 0.04 0.01 -0.00 -0.02 -0.01 0.00 -0.04 -0.01 -0.00 0.05 0.00 0.03 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.02 -0.07 0.01 -0.00 -0.01 -0.01 0.00 0.02 0.08 -0.05 -0.01 0.05 0.17 -0.06 -0.22 -0.21 0.07 -0.30 -0.04 -0.15 0.08 -0.21 0.08 -0.21 -0.16 0.19 0.56 -0.02 0.02 -0.31 -0.06 -0.11 0.10 -0.07 0.24 -0.00 0.01 0.00 -0.01 0.02 0.03 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.01 -0.03 -0.04 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.03 -0.01 -0.00 0.02 -0.01 0.01 -0.01 0.00 0.05 0.01 0.00 0.05 0.02 -0.01 -0.06 -0.03 0.01 0.02 -0.02 0.01 -0.01 -0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.01 -0.01 -0.00 0.00 0.04 0.04 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.00 0.03 -0.02 -0.00 -0.03 0.03 0.01 -0.13 -0.22 0.07 -0.23 -0.36 0.13 0.12 0.01 0.05 -0.18 0.42 -0.17 0.01 0.01 -0.02 0.64 -0.00 0.02 0.17 0.03 0.05 -0.03 0.02 -0.07 -0.02 0.00 0.00 -0.01 0.02 0.03 0.03 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.00 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 -0.00 0.00 -0.00 0.00 -0.04 -0.01 -0.02 -0.00 -0.01 0.00 -0.03 -0.03 0.03 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.06 0.01 0.01 0.00 0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.05 0.08 -0.03 0.00 0.02 -0.01 -0.24 -0.04 -0.10 0.04 -0.11 0.04 -0.36 -0.25 0.29 -0.03 -0.00 -0.00 0.59 0.10 0.23 -0.09 0.15 -0.42 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.04 0.01 -0.00 -0.01 -0.02 0.01 -0.07 0.05 0.07 0.03 -0.05 -0.09 0.01 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.01 -0.01 0.04 0.01 -0.00 0.03 0.01 -0.01 -0.04 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.06 -0.07 -0.13 -0.11 0.07 0.11 0.01 -0.00 0.02 0.05 0.00 0.02 0.04 -0.05 -0.02 -0.07 0.05 -0.00 0.15 0.22 -0.08 -0.02 -0.01 0.00 0.12 0.02 0.05 0.11 -0.29 0.11 0.09 0.07 -0.08 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.02 0.26 -0.17 -0.24 -0.12 0.18 0.32 0.53 0.06 0.30 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.02 -0.01 0.01 0.10 -0.03 0.01 0.03 0.03 -0.01 -0.02 0.03 0.05 0.04 -0.03 -0.04 -0.01 -0.02 0.01 -0.03 0.01 -0.00 -0.04 0.02 -0.02 -0.08 -0.02 -0.00 -0.05 -0.02 0.01 0.08 0.03 -0.02 -0.02 -0.06 0.03 0.03 0.01 -0.00 -0.05 0.02 -0.01 0.00 0.00 -0.01 0.01 0.04 -0.02 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.06 -0.03 -0.05 -0.03 0.03 0.07 -0.03 0.01 -0.04 -0.02 0.00 -0.00 -0.11 0.12 0.06 0.13 -0.12 -0.06 -0.31 -0.43 0.14 0.09 0.10 -0.04 -0.20 -0.03 -0.09 -0.20 0.51 -0.20 -0.13 -0.11 0.12 -0.10 0.01 -0.00 -0.05 -0.02 -0.00 0.01 0.01 -0.02 0.18 -0.08 -0.11 -0.03 0.06 0.07 0.16 0.03 0.10 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.08 0.00 0.03 -0.01 0.00 -0.00 -0.07 -0.06 -0.14 -0.18 0.05 0.03 0.04 0.02 -0.01 -0.02 0.01 -0.00 -0.06 -0.02 -0.03 -0.04 -0.01 -0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 -0.02 -0.02 0.01 0.00 -0.00 0.00 0.22 -0.00 0.05 0.01 0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.16 0.02 -0.00 -0.07 -0.04 -0.11 -0.02 0.00 -0.02 0.30 0.02 0.14 0.05 0.05 0.13 -0.29 0.25 -0.04 -0.18 -0.21 0.08 0.06 0.09 -0.03 -0.07 -0.01 -0.03 -0.04 0.08 -0.03 -0.04 -0.04 0.04 -0.04 0.01 -0.00 -0.05 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.05 -0.11 -0.11 0.19 0.33 0.44 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 0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.05 -0.04 -0.06 -0.04 -0.02 -0.05 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.04 -0.03 -0.09 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 -0.02 0.01 -0.12 0.11 0.22 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 -0.02 0.01 0.02 -0.00 -0.01 -0.03 0.00 -0.00 0.00 0.01 0.04 0.09 0.21 -0.14 -0.10 0.20 -0.18 -0.14 0.05 0.05 -0.02 -0.04 -0.09 0.03 0.03 0.00 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.57 -0.25 -0.28 0.01 -0.23 -0.42 0.01 0.04 0.09 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 0.01 0.06 -0.05 0.03 -0.08 0.04 -0.02 0.00 0.01 0.02 0.03 -0.01 -0.01 0.11 0.11 -0.04 -0.07 0.09 -0.03 -0.05 0.02 -0.00 0.01 -0.00 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.05 -0.01 -0.01 0.00 -0.03 -0.07 0.03 -0.01 -0.03 0.01 0.02 0.00 0.02 -0.05 0.01 -0.01 -0.01 -0.00 0.01 0.04 0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.00 -0.01 -0.05 -0.00 -0.02 0.55 -0.40 -0.13 -0.40 0.28 0.14 -0.13 -0.16 0.06 0.04 0.03 -0.01 0.07 -0.00 0.03 0.07 -0.25 0.10 -0.07 -0.07 0.06 0.05 0.02 -0.01 -0.06 -0.01 -0.02 0.01 -0.01 0.03 -0.09 0.01 0.05 -0.00 -0.06 -0.08 -0.06 -0.01 -0.03 -0.00 0.00 -0.04 -0.03 -0.02 -0.01 -0.02 0.01 -0.01 0.02 -0.00 0.00 0.06 -0.04 0.02 0.03 -0.05 0.02 -0.02 0.07 -0.03 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.05 0.00 -0.00 0.04 0.11 -0.03 -0.02 0.02 0.01 -0.04 -0.01 0.00 -0.10 -0.05 0.01 0.02 0.06 -0.12 0.02 -0.02 0.01 -0.01 -0.03 0.01 0.01 0.00 -0.03 0.02 -0.00 0.02 0.01 0.01 -0.00 -0.02 -0.02 0.04 0.02 -0.00 0.00 -0.17 -0.01 -0.10 0.04 -0.02 0.08 -0.02 0.02 -0.07 0.00 0.00 0.01 0.00 -0.01 -0.00 0.17 -0.01 0.18 0.02 -0.00 0.00 -0.24 0.19 0.06 0.20 -0.17 -0.04 0.19 0.20 -0.07 -0.09 -0.16 0.06 0.56 0.09 0.24 0.01 -0.01 0.00 -0.17 -0.14 0.16 -0.03 0.00 -0.00 0.02 -0.02 0.08 0.04 -0.07 0.19 0.00 0.01 0.00 -0.00 0.06 0.09 0.03 0.00 0.01 0.00 -0.00 0.02 0.02 0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.04 -0.03 0.01 0.06 -0.08 0.03 -0.06 0.15 -0.06 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.08 0.00 -0.00 -0.05 0.04 -0.02 -0.03 0.03 0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 -0.04 0.01 0.01 -0.07 0.03 0.01 -0.00 -0.03 0.02 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.05 -0.01 0.00 0.08 -0.01 0.08 0.00 0.02 -0.03 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 0.01 -0.11 0.01 -0.00 0.00 -0.22 0.15 0.04 0.11 -0.08 -0.04 0.39 0.40 -0.14 -0.29 -0.52 0.19 -0.16 -0.04 -0.06 0.01 -0.01 0.00 0.03 0.02 -0.03 -0.08 0.00 0.00 -0.09 -0.00 -0.07 -0.02 0.04 -0.10 -0.01 0.01 0.01 -0.01 0.05 0.08 0.02 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.05 -0.02 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.07 0.12 -0.05 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.05 -0.01 0.00 0.09 -0.08 0.02 -0.03 0.02 0.00 -0.14 -0.03 0.00 0.01 0.02 -0.00 0.08 -0.08 0.22 -0.01 -0.02 0.01 -0.01 -0.07 0.03 0.00 -0.01 -0.00 -0.13 -0.02 -0.07 -0.01 0.02 -0.01 0.06 0.05 -0.07 0.04 0.00 -0.00 0.04 0.11 -0.20 -0.13 -0.04 -0.01 0.00 -0.02 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.08 -0.03 0.14 -0.00 0.00 0.00 0.19 -0.12 -0.02 -0.02 0.01 0.01 0.02 0.01 -0.00 -0.16 -0.29 0.11 -0.36 -0.05 -0.16 0.02 -0.05 0.02 0.18 0.14 -0.16 0.02 0.00 0.00 0.45 0.06 0.22 0.04 -0.08 0.22 -0.01 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 -0.01 0.00 0.00 -0.00 -0.01 -0.13 0.04 0.08 -0.10 0.04 -0.05 -0.05 0.02 0.05 -0.11 0.04 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.06 0.07 -0.03 -0.19 0.31 -0.13 0.02 0.01 -0.00 0.19 0.06 -0.01 -0.09 -0.03 0.01 0.05 -0.07 0.11 0.03 0.01 -0.00 -0.01 0.04 -0.02 -0.00 0.01 -0.02 -0.08 -0.01 -0.02 -0.00 -0.01 0.00 0.06 0.05 -0.04 -0.03 0.01 -0.01 0.12 0.09 -0.11 -0.12 -0.03 -0.03 0.01 -0.03 0.07 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.02 -0.02 0.03 0.01 -0.00 0.00 -0.35 0.24 0.05 0.15 -0.13 -0.02 0.05 0.02 -0.01 0.20 0.36 -0.14 -0.22 -0.07 -0.09 0.02 -0.07 0.03 0.01 -0.02 -0.01 0.05 0.01 -0.00 0.28 0.04 0.13 0.04 -0.07 0.19 0.04 -0.01 -0.02 0.00 0.04 0.06 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.11 -0.03 -0.01 -0.07 0.06 -0.03 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.20 -0.03 0.02 0.04 0.00 0.00 0.03 0.04 0.02 0.02 0.02 -0.00 0.01 -0.00 -0.00 -0.03 -0.01 0.00 -0.05 -0.07 0.03 -0.10 -0.10 0.04 -0.02 0.00 -0.03 -0.00 0.00 -0.01 -0.03 0.11 -0.04 -0.01 -0.00 0.00 0.06 0.02 -0.01 0.01 -0.01 0.03 0.01 0.01 -0.02 0.01 -0.00 0.01 -0.00 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.00 -0.02 0.03 -0.00 0.01 -0.29 0.21 0.01 0.45 -0.35 -0.05 -0.17 -0.22 0.08 0.15 0.30 -0.11 0.08 0.01 0.03 0.14 -0.24 0.10 0.02 0.02 -0.02 0.20 0.02 -0.00 -0.02 0.01 -0.03 -0.02 0.03 -0.09 0.13 -0.04 -0.05 0.00 0.10 0.18 -0.03 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.03 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.10 -0.01 -0.05 0.00 -0.01 0.00 0.09 0.06 -0.07 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.05 -0.00 -0.03 0.05 -0.04 0.13 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.05 -0.03 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.60 0.11 0.22 -0.01 0.01 -0.00 -0.28 -0.20 0.23 -0.01 -0.00 0.00 -0.24 -0.03 -0.11 -0.11 0.18 -0.49 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 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 -0.03 -0.01 0.02 -0.04 0.02 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.05 0.04 -0.02 0.05 0.02 -0.01 -0.08 0.08 0.06 -0.02 -0.02 0.00 -0.02 -0.00 -0.00 -0.03 -0.02 0.01 0.03 0.03 -0.01 0.03 0.02 -0.01 -0.05 -0.04 -0.07 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 -0.01 0.01 -0.03 -0.00 -0.00 0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.02 0.04 0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.03 0.00 0.02 0.41 -0.34 -0.13 0.35 -0.27 -0.07 -0.01 -0.01 0.01 0.02 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.07 0.05 -0.06 0.01 -0.00 0.00 0.04 0.01 -0.00 0.00 0.00 -0.01 0.30 -0.12 -0.12 -0.01 0.23 0.47 -0.17 -0.03 -0.10 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 0.06 -0.03 0.01 0.02 -0.01 0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.05 0.01 -0.01 0.23 0.12 -0.04 -0.01 -0.00 -0.02 -0.12 -0.01 0.01 -0.12 -0.03 0.00 -0.11 -0.06 0.05 0.04 0.03 -0.01 0.00 -0.02 0.01 0.05 0.02 0.04 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.06 -0.04 0.03 -0.06 0.01 -0.01 0.02 -0.03 0.07 0.01 0.03 -0.06 0.02 0.00 0.01 0.03 -0.02 -0.02 -0.02 0.02 0.03 -0.02 0.01 -0.04 -0.03 0.00 -0.01 0.03 0.05 0.08 0.05 -0.08 0.01 -0.08 -0.12 0.04 0.12 0.15 -0.06 0.07 0.02 -0.00 0.05 -0.11 0.05 0.26 0.20 -0.23 0.20 -0.01 0.01 0.15 0.06 -0.02 -0.00 0.04 -0.10 -0.37 0.15 0.18 0.01 -0.18 -0.37 0.31 0.05 0.19 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.01 -0.02 -0.02 -0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.05 -0.02 0.01 0.02 0.01 0.02 -0.01 -0.07 -0.03 0.01 -0.07 0.06 0.03 0.04 -0.01 0.00 0.05 0.01 -0.00 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.03 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.04 -0.01 -0.00 0.00 0.01 0.02 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.23 -0.18 -0.07 0.42 -0.32 -0.13 0.02 0.03 -0.01 -0.02 -0.02 0.01 -0.03 -0.01 -0.00 -0.02 0.03 -0.01 -0.07 -0.05 0.06 -0.06 0.00 -0.00 -0.04 -0.01 0.01 0.00 -0.02 0.04 -0.36 0.16 0.21 0.02 -0.13 -0.24 0.45 0.06 0.28 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.06 0.02 0.03 -0.02 0.01 0.00 0.14 -0.05 -0.02 -0.04 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.09 -0.08 0.04 0.05 0.08 -0.03 -0.00 -0.01 0.05 -0.01 0.03 -0.01 -0.06 -0.02 0.00 -0.02 -0.02 0.02 -0.14 -0.10 0.04 -0.07 0.05 -0.02 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.05 -0.01 0.00 -0.02 -0.01 0.01 0.12 0.01 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.13 -0.30 -0.23 0.02 0.20 -0.21 0.22 0.36 -0.12 -0.13 -0.02 0.01 0.04 0.01 0.01 -0.15 0.44 -0.18 0.07 0.05 -0.06 -0.37 0.06 -0.03 0.06 0.02 0.00 0.00 0.01 -0.02 -0.01 0.00 0.01 -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 -0.02 -0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.07 -0.14 0.17 -0.06 -0.07 0.02 0.01 -0.01 0.00 0.01 -0.00 0.02 -0.02 -0.07 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.01 -0.02 0.05 0.08 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.04 -0.08 0.01 -0.00 0.00 0.00 -0.00 -0.04 0.05 0.10 0.14 0.18 0.26 -0.07 -0.22 0.25 0.00 0.02 -0.02 -0.05 -0.04 0.02 0.00 0.00 -0.00 -0.03 0.04 -0.02 0.01 0.01 -0.01 -0.11 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.39 0.19 0.26 -0.12 0.27 0.49 -0.24 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.03 -0.01 -0.00 -0.02 -0.04 0.02 -0.01 0.04 0.08 -0.05 0.01 0.01 0.05 0.03 -0.01 0.01 0.02 -0.01 -0.02 0.02 -0.06 0.00 -0.02 0.01 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.05 -0.02 0.05 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.03 0.01 -0.01 -0.00 0.01 0.07 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 -0.03 0.29 0.26 0.44 -0.04 -0.44 0.45 -0.00 0.03 -0.03 -0.12 -0.12 0.04 0.02 0.00 0.00 -0.08 0.09 -0.04 0.03 0.02 -0.03 -0.27 0.01 -0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.08 -0.06 -0.09 0.02 -0.10 -0.20 -0.11 -0.04 -0.12 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.01 0.01 -0.00 0.00 0.04 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 -0.03 0.01 0.10 0.00 0.02 -0.01 -0.00 -0.00 -0.02 -0.04 0.01 -0.01 -0.02 0.01 -0.17 0.03 -0.19 -0.01 -0.02 0.01 -0.02 -0.03 0.01 0.03 0.00 0.02 -0.07 -0.07 0.11 0.02 0.01 -0.00 0.12 0.03 0.02 -0.02 0.01 -0.01 0.26 0.10 -0.04 -0.07 -0.04 0.03 -0.06 -0.00 -0.04 -0.00 -0.01 -0.02 -0.02 0.00 0.00 -0.07 -0.02 -0.02 0.02 0.00 0.01 0.12 -0.03 0.05 0.01 -0.06 0.03 0.06 0.06 -0.02 0.07 0.10 -0.04 0.05 -0.07 0.18 0.03 0.02 -0.01 -0.29 -0.26 0.36 0.11 0.00 0.00 0.12 -0.01 0.13 0.07 -0.21 0.53 -0.04 0.00 -0.00 -0.02 -0.02 -0.04 -0.14 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.05 -0.04 -0.06 -0.03 0.04 0.06 0.03 0.00 -0.00 0.03 0.01 -0.00 0.06 -0.02 -0.02 -0.02 0.00 -0.00 -0.01 -0.02 0.01 -0.03 0.00 -0.02 0.01 0.03 -0.01 0.01 0.04 -0.01 -0.15 -0.01 -0.08 -0.01 -0.01 0.01 -0.03 -0.02 0.01 0.01 0.00 0.01 0.04 -0.02 0.01 0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.04 0.08 0.08 -0.02 -0.02 -0.01 -0.00 -0.00 -0.07 -0.01 -0.04 -0.04 0.13 0.11 -0.29 0.10 0.26 -0.08 -0.07 0.02 -0.09 -0.12 0.05 0.02 -0.01 0.03 -0.04 0.00 0.00 -0.02 -0.02 0.03 -0.16 -0.00 -0.00 0.04 0.00 0.02 0.01 -0.03 0.07 0.20 -0.04 -0.01 0.07 0.09 0.21 0.63 0.09 0.38 -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 -0.01 0.00 0.04 0.08 -0.03 0.05 0.04 -0.02 0.01 -0.00 -0.01 -0.01 0.01 0.02 -0.07 -0.06 0.02 -0.04 -0.02 0.00 -0.02 -0.00 -0.03 0.02 -0.00 0.00 -0.01 0.04 -0.01 0.02 -0.00 0.02 -0.04 -0.08 0.03 -0.04 -0.09 0.04 -0.03 -0.01 -0.02 0.01 0.01 -0.01 0.08 0.04 -0.01 -0.01 0.00 -0.01 -0.09 0.04 -0.02 -0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 0.01 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.01 0.39 0.05 0.30 -0.18 -0.20 0.36 0.24 0.26 -0.10 0.22 0.29 -0.11 -0.04 0.00 -0.03 0.08 0.07 -0.03 -0.01 0.00 -0.02 0.38 0.01 0.00 -0.06 -0.01 -0.03 -0.02 0.02 -0.06 0.06 -0.02 -0.02 0.02 0.02 0.05 0.15 0.02 0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.02 -0.02 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 -0.02 0.01 0.06 0.03 -0.02 -0.00 0.00 -0.00 -0.01 0.03 -0.01 -0.03 0.02 -0.01 -0.11 -0.07 0.07 0.01 0.02 -0.01 0.01 0.02 -0.01 0.00 -0.00 0.00 0.07 0.01 0.04 -0.01 -0.00 0.00 -0.02 0.04 -0.11 0.01 -0.01 0.00 0.02 0.06 -0.12 0.21 0.03 0.10 -0.10 -0.05 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.03 0.00 -0.00 0.00 0.03 -0.00 0.01 0.01 -0.02 0.02 -0.05 -0.06 0.02 -0.04 -0.06 0.02 -0.43 -0.08 -0.15 -0.01 -0.02 0.01 -0.34 -0.17 0.12 -0.05 -0.01 0.00 -0.59 -0.11 -0.21 -0.17 0.02 -0.18 -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 0.02 0.08 -0.02 -0.07 0.05 -0.02 -0.00 -0.14 0.06 0.06 -0.07 0.03 0.01 -0.00 0.00 0.01 0.00 0.01 0.03 0.26 -0.10 0.04 -0.00 0.00 0.03 -0.01 0.00 -0.07 -0.08 0.02 0.09 -0.05 0.02 -0.02 -0.02 0.02 -0.10 -0.07 0.03 -0.09 -0.08 0.03 -0.00 0.00 -0.00 0.01 0.00 0.01 0.07 -0.10 0.04 -0.01 0.00 -0.01 0.03 0.09 -0.04 0.00 0.01 -0.02 0.04 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.01 -0.32 0.09 -0.09 -0.03 0.15 -0.09 0.28 0.42 -0.15 0.18 0.34 -0.13 -0.08 -0.02 -0.03 -0.12 0.34 -0.14 -0.03 -0.01 -0.00 -0.00 0.11 -0.05 -0.09 -0.01 -0.04 -0.03 0.01 -0.04 0.05 -0.01 -0.02 -0.00 0.00 0.01 0.06 0.01 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.14 -0.04 -0.08 0.06 -0.02 0.06 0.09 -0.03 0.10 -0.09 0.04 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.21 0.01 -0.01 -0.02 0.12 -0.05 -0.00 -0.03 0.01 -0.00 -0.26 0.09 0.09 -0.15 0.06 0.00 -0.02 0.01 0.08 -0.18 0.07 -0.08 0.05 -0.02 0.01 0.00 0.00 0.02 0.01 0.01 -0.16 0.34 -0.14 -0.03 -0.01 0.01 0.20 -0.11 0.05 -0.01 0.01 -0.03 0.02 0.01 -0.01 0.00 -0.02 0.04 -0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.02 -0.08 -0.02 -0.08 0.13 -0.06 0.15 -0.13 0.06 -0.07 0.09 -0.04 -0.08 -0.03 -0.04 0.22 -0.50 0.20 0.05 0.03 -0.06 -0.14 -0.10 0.04 -0.03 0.01 -0.04 -0.03 0.03 -0.10 0.04 -0.02 -0.02 -0.01 0.01 0.03 0.04 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.12 0.03 0.09 0.16 0.00 0.05 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.04 0.01 -0.01 -0.00 0.05 -0.02 -0.01 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 0.28 0.03 0.16 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.23 0.04 0.00 -0.11 -0.07 -0.17 -0.00 0.00 -0.00 -0.28 -0.04 -0.16 0.02 -0.01 -0.00 0.19 -0.12 -0.14 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.01 0.02 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 0.25 -0.17 -0.26 -0.16 0.18 0.31 0.42 0.06 0.25 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.11 -0.03 -0.00 0.01 -0.00 -0.04 0.05 -0.02 -0.06 0.07 -0.03 0.01 -0.00 0.00 0.02 -0.00 -0.00 0.09 -0.09 0.04 -0.06 0.07 -0.02 -0.00 -0.00 0.01 0.08 -0.21 0.07 0.00 -0.06 0.02 0.04 0.09 -0.17 -0.02 0.08 -0.03 0.06 -0.01 0.01 0.03 -0.00 0.01 0.02 -0.04 0.09 0.06 -0.12 0.05 -0.15 -0.13 0.17 -0.10 0.03 -0.01 0.04 0.11 -0.22 0.03 0.07 -0.13 0.03 -0.12 0.28 -0.03 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.03 -0.03 -0.00 -0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.04 -0.12 -0.02 0.01 0.03 -0.06 0.03 -0.13 -0.07 0.04 -0.06 0.14 -0.06 0.32 0.20 -0.20 0.08 0.02 -0.00 0.03 0.08 -0.15 -0.16 0.14 -0.45 0.04 -0.02 -0.03 -0.02 0.01 0.03 0.03 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.07 -0.13 0.09 -0.07 -0.11 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 -0.12 -0.20 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.23 0.12 0.16 -0.05 0.15 0.29 -0.00 0.00 -0.00 -0.02 0.03 0.05 0.00 0.05 0.07 -0.01 -0.04 0.08 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.02 0.45 -0.18 -0.22 0.03 -0.27 -0.55 -0.04 0.02 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.19 0.06 0.01 -0.02 0.01 0.06 -0.09 0.04 0.07 -0.11 0.04 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.12 0.14 -0.06 0.09 -0.19 0.09 -0.00 0.02 -0.01 -0.12 0.38 -0.14 -0.03 0.14 -0.05 -0.02 0.10 -0.19 0.02 -0.12 0.05 -0.07 0.02 -0.01 -0.02 -0.01 -0.02 0.04 -0.03 0.10 -0.07 0.15 -0.06 -0.07 -0.09 0.14 0.12 -0.04 0.02 0.02 0.09 -0.18 -0.04 0.04 -0.12 0.05 -0.09 0.24 0.01 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 0.03 0.02 0.00 0.01 0.04 0.04 0.04 -0.00 -0.05 0.07 0.17 0.05 -0.02 -0.05 0.06 -0.03 -0.12 -0.04 0.05 0.08 -0.18 0.07 0.20 0.12 -0.06 -0.09 -0.02 0.01 0.10 0.07 -0.08 -0.11 0.12 -0.34 0.00 0.00 0.01 0.02 -0.04 -0.08 -0.03 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.03 0.03 -0.01 -0.00 0.01 -0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.01 0.04 0.05 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.04 -0.09 0.03 -0.21 -0.05 -0.05 -0.01 0.01 -0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.33 0.07 0.10 0.02 -0.02 0.01 0.21 0.09 -0.05 -0.04 0.00 -0.00 -0.24 -0.07 -0.03 -0.26 -0.05 -0.08 0.13 0.00 0.10 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.02 -0.00 0.00 0.02 -0.02 0.01 -0.53 -0.08 -0.24 0.00 0.02 -0.01 -0.15 -0.16 0.24 0.04 -0.00 0.00 0.25 0.04 0.13 0.07 0.10 -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 0.00 0.00 -0.00 0.00 -0.01 0.04 -0.01 0.05 -0.06 0.02 0.01 0.04 -0.01 0.09 0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.16 -0.09 0.03 -0.03 -0.06 0.02 -0.01 -0.01 0.00 0.04 -0.07 0.02 -0.05 0.16 -0.06 -0.01 0.00 -0.01 0.15 0.21 -0.08 -0.29 -0.19 0.07 0.01 0.00 0.00 0.03 0.01 0.01 -0.08 -0.16 0.06 0.02 0.01 -0.00 0.31 0.10 -0.03 -0.02 -0.01 -0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.03 0.01 -0.00 -0.00 -0.01 -0.21 -0.23 0.09 0.05 0.41 -0.16 -0.04 0.00 -0.02 -0.24 0.13 -0.06 -0.01 -0.02 0.03 -0.36 0.17 -0.08 0.03 0.01 0.02 0.01 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.20 -0.06 0.21 -0.22 0.08 -0.06 -0.03 0.01 -0.03 -0.16 0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.11 0.15 -0.05 -0.03 -0.14 0.05 0.02 -0.01 0.00 0.06 -0.31 0.10 -0.27 0.53 -0.19 -0.06 -0.00 -0.02 -0.08 -0.13 0.05 0.08 0.12 -0.05 -0.01 0.00 -0.01 0.07 0.01 0.02 0.00 0.10 -0.04 0.06 0.03 -0.02 -0.06 -0.06 0.02 -0.04 -0.02 0.00 -0.06 -0.01 -0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.13 0.03 -0.02 -0.04 0.08 -0.02 0.13 0.14 -0.05 -0.14 -0.20 0.07 -0.09 0.01 -0.03 0.10 -0.08 0.03 -0.04 -0.05 0.07 0.03 -0.07 0.03 0.06 0.01 0.04 0.02 0.02 -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 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.06 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 -0.20 -0.38 0.30 0.53 0.48 0.46 -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 -0.01 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.07 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.31 0.60 -0.51 0.32 0.29 0.29 -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 -0.01 -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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -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 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.02 0.02 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 0.54 0.31 0.78 0.01 -0.00 -0.00 -0.04 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 -0.00 -0.00 -0.08 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 0.92 -0.09 0.11 0.17 -0.16 -0.26 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.04 -0.07 -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 -0.01 0.01 -0.00 -0.00 0.00 -0.22 0.04 -0.25 -0.00 -0.00 0.00 -0.23 -0.41 0.75 0.29 0.12 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 0.00 -0.00 -0.00 0.00 0.00 0.04 -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 -0.04 -0.02 -0.06 0.35 -0.04 0.04 -0.46 0.41 0.69 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -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 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -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 0.47 -0.07 0.53 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.65 0.26 -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 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.03 0.01 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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 0.05 -0.02 -0.03 0.02 -0.01 0.00 0.00 -0.00 0.88 0.35 -0.13 -0.00 0.00 -0.00 -0.03 -0.25 0.10 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 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 0.04 -0.00 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.04 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 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 0.00 -0.00 -0.41 0.06 -0.46 -0.00 -0.00 0.00 0.12 0.21 -0.38 0.58 0.23 -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 0.02 0.04 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.25 -0.46 0.84 0.00 0.00 -0.00 -0.03 0.00 -0.03 -0.00 -0.00 0.00 0.01 0.02 -0.04 0.04 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.08 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 -0.03 0.02 -0.01 0.15 -0.09 0.04 -0.00 -0.00 0.00 0.25 0.09 -0.03 0.00 -0.00 0.00 0.08 0.87 -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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.05 -0.04 0.01 0.83 -0.48 0.20 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.17 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 0.00 0.00 0.00 -0.07 0.05 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 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 0.02 0.02 0.02 0.79 -0.55 0.22 -0.05 0.03 -0.01 -0.00 -0.00 0.00 0.09 0.04 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 18.99840 18.99840 18.99840 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 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 398.09906 0.99995 0.00345 -0.0092 -0.00365 0.99975 -0.02183 0.00912 0.02187 0.99972 asymmetric 1 0.01349 0.00417 0.00371 0.28105 0.08681 0.07731 795029.0 26.23 35.18 35.60 51.13 60.59 71.33 104.50 132.43 149.76 176.29 190.68 250.90 282.58 299.22 321.15 367.20 396.55 451.24 470.80 480.61 498.01 541.44 564.10 590.70 600.55 608.75 626.83 655.36 664.75 675.12 754.09 778.28 798.64 809.19 824.74 912.62 923.58 937.39 949.52 986.80 993.18 1016.41 1027.88 1035.19 1066.37 1072.99 1101.57 1104.58 1127.49 1168.41 1192.81 1225.05 1249.47 1252.84 1311.51 1340.08 1354.35 1370.59 1427.71 1440.04 1447.89 1454.66 1460.00 1471.34 1493.53 1497.55 1529.70 1538.94 1544.73 1561.80 1570.45 1589.84 1624.52 1630.85 1675.42 1718.09 1731.96 1739.25 1742.06 1771.08 1809.07 1838.95 1866.95 1875.13 1897.93 1930.37 1937.12 1950.34 1972.66 1995.63 2013.63 2052.37 2091.40 2094.03 2104.37 2114.97 2125.49 2187.90 2208.77 2282.37 2309.41 2330.82 2336.46 2346.32 2363.19 2393.71 2447.88 4440.45 4505.62 4538.62 4567.71 4572.26 4575.86 4600.85 4604.58 4608.66 4615.66 4635.11 4677.78 4693.07 0.302811 0.325565 0.326509 0.247201 -1439.126900 -1439.104146 -1439.103201 -1439.182510 204.295 88.307 166.919 0.000 0.000 0.000 0.889 2.981 43.836 0.889 2.981 36.386 202.518 82.345 86.696 1 0.593 1.986 6.818 2 0.593 1.985 6.235 3 0.593 1.985 6.212 4 0.594 1.982 5.493 5 0.595 1.980 5.157 6 0.595 1.978 4.834 7 0.599 1.967 4.081 8 0.602 1.955 3.616 9 0.605 1.946 3.376 10 0.610 1.930 3.060 11 0.613 1.921 2.909 12 0.627 1.874 2.388 13 0.636 1.845 2.167 14 0.641 1.828 2.061 15 0.649 1.806 1.933 16 0.666 1.754 1.694 17 0.677 1.718 1.561 18 0.701 1.648 1.343 19 0.711 1.621 1.274 20 0.716 1.608 1.240 21 0.724 1.583 1.184 22 0.747 1.521 1.054 23 0.760 1.487 0.992 24 0.775 1.447 0.925 25 0.780 1.432 0.901 26 0.785 1.420 0.881 27 0.796 1.392 0.840 28 0.814 1.349 0.779 29 0.820 1.334 0.760 30 0.826 1.318 0.740 31 0.879 1.197 0.600 32 0.896 1.160 0.563 33 0.911 1.129 0.534 34 0.918 1.113 0.519 35 0.929 1.089 0.498 0.378941e+26 25.578571 58.896837 0.607406e+10 9.783479 22.527293 0.100000e+01 0.000000 0.000000 0.312206e+09 8.494441 19.559172 0.199826e+08 7.300652 16.810372 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.1811 6.9411 3.6921 14.4979 -172.1372 -159.4481 -164.4450 35.7363 -0.8425 -8.5369 -6.7938 5.8953 0.8985 35.7363 -0.8425 -8.5369 41.2437 115.5798 7.9712 36.7803 77.3341 105.5178 -19.5834 1.3299 -27.9149 -1.8675 -13763.8395 -3028.6119 -1467.6223 731.7817 12.4638 383.5488 -115.6093 122.9604 -50.7191 -2577.6615 -2254.0765 -818.2282 -133.7777 -25.9354 22.6067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.4297109 6.155E-9 4.413E-6 0.3028106 0.3255653 -1439.1041457 -1439.1032015 -1439.1825098 -8.2921126,9.9949852,-1.7028725,25.1206401,-6.7370397,2.6386261 C01 [X(C20H13F3N4O2)] -4.553063 -2.446246 2.4125313 -0.5756126 -0.0510584 -0.1670537 0.0009435 -0.4433984 -0.3016953 -0.1225813 -0.2234465 -1.1286793 -0.940995 -0.3712182 0.3118368 -0.3477965 -0.742418 0.1270601 0.3100076 0.1636303 -0.5329941 -0.8857886 0.4297648 0.0800911 0.5559468 -0.9009113 0.0107882 0.035819 0.0961562 -0.5345409 -0.975863 0.0455202 -0.0098692 0.2362717 -2.6830333 -0.1108174 0.0308688 -0.0713509 -0.4907455 -1.6262784 1.0586165 0.0647108 0.687383 -1.8573311 -0.0803561 0.0987326 -0.1291007 -0.4949795 -1.3316328 -0.6252839 -0.0593855 -0.4131443 -2.1491507 0.0483111 0.0459933 -0.0473905 -0.3443964 -1.0498676 0.3625941 0.0463024 -0.3802558 -0.4944628 0.0176888 -0.0175606 -0.1061362 -0.0656548 -0.7421425 0.086184 0.0305907 0.0807906 -0.3864962 0.0740047 -0.2201714 0.1391506 -0.8147879 -0.7563295 0.103786 -0.2211458 0.06204 -0.3857801 0.0990673 -0.0079689 0.1029582 -0.7574827 0.1784891 0.5610653 0.0234514 0.1441202 2.155 -0.0134662 0.0466897 0.1237264 0.3341156 -0.7288226 0.5160913 0.0319101 0.6103603 -1.5564221 -0.0978024 0.0969976 -0.1346794 -0.2726445 0.5875273 -0.481867 0.0126171 -0.5749 0.5108447 -0.2179556 -0.088337 0.0112699 0.2604764 2.1171726 -0.0662662 -0.0530364 -0.1349439 3.2089949 0.111224 -0.2496128 0.0144896 0.3347611 2.2404907 -0.8586781 -0.0884135 -0.7640145 2.5252751 0.1057743 -0.0282495 0.2214519 0.2991284 0.6667549 0.4035543 -0.0058985 0.3446684 0.0818924 -0.027412 -0.103925 -0.0816356 -0.0183847 -0.1272103 -0.7083238 -0.0040639 -0.0290078 -0.8544858 -0.0196997 0.0015454 0.0015531 -0.2206507 0.274723 -0.1636585 -0.0287478 0.5783108 0.1491182 -0.0182765 0.0335669 0.0293324 0.0310764 -0.4193443 0.0670902 0.463679 0.0434251 -0.0278208 0.0253813 0.5450515 -0.1046426 -0.1109061 -0.2259162 -0.1463141 -0.09709 0.0379266 -0.0342542 0.0126441 0.0654831 0.059706 -0.0135964 0.3293394 -0.2959415 -0.0442276 -0.1751901 0.6492351 0.0522291 -0.0377318 0.0932097 -0.0271691 -0.0466605 -0.0938853 -0.075473 -0.1220996 -0.0709774 0.0953452 -0.0455874 0.0711886 0.0032499 -0.5970786 0.4022129 0.045539 -0.1043403 -0.0378599 0.0345432 0.0330451 -0.0163782 -0.1728283 -0.2307995 0.0536086 0.1346614 0.1286543 -0.0958882 0.045278 0.2262781 -0.0035943 -0.3803377 -0.1233975 0.0693972 0.0221986 0.0295053 -0.0464122 0.132569 0.0714296 0.1604904 -0.0336969 -0.1360231 -0.0199482 0.0018319 -0.0870219 -0.1081523 0.0797856 -0.1185566 0.0278642 -0.0160278 0.6547116 -0.0581874 -0.2873584 -0.0724623 0.0600629 -0.018476 0.0916717 -0.0344183 0.4550995 0.5018133 -0.0748278 0.117685 -0.0062751 0.0897482 -0.1026626 -0.3177181 -0.0655604 0.5120825 2.473332 -0.0730749 -0.3450515 -0.2609812 2.0532029 0.149622 -0.4127456 -0.0110387 2.3562133 0.6451533 -0.0591176 0.0516516 -0.0715546 0.1670657 -0.1044676 0.0464904 -0.1050228 0.6811491 0.1426857 0.0106551 -0.1044236 0.1271169 0.0385507 0.0463514 -0.0926969 0.0304968 0.0647265 -0.0598646 0.0652882 0.0569196 0.0126515 0.0628465 0.1310949 0.0094074 0.0575745 0.0139203 0.069702 0.0421593 0.0014107 0.0537981 0.0940804 -0.046706 0.0086999 -0.0231698 0.1948737 0.2234043 0.035734 0.0023842 0.006503 0.1765319 0.0000808 -0.0061855 -0.0009274 0.1791346 0.1353239 -0.0221873 -0.0164582 -0.0527383 0.0810893 -0.0851003 -0.0192393 -0.0691029 0.0796192 0.0161299 -0.0598428 0.0071255 -0.0506794 0.1164212 0.0001876 0.0018813 -0.0034353 0.1624048 0.0544607 0.0174121 0.1080733 0.0290908 0.1449914 -0.0512292 0.0878011 -0.0385097 0.0436072 0.1169844 0.0035566 0.0040011 -0.003731 0.001106 -0.0149447 0.004229 -0.0213012 0.1878465 0.0827556 -0.0658482 -0.0163226 -0.0700836 0.0351929 -0.123134 -0.0287003 -0.1289281 0.0408599 -0.0080508 -0.0795611 0.0209975 -0.0745725 0.1274464 -0.0236245 0.0308044 -0.0154104 0.1446894 0.0911269 -0.0105915 0.072943 -0.0121755 0.1134944 0.0344074 0.0445468 0.027499 -0.0545224 -0.047946 0.0258497 -0.0113766 0.0168222 0.1179624 -0.0070972 0.0296946 -0.0332393 0.1283034 0.0335432 0.0255414 -0.0772163 0.0216389 0.1151011 0.0314851 -0.079167 0.0366711 -0.0223121 459.5695212|38.4909169|404.654209|-14.8552437|17.7895831|279.9098888 0.000002420 0.000006836 0.000000626 0.000000958 0.000012408 -0.000003276 0.000006354 0.000000139 0.000000185 -0.000000952 0.000002633 0.000000018 0.000007301 0.000001458 -0.000000813 0.000001537 -0.000004877 0.000003033 0.000007636 -0.000000960 0.000002197 -0.000003178 -0.000007156 0.000000700 -0.000005058 -0.000002886 0.000000511 0.000001020 -0.000000674 -0.000000710 -0.000005693 0.000002004 -0.000003569 -0.000003059 -0.000001203 0.000005923 0.000001388 -0.000006491 -0.000001451 -0.000003845 0.000005676 0.000003609 0.000003830 0.000006953 0.000001282 0.000003041 -0.000004521 -0.000001164 0.000002772 -0.000002227 0.000001329 -0.000001919 -0.000001910 -0.000001050 -0.000001683 0.000000545 -0.000001407 0.000005903 -0.000004863 0.000001313 -0.000003545 0.000004453 -0.000001865 0.000004646 -0.000000375 0.000000760 -0.000000957 0.000007120 -0.000007240 -0.000001355 0.000005103 -0.000002359 -0.000002094 0.000007084 0.000001125 0.000001882 -0.000004527 0.000005389 -0.000001358 -0.000003182 0.000004223 -0.000013589 0.000012732 -0.000003605 -0.000005225 -0.000014910 -0.000002751 -0.000003803 -0.000002045 -0.000000266 0.000000908 -0.000006787 0.000000135 0.000003093 -0.000005586 -0.000000747 0.000005603 0.000001309 0.000000069 0.000000310 0.000006245 -0.000000398 0.000005594 -0.000005713 0.000001178 -0.000001498 0.000002440 -0.000001518 0.000007083 -0.000002383 0.000002235 -0.000003106 0.000006291 -0.000002109 -0.000003855 0.000007968 -0.000003744 -0.000001768 -0.000008990 0.000001504 -0.000001781 -0.000003121 0.000000727 -0.000003961 -0.000004005 0.000001971 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3507,-.0499,-2.574;5.8551,1.2937,-1.7597;5.6961,-.7405,-1.0156;-.6519,1.9725,.9527;1.3297,-2.3007,.593;-1.926,.0766,1.0437;-.9651,-2.049,.7606;-6.0601,1.5752,-.9795;-4.0921,1.5938,-2.3213;-2.0785,-1.2692,.9235;.4903,-.0896,.7774;-3.1058,.9303,1.2737;-.6603,.7367,.9248;.4135,-1.4849,.702;1.8258,.5515,.6953;-3.3403,-1.9001,.9542;-1.0693,-3.4098,.6442;-3.9235,1.1864,.031;2.7323,.1846,-.3063;-3.4366,-3.2664,.8349;2.2164,1.5307,1.6205;-2.277,-4.0426,.6787;3.9878,.7859,-.3744;3.4734,2.1251,1.5488;4.3721,1.7562,.5516;-5.309,1.3145,.096;-3.3569,1.3376,-1.2335;4.9583,.3336,-1.4236;-5.4099,1.7033,-2.1382;-2.7209,1.8742,1.655;-3.7196,.4908,2.0601;-4.2346,-1.3087,1.0618;-.1256,-3.9189,.5244;2.4554,-.5667,-1.0338;-4.4125,-3.736,.8586;1.5294,1.8267,2.4031;-2.3194,-5.1187,.5817;3.7554,2.8784,2.2755;5.3511,2.2153,.4935;-5.8312,1.2015,1.0425;-2.2855,1.2477,-1.3821;-6.0107,1.9139,-3.0167; Gaussian 16 7-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3507,-.0499,-2.574;5.8551,1.2937,-1.7597;5.6961,-.7405,-1.0156;-.6519,1.9725,.9527;1.3297,-2.3007,.593;-1.926,.0766,1.0437;-.9651,-2.049,.7606;-6.0601,1.5752,-.9795;-4.0921,1.5938,-2.3213;-2.0785,-1.2692,.9235;.4903,-.0896,.7774;-3.1058,.9303,1.2737;-.6603,.7367,.9248;.4135,-1.4849,.702;1.8258,.5515,.6953;-3.3403,-1.9001,.9542;-1.0693,-3.4098,.6442;-3.9235,1.1864,.031;2.7323,.1846,-.3063;-3.4366,-3.2664,.8349;2.2164,1.5307,1.6205;-2.277,-4.0426,.6787;3.9878,.7859,-.3744;3.4734,2.1251,1.5488;4.3721,1.7562,.5516;-5.309,1.3145,.096;-3.3569,1.3376,-1.2335;4.9583,.3336,-1.4236;-5.4099,1.7033,-2.1382;-2.7209,1.8742,1.655;-3.7196,.4908,2.0601;-4.2346,-1.3087,1.0618;-.1256,-3.9189,.5244;2.4554,-.5667,-1.0338;-4.4125,-3.736,.8586;1.5294,1.8267,2.4031;-2.3194,-5.1187,.5817;3.7554,2.8784,2.2755;5.3511,2.2153,.4935;-5.8312,1.2015,1.0425;-2.2855,1.2477,-1.3821;-6.0107,1.9139,-3.0167; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Triflumezopyrim CONF3 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 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2652.6460507709 42 42 42 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 -0.0457391119 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.175303 0.000000 2.171630 2.171875 0.000000 6.446187 7.082306 7.178553 0.000000 4.921616 6.239734 4.907877 4.723957 0.000000 7.245707 8.359786 7.937549 2.286012 4.056351 0.000000 6.585859 8.002581 7.017053 4.038209 2.314661 2.349798 0.000000 10.656773 11.944039 11.982157 5.756724 8.491432 4.840495 6.490115 0.000000 8.605030 9.967643 10.147130 4.764266 7.284025 4.279964 5.704967 2.381923 0.000000 7.419844 8.758494 8.030247 3.541838 3.576203 1.359758 1.369047 5.250257 4.772921 0.000000 5.112376 6.093624 5.544316 2.363772 2.372218 2.436540 2.440815 6.983233 5.782279 2.830459 0.000000 8.447766 9.467416 9.246966 2.685309 5.529579 1.474346 3.704317 3.771043 3.786499 2.452700 3.770710 0.000000 6.162003 7.068755 6.808173 1.236059 3.646371 1.432452 2.807180 5.786847 4.801048 2.456692 1.424199 2.477867 0.000000 5.319068 6.587221 5.604472 3.626411 1.231619 2.833374 1.490739 7.355183 6.238547 2.511136 1.399366 4.306422 2.477518 0.000000 4.174375 4.776356 4.424477 2.867798 2.896799 3.797708 3.815233 8.126506 6.723747 4.314022 1.483711 4.979824 2.503493 2.478160 0.000000 8.661537 10.105510 9.321005 4.714285 4.701013 2.432240 2.387668 4.818196 4.847928 1.411026 4.240546 2.858046 3.759847 3.785085 5.724134 0.000000 7.142950 8.709153 7.459951 5.407214 2.643488 3.612251 1.369725 7.238406 6.554985 2.382979 3.670626 4.835270 4.176095 2.430528 4.906726 2.744512 0.000000 8.762231 9.941850 9.866410 3.488741 6.330248 2.499531 4.444349 2.395216 2.393270 3.198542 4.654789 1.509544 3.413232 5.137667 5.822311 3.274026 5.444936 0.000000 2.795794 3.618617 3.184828 4.029186 2.992114 4.851165 4.449519 8.927080 7.253898 5.173996 2.505283 6.093936 3.651050 3.029949 1.399906 6.543028 5.317458 6.739248 0.000000 9.088845 10.670597 9.654533 5.934099 4.869122 3.674357 2.755996 5.797930 5.832061 2.416753 5.051231 4.232474 4.872447 4.244343 6.502910 1.374790 2.379244 4.550859 7.160055 0.000000 4.964631 4.972136 4.920953 2.977972 4.064656 4.427916 4.865787 8.675406 7.439109 5.174158 2.513141 5.367203 3.064259 3.631489 1.402638 6.564405 6.013119 6.351728 2.406436 7.455546 0.000000 8.393303 10.027632 8.794593 6.236762 4.006240 4.150232 2.387935 6.972917 6.638088 2.791254 4.826346 5.076494 5.051403 3.712344 6.159461 2.407622 1.363876 5.520235 6.628169 1.404128 7.220778 0.000000 2.380860 2.379868 2.378959 4.969483 4.186679 6.122642 5.818605 10.096962 8.350356 6.535164 3.784960 7.283971 4.826480 4.369259 2.423544 7.917100 6.649477 7.931821 1.393715 8.544248 2.769890 7.979411 0.000000 4.743191 4.160523 4.441663 4.170874 5.009600 5.796897 6.143638 9.878307 8.514512 6.537251 3.794571 6.692424 4.404956 4.807429 2.432905 7.936085 7.217265 7.609143 2.784989 8.793422 1.392239 8.477272 2.399336 0.000000 3.610021 2.784881 3.231541 5.044568 5.071071 6.536690 6.558093 10.545457 8.939977 7.134528 4.304221 7.557909 5.148095 5.118307 2.820536 8.544638 7.503622 8.331436 2.427931 9.288745 2.416639 8.823386 1.395253 1.392141 0.000000 10.114360 11.317356 11.250426 4.780776 7.575579 3.725016 5.533931 1.337473 2.720740 4.218596 6.005640 2.527608 4.757284 6.399292 7.200489 3.866083 6.371393 1.392920 8.130280 5.003648 7.681360 6.183169 9.323704 8.938558 9.701864 0.000000 7.945322 9.227127 9.291008 3.535492 6.207855 2.970465 4.600666 2.725485 1.337754 3.616993 4.569618 2.552501 3.505899 5.091975 5.585568 3.907638 5.594328 1.393889 6.266344 5.047902 6.264551 5.811156 7.415285 7.417106 7.943457 2.362021 0.000000 1.356435 1.356079 1.365525 6.309264 4.916622 7.317588 6.747942 11.097010 9.181767 7.589158 4.998702 8.524167 6.102954 5.336691 3.788137 8.916853 7.390620 9.040476 2.495113 9.409292 4.268191 8.713259 1.499057 3.774822 2.503753 10.425431 8.377736 0.000000 9.926348 11.278848 11.427013 5.680257 8.301454 4.990904 6.499167 1.334815 1.334927 5.413727 6.821127 4.189025 5.733749 7.221034 7.855654 5.179927 7.261293 2.679915 8.482797 6.118109 8.504067 7.125014 9.605696 9.627281 10.145212 2.270075 2.273147 10.482696 0.000000 8.461291 9.249057 9.209486 2.187150 5.913079 2.058351 4.390211 4.263822 4.215464 3.290678 3.864991 1.088324 2.464352 4.692084 4.831431 3.888473 5.627580 2.134694 6.036449 5.254508 4.949366 6.013207 7.092897 6.200234 7.179224 3.072796 3.005985 8.415521 4.652810 0.000000 9.321822 10.339762 9.981558 3.582243 5.953146 2.102764 3.965640 3.986634 4.533489 2.661289 4.439034 1.090091 3.272423 4.778078 5.711173 2.661469 4.923739 2.154733 6.878999 3.961990 6.042422 4.953901 8.088116 7.393971 8.327754 2.657535 3.420048 9.352366 4.685457 1.753651 0.000000 9.408020 10.795212 10.161603 4.859429 5.671479 2.692465 3.365782 3.976954 4.459854 2.160896 4.887917 2.516402 4.120526 4.665370 6.350073 1.077626 3.822067 2.717490 7.255334 2.126222 7.070403 3.384290 8.605710 8.452294 9.150359 2.994703 3.611349 9.663575 4.549010 3.574084 2.121348 0.000000 6.678833 8.255796 6.809309 5.930314 2.177483 4.413046 2.063271 8.225870 7.363532 3.315714 3.886748 5.740869 4.703328 2.499379 4.880762 3.820202 1.078921 6.382122 5.069204 3.388864 6.031992 2.160417 6.313750 7.108589 7.241327 7.378330 6.415783 6.908373 8.162266 6.447742 5.892385 4.897528 0.000000 2.496283 3.942887 3.245440 4.477594 2.630651 4.891455 4.137256 8.780888 7.013975 4.988094 2.714748 6.204237 3.904181 2.832880 2.153309 6.270557 4.829304 6.700582 1.081831 6.745011 3.391420 6.116361 2.147695 3.866762 3.403405 8.068562 6.119539 2.688354 8.260495 6.323088 6.987196 7.049710 4.508543 0.000000 10.107625 11.729395 10.708435 6.836526 5.924869 4.555586 3.839312 5.856845 6.214660 3.396604 6.110667 4.863568 5.838622 5.327565 7.571403 2.128222 3.365938 5.015390 8.232682 1.083359 8.500696 2.164929 9.619435 9.849677 10.364733 5.185865 5.588677 10.468216 6.289855 5.913558 4.448550 2.442291 4.303787 7.797059 0.000000 6.021094 6.027054 5.969944 2.623498 4.511292 4.104886 4.893008 8.312945 7.346846 4.979042 2.719378 4.854264 2.857942 3.886578 2.151887 6.300960 6.104746 5.980914 3.388935 7.284171 1.082662 7.204938 3.852532 2.144308 3.393222 7.235235 6.110631 5.350766 8.294140 4.315850 5.427136 6.697297 6.267446 4.289360 8.284662 0.000000 8.952112 10.650034 9.271867 7.294011 4.610528 5.230616 3.359910 7.825550 7.525181 3.872126 5.764011 6.139026 6.095612 4.548387 7.024683 3.397073 2.118226 6.529220 7.377857 2.177940 8.115833 1.081272 8.692432 9.325398 9.593742 7.110578 6.786421 9.312020 7.968029 7.086145 5.967629 4.291253 2.501022 6.791797 2.523867 8.146711 0.000000 5.696258 4.816936 5.262541 4.689832 5.961339 6.453300 6.989809 10.422893 9.185036 7.284583 4.659878 7.202406 5.090087 5.716827 3.410978 8.656132 8.091986 8.177216 3.869011 9.568573 2.147959 9.318797 3.384486 1.084045 2.147411 9.453016 8.079087 4.648227 10.240348 6.582982 7.849990 9.101952 8.020737 4.950800 10.605332 2.465266 10.184546 0.000000 3.942326 2.486014 3.336699 6.025390 6.047792 7.604752 7.625632 11.523615 9.873392 8.217426 5.387108 8.589461 6.205522 6.173694 3.903428 9.627508 8.537340 9.342972 3.409056 10.362827 3.400731 9.868322 2.157585 2.155829 1.082899 10.705473 8.920836 2.714812 11.089949 8.162229 9.365106 10.228768 8.223414 4.296224 11.440285 4.289899 10.612793 2.482219 0.000000 10.877276 12.017937 11.869538 5.237147 7.984084 4.064010 5.858645 2.068952 3.807029 4.494548 6.457403 2.748593 5.193101 6.806504 7.692361 3.979022 6.640625 2.159290 8.728499 5.073359 8.075064 6.345491 9.929383 9.363975 10.230105 1.086839 3.364671 11.101715 3.247500 3.240630 2.449396 2.974959 7.683757 8.723813 5.140557 7.511325 7.245001 9.809940 11.241544 0.000000 6.866130 8.149570 8.233748 2.940355 5.437139 2.717673 4.147671 3.810033 2.065344 3.419640 3.762626 2.797703 2.867896 4.369825 4.658737 4.059565 5.222793 2.164164 5.240835 5.159166 5.418846 5.677559 6.370522 6.521130 6.951397 3.366124 1.085305 7.301433 3.246670 3.131470 3.805054 4.038178 5.915594 5.088229 5.863681 5.405280 6.662518 7.247790 7.922899 4.295631 0.000000 10.555127 11.948371 12.169664 6.669129 9.201888 6.045530 7.445180 2.065759 2.065668 6.412485 7.789259 5.273904 6.749012 8.164000 8.777624 6.119367 8.133955 3.764848 9.315420 6.949550 9.451833 7.942077 10.403096 10.527892 10.980009 3.246672 3.248823 11.196215 1.084934 5.713991 5.748814 5.493056 9.010846 9.042151 7.035196 9.286308 8.719642 11.149673 11.895508 4.125164 4.122208 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5662,-.3764,-2.325;-6.0881,-1.3448,-1.1092;-5.7891,.802,-.9716;.5161,-1.6485,1.4309;-1.2701,2.4719,-.0346;1.8847,.1149,.9378;1.0153,2.134,.1078;5.8238,-2.1411,-.743;3.787,-2.4086,-1.9487;2.0963,1.3622,.4395;-.5314,.351,.7292;3.032,-.7133,1.3519;.5835,-.4721,1.0576;-.3905,1.6628,.263;-1.8993,-.2032,.8818;3.3873,1.897,.2434;1.1796,3.3998,-.3891;3.7672,-1.3547,.2;-2.84,-.0729,-.1468;3.5439,3.1676,-.2575;-2.2864,-.8608,2.0586;2.417,3.9408,-.58;-4.1253,-.59,.005;-3.573,-1.3722,2.2049;-4.5056,-1.2392,1.1799;5.1462,-1.5458,.2447;3.1256,-1.8152,-.9486;-5.1282,-.387,-1.0905;5.1059,-2.5449,-1.7934;2.6226,-1.4884,1.9969;3.7086,-.112,1.9593;4.2561,1.304,.4776;.257,3.9135,-.6101;-2.5666,.4283,-1.0657;4.5415,3.5636,-.4041;-1.573,-.9703,2.8656;2.5067,4.9429,-.9761;-3.8516,-1.8752,3.1239;-5.5077,-1.6345,1.2906;5.7241,-1.2074,1.1006;2.0535,-1.7035,-1.0749;5.6468,-3.028,-2.6003; 0.2810497 0.0868134 0.0773148 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= 716 RedAO= T EigKep= 1.30D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.08D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42971091012 -1439.42971091009 0.000000000031 -1439.42971091024 -0.000000000155 -1439.42971091 3 1.433916956747e+03 -8.673123914029e+03 3.147176096004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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. PT994.900S Tue Nov 7 20:44:50 2023 -24.71776 -24.71730 -24.71278 -19.10569 -19.10184 -14.42501 -14.39448 -14.33213 -14.33163 -10.43273 -10.30931 -10.29482 -10.29330 -10.24740 -10.24721 -10.23259 -10.23188 -10.23169 -10.22049 -10.21242 -10.20991 -10.20436 -10.20283 -10.19766 -10.18762 -10.18747 -10.18514 -10.18183 -10.18097 -1.32023 -1.23481 -1.22925 -1.07884 -1.05572 -1.02237 -1.00129 -0.96669 -0.90316 -0.88044 -0.85994 -0.83315 -0.81370 -0.80005 -0.78400 -0.75539 -0.73153 -0.71003 -0.68827 -0.68060 -0.67208 -0.66001 -0.64656 -0.63509 -0.62466 -0.59934 -0.59594 -0.58292 -0.57776 -0.55190 -0.54551 -0.54199 -0.53373 -0.50831 -0.50514 -0.50391 -0.49237 -0.48560 -0.48127 -0.47921 -0.46874 -0.46635 -0.46111 -0.45714 -0.44518 -0.44134 -0.44047 -0.43714 -0.43038 -0.42621 -0.42385 -0.41970 -0.41796 -0.41523 -0.41135 -0.40904 -0.40152 -0.39214 -0.37901 -0.36421 -0.35888 -0.34836 -0.33163 -0.33005 -0.31812 -0.30128 -0.29044 -0.28271 -0.27565 -0.27016 -0.26781 -0.26261 -0.22234 -0.08637 -0.05896 -0.04813 -0.04379 -0.03444 -0.02381 -0.01155 -0.00159 0.01068 0.01489 0.01911 0.02334 0.03023 0.03138 0.03584 0.04166 0.04507 0.04707 0.04886 0.05210 0.05670 0.05877 0.06259 0.06590 0.06760 0.07111 0.07536 0.07793 0.08348 0.08698 0.08769 0.09253 0.09915 0.10078 0.10332 0.10649 0.10768 0.11032 0.11327 0.11637 0.11817 0.12364 0.12499 0.12862 0.13270 0.13427 0.13675 0.13932 0.14163 0.14436 0.14618 0.14803 0.15117 0.15275 0.15970 0.16248 0.16345 0.16512 0.16619 0.17055 0.17164 0.17542 0.17603 0.17781 0.18328 0.18542 0.18890 0.19247 0.19410 0.19515 0.19935 0.19999 0.20264 0.20420 0.20616 0.21014 0.21140 0.21636 0.21691 0.21762 0.22102 0.22387 0.22600 0.22729 0.23061 0.23157 0.23532 0.23787 0.23908 0.24025 0.24221 0.24545 0.24638 0.25284 0.25487 0.25771 0.25957 0.26176 0.26374 0.26458 0.26620 0.26899 0.27080 0.27374 0.27879 0.27959 0.28108 0.28292 0.28729 0.28864 0.29312 0.29477 0.29955 0.30073 0.30565 0.30605 0.30886 0.31289 0.31670 0.31989 0.32624 0.32861 0.33476 0.33575 0.33952 0.34149 0.34419 0.34557 0.34655 0.35142 0.35246 0.35917 0.36135 0.36534 0.36734 0.37139 0.37361 0.37700 0.38005 0.38515 0.39118 0.39642 0.39667 0.39880 0.40405 0.40957 0.41331 0.41562 0.42265 0.42584 0.43884 0.44116 0.44654 0.45404 0.46382 0.46892 0.47703 0.48510 0.48797 0.49195 0.49410 0.50603 0.51198 0.51960 0.52306 0.52625 0.53534 0.53750 0.54084 0.54775 0.55169 0.56130 0.56902 0.57159 0.57829 0.58074 0.58659 0.59596 0.59965 0.60541 0.60628 0.61131 0.61729 0.62427 0.62993 0.63271 0.63524 0.64019 0.64712 0.65100 0.65384 0.65648 0.66095 0.66696 0.66932 0.67269 0.68394 0.68998 0.69508 0.69797 0.70185 0.70822 0.70964 0.71307 0.71973 0.72257 0.72679 0.72750 0.73592 0.74039 0.74301 0.75107 0.75426 0.75774 0.76211 0.76545 0.77071 0.77725 0.78087 0.78416 0.79154 0.79750 0.80264 0.81120 0.81701 0.82277 0.82932 0.83784 0.84993 0.85295 0.85570 0.86404 0.86688 0.87677 0.88221 0.88298 0.89326 0.89788 0.90059 0.90949 0.91953 0.92676 0.93309 0.93893 0.94648 0.94766 0.95017 0.95301 0.96089 0.96480 0.96802 0.97634 0.99237 0.99342 0.99916 1.00878 1.01798 1.02164 1.03756 1.04293 1.04865 1.05179 1.05973 1.06336 1.06870 1.07572 1.08432 1.09071 1.09311 1.09687 1.09968 1.10771 1.11033 1.12918 1.13508 1.14463 1.15072 1.15760 1.15979 1.17122 1.17447 1.18392 1.20592 1.21205 1.23048 1.23263 1.25438 1.25716 1.27215 1.28313 1.28794 1.30227 1.31643 1.32429 1.33521 1.34576 1.36139 1.36238 1.37915 1.38491 1.39390 1.40314 1.40839 1.41145 1.42456 1.42672 1.44185 1.45245 1.45925 1.46521 1.47324 1.47774 1.48798 1.49313 1.49394 1.49730 1.51151 1.51915 1.52180 1.52400 1.53092 1.53500 1.54195 1.54911 1.55699 1.55816 1.56842 1.57309 1.57825 1.58450 1.58855 1.59148 1.60383 1.61071 1.61857 1.62047 1.63934 1.64466 1.65635 1.66013 1.67389 1.69151 1.69618 1.70349 1.71294 1.72013 1.72430 1.72699 1.73581 1.74636 1.75346 1.76816 1.77394 1.77685 1.78154 1.79050 1.79528 1.79606 1.80376 1.81680 1.82340 1.83312 1.84054 1.84465 1.85087 1.86935 1.87378 1.88159 1.89196 1.91219 1.92222 1.92533 1.92758 1.93539 1.93901 1.94817 1.95972 1.96386 1.97675 1.98416 1.99469 1.99776 2.00584 2.00814 2.01996 2.02516 2.03132 2.05358 2.05888 2.06426 2.07813 2.08759 2.09736 2.11168 2.11451 2.12134 2.12637 2.16272 2.16660 2.17453 2.18003 2.18970 2.19458 2.20640 2.22446 2.24309 2.24582 2.26454 2.28766 2.29765 2.31112 2.32041 2.33429 2.35838 2.36563 2.37075 2.39851 2.40464 2.41382 2.41760 2.43170 2.44505 2.44958 2.45335 2.47436 2.49061 2.49920 2.52169 2.52639 2.54865 2.57500 2.59781 2.61576 2.62758 2.63959 2.65410 2.67152 2.68125 2.68878 2.69585 2.70050 2.70780 2.72109 2.72533 2.73618 2.74523 2.75173 2.75699 2.76240 2.76658 2.77083 2.78184 2.79154 2.80394 2.81386 2.81416 2.81861 2.82430 2.82512 2.83384 2.83797 2.84489 2.85503 2.86745 2.87562 2.87860 2.88566 2.88823 2.89631 2.90190 2.90826 2.92152 2.92943 2.93763 2.94103 2.94419 2.95119 2.96015 2.96339 2.97558 2.98986 2.99416 3.00377 3.01155 3.03376 3.04393 3.04735 3.07009 3.10930 3.11439 3.20260 3.21383 3.23806 3.25696 3.28803 3.28917 3.32164 3.34920 3.35582 3.35852 3.38496 3.38608 3.41306 3.42250 3.44836 3.48264 3.49925 3.50542 3.52399 3.56127 3.57774 3.57925 3.60410 3.61074 3.62207 3.64191 3.66317 3.67372 3.68831 3.71613 3.73171 3.74775 3.75563 3.76204 3.76887 3.77836 3.78057 3.78534 3.79670 3.82396 3.86921 3.87764 3.91095 3.91264 3.92150 3.92958 3.94260 3.95865 3.96405 3.99803 4.02214 4.02916 4.04261 4.10340 4.11732 4.15892 4.16024 4.16825 4.17405 4.19819 4.27600 4.28876 4.37765 4.41747 4.42989 4.48632 4.70415 4.84926 4.89287 4.90361 4.91267 4.92652 4.95388 5.08174 5.11502 5.13999 5.26767 5.27202 5.31078 5.35237 5.80043 5.82224 6.32804 6.34624 6.36508 6.38794 6.39442 6.41946 6.46769 6.71970 6.72995 23.50549 23.63200 23.69162 23.76027 23.80577 23.87427 23.91331 23.93707 23.94254 23.94612 23.95455 23.97012 23.99031 24.03962 24.08077 24.08696 24.10097 24.10841 24.16234 24.18367 35.54979 35.60803 35.61857 35.64316 50.05369 50.07374 66.75526 66.76553 66.81709 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 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.134840 -0.142691 -0.097371 -0.382832 -0.404326 0.344092 0.110065 -0.158905 -0.160063 -0.142280 0.925922 -1.008138 -0.911158 -0.708908 1.527838 0.110646 0.392663 0.996305 -0.548768 -0.350734 -0.360797 -0.369047 -0.433427 -0.442989 -0.544095 -0.353520 -0.177514 0.916156 0.015664 0.253527 0.224312 0.201880 0.216578 0.173199 0.192292 0.162337 0.187276 0.163838 0.170771 0.172557 0.197625 0.176861 -0.00000 12.1811 6.9411 3.6921 14.4979 -172.1372 -159.4481 -164.4450 35.7363 -0.8425 -8.5369 -6.7938 5.8953 0.8985 35.7363 -0.8425 -8.5369 41.2437 115.5798 7.9712 36.7803 77.3341 105.5177 -19.5834 1.3299 -27.9149 -1.8675 -13763.8393 -3028.6119 -1467.6223 731.7817 12.4638 383.5488 -115.6093 122.9604 -50.7191 -2577.6615 -2254.0765 -818.2282 -133.7777 -25.9354 22.6067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-11-07T00:00:00.000 0 Wavefunction Triflumezopyrim CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4297109 RMSD=5.518e-10 Dipole=-4.5530632,-2.4462463,2.4125312 Quadrupole=-8.2921125,9.9949859,-1.7028734,25.1206392,-6.7370397,2.6386253 PG=C01 [X(C20H13F3N4O2)] 0 4.3506605682 -0.0499249293 -2.574026254 0 5.8551434236 1.2936874475 -1.7596682542 0 5.6961227323 -0.7405409402 -1.0155786161 0 -0.6518747163 1.9724549463 0.952720308 0 1.3297044883 -2.3006855853 0.593023866 0 -1.9259599682 0.0765984156 1.0437487881 0 -0.9651219047 -2.048999359 0.7605945348 0 -6.0600645709 1.5752434102 -0.9795247676 0 -4.0921357566 1.5938174625 -2.32133934 0 -2.0785294484 -1.2692146677 0.9235348913 0 0.4902698958 -0.0896300298 0.777420576 0 -3.1057978998 0.9302920214 1.2737192573 0 -0.6602611142 0.7367392267 0.924845941 0 0.4135020827 -1.4848508717 0.7019853123 0 1.8257976416 0.5514832387 0.6953440433 0 -3.3402660648 -1.9001450426 0.954224859 0 -1.0693174089 -3.4097858349 0.64418821 0 -3.9235335832 1.1863785738 0.0309595276 0 2.732299718 0.1845918802 -0.3063459244 0 -3.4365648163 -3.2663575238 0.83490189 0 2.2164313722 1.5306812049 1.6205312296 0 -2.2769983245 -4.0426156641 0.6786791139 0 3.9877908193 0.7858822744 -0.3744249486 0 3.4733646923 2.125071928 1.5487882614 0 4.3720708206 1.7561676263 0.5516453374 0 -5.3090198403 1.314521998 0.0960168469 0 -3.3568660215 1.3376128747 -1.2335331425 0 4.9583228738 0.333633558 -1.4235721172 0 -5.4099045596 1.7033122845 -2.1382401025 0 -2.7208806708 1.8741781477 1.6549898984 0 -3.7195821568 0.4907883484 2.0601053057 0 -4.2346384385 -1.3086976859 1.0617651867 0 -0.1256486188 -3.918917356 0.5244186868 0 2.4553915059 -0.5667326425 -1.0338014822 0 -4.4125387025 -3.7360155974 0.858633063 0 1.5293650859 1.8267105382 2.4031321923 0 -2.3193561251 -5.1186981702 0.5817181159 0 3.7553961611 2.8783911765 2.2755078119 0 5.3510784678 2.2153342606 0.4934965514 0 -5.8311864182 1.2014906713 1.0424759021 0 -2.2855473091 1.2477191525 -1.3821370992 0 -6.0107190971 1.9138749028 -3.0167424087 Gaussian 16 7-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3507,-.0499,-2.574;5.8551,1.2937,-1.7597;5.6961,-.7405,-1.0156;-.6519,1.9725,.9527;1.3297,-2.3007,.593;-1.926,.0766,1.0437;-.9651,-2.049,.7606;-6.0601,1.5752,-.9795;-4.0921,1.5938,-2.3213;-2.0785,-1.2692,.9235;.4903,-.0896,.7774;-3.1058,.9303,1.2737;-.6603,.7367,.9248;.4135,-1.4849,.702;1.8258,.5515,.6953;-3.3403,-1.9001,.9542;-1.0693,-3.4098,.6442;-3.9235,1.1864,.031;2.7323,.1846,-.3063;-3.4366,-3.2664,.8349;2.2164,1.5307,1.6205;-2.277,-4.0426,.6787;3.9878,.7859,-.3744;3.4734,2.1251,1.5488;4.3721,1.7562,.5516;-5.309,1.3145,.096;-3.3569,1.3376,-1.2335;4.9583,.3336,-1.4236;-5.4099,1.7033,-2.1382;-2.7209,1.8742,1.655;-3.7196,.4908,2.0601;-4.2346,-1.3087,1.0618;-.1256,-3.9189,.5244;2.4554,-.5667,-1.0338;-4.4125,-3.736,.8586;1.5294,1.8267,2.4031;-2.3194,-5.1187,.5817;3.7554,2.8784,2.2755;5.3511,2.2153,.4935;-5.8312,1.2015,1.0425;-2.2855,1.2477,-1.3821;-6.0107,1.9139,-3.0167; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Triflumezopyrim CONF3 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 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2652.6460507709 42 42 42 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 -0.0457391119 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.175303 0.000000 2.171630 2.171875 0.000000 6.446187 7.082306 7.178553 0.000000 4.921616 6.239734 4.907877 4.723957 0.000000 7.245707 8.359786 7.937549 2.286012 4.056351 0.000000 6.585859 8.002581 7.017053 4.038209 2.314661 2.349798 0.000000 10.656773 11.944039 11.982157 5.756724 8.491432 4.840495 6.490115 0.000000 8.605030 9.967643 10.147130 4.764266 7.284025 4.279964 5.704967 2.381923 0.000000 7.419844 8.758494 8.030247 3.541838 3.576203 1.359758 1.369047 5.250257 4.772921 0.000000 5.112376 6.093624 5.544316 2.363772 2.372218 2.436540 2.440815 6.983233 5.782279 2.830459 0.000000 8.447766 9.467416 9.246966 2.685309 5.529579 1.474346 3.704317 3.771043 3.786499 2.452700 3.770710 0.000000 6.162003 7.068755 6.808173 1.236059 3.646371 1.432452 2.807180 5.786847 4.801048 2.456692 1.424199 2.477867 0.000000 5.319068 6.587221 5.604472 3.626411 1.231619 2.833374 1.490739 7.355183 6.238547 2.511136 1.399366 4.306422 2.477518 0.000000 4.174375 4.776356 4.424477 2.867798 2.896799 3.797708 3.815233 8.126506 6.723747 4.314022 1.483711 4.979824 2.503493 2.478160 0.000000 8.661537 10.105510 9.321005 4.714285 4.701013 2.432240 2.387668 4.818196 4.847928 1.411026 4.240546 2.858046 3.759847 3.785085 5.724134 0.000000 7.142950 8.709153 7.459951 5.407214 2.643488 3.612251 1.369725 7.238406 6.554985 2.382979 3.670626 4.835270 4.176095 2.430528 4.906726 2.744512 0.000000 8.762231 9.941850 9.866410 3.488741 6.330248 2.499531 4.444349 2.395216 2.393270 3.198542 4.654789 1.509544 3.413232 5.137667 5.822311 3.274026 5.444936 0.000000 2.795794 3.618617 3.184828 4.029186 2.992114 4.851165 4.449519 8.927080 7.253898 5.173996 2.505283 6.093936 3.651050 3.029949 1.399906 6.543028 5.317458 6.739248 0.000000 9.088845 10.670597 9.654533 5.934099 4.869122 3.674357 2.755996 5.797930 5.832061 2.416753 5.051231 4.232474 4.872447 4.244343 6.502910 1.374790 2.379244 4.550859 7.160055 0.000000 4.964631 4.972136 4.920953 2.977972 4.064656 4.427916 4.865787 8.675406 7.439109 5.174158 2.513141 5.367203 3.064259 3.631489 1.402638 6.564405 6.013119 6.351728 2.406436 7.455546 0.000000 8.393303 10.027632 8.794593 6.236762 4.006240 4.150232 2.387935 6.972917 6.638088 2.791254 4.826346 5.076494 5.051403 3.712344 6.159461 2.407622 1.363876 5.520235 6.628169 1.404128 7.220778 0.000000 2.380860 2.379868 2.378959 4.969483 4.186679 6.122642 5.818605 10.096962 8.350356 6.535164 3.784960 7.283971 4.826480 4.369259 2.423544 7.917100 6.649477 7.931821 1.393715 8.544248 2.769890 7.979411 0.000000 4.743191 4.160523 4.441663 4.170874 5.009600 5.796897 6.143638 9.878307 8.514512 6.537251 3.794571 6.692424 4.404956 4.807429 2.432905 7.936085 7.217265 7.609143 2.784989 8.793422 1.392239 8.477272 2.399336 0.000000 3.610021 2.784881 3.231541 5.044568 5.071071 6.536690 6.558093 10.545457 8.939977 7.134528 4.304221 7.557909 5.148095 5.118307 2.820536 8.544638 7.503622 8.331436 2.427931 9.288745 2.416639 8.823386 1.395253 1.392141 0.000000 10.114360 11.317356 11.250426 4.780776 7.575579 3.725016 5.533931 1.337473 2.720740 4.218596 6.005640 2.527608 4.757284 6.399292 7.200489 3.866083 6.371393 1.392920 8.130280 5.003648 7.681360 6.183169 9.323704 8.938558 9.701864 0.000000 7.945322 9.227127 9.291008 3.535492 6.207855 2.970465 4.600666 2.725485 1.337754 3.616993 4.569618 2.552501 3.505899 5.091975 5.585568 3.907638 5.594328 1.393889 6.266344 5.047902 6.264551 5.811156 7.415285 7.417106 7.943457 2.362021 0.000000 1.356435 1.356079 1.365525 6.309264 4.916622 7.317588 6.747942 11.097010 9.181767 7.589158 4.998702 8.524167 6.102954 5.336691 3.788137 8.916853 7.390620 9.040476 2.495113 9.409292 4.268191 8.713259 1.499057 3.774822 2.503753 10.425431 8.377736 0.000000 9.926348 11.278848 11.427013 5.680257 8.301454 4.990904 6.499167 1.334815 1.334927 5.413727 6.821127 4.189025 5.733749 7.221034 7.855654 5.179927 7.261293 2.679915 8.482797 6.118109 8.504067 7.125014 9.605696 9.627281 10.145212 2.270075 2.273147 10.482696 0.000000 8.461291 9.249057 9.209486 2.187150 5.913079 2.058351 4.390211 4.263822 4.215464 3.290678 3.864991 1.088324 2.464352 4.692084 4.831431 3.888473 5.627580 2.134694 6.036449 5.254508 4.949366 6.013207 7.092897 6.200234 7.179224 3.072796 3.005985 8.415521 4.652810 0.000000 9.321822 10.339762 9.981558 3.582243 5.953146 2.102764 3.965640 3.986634 4.533489 2.661289 4.439034 1.090091 3.272423 4.778078 5.711173 2.661469 4.923739 2.154733 6.878999 3.961990 6.042422 4.953901 8.088116 7.393971 8.327754 2.657535 3.420048 9.352366 4.685457 1.753651 0.000000 9.408020 10.795212 10.161603 4.859429 5.671479 2.692465 3.365782 3.976954 4.459854 2.160896 4.887917 2.516402 4.120526 4.665370 6.350073 1.077626 3.822067 2.717490 7.255334 2.126222 7.070403 3.384290 8.605710 8.452294 9.150359 2.994703 3.611349 9.663575 4.549010 3.574084 2.121348 0.000000 6.678833 8.255796 6.809309 5.930314 2.177483 4.413046 2.063271 8.225870 7.363532 3.315714 3.886748 5.740869 4.703328 2.499379 4.880762 3.820202 1.078921 6.382122 5.069204 3.388864 6.031992 2.160417 6.313750 7.108589 7.241327 7.378330 6.415783 6.908373 8.162266 6.447742 5.892385 4.897528 0.000000 2.496283 3.942887 3.245440 4.477594 2.630651 4.891455 4.137256 8.780888 7.013975 4.988094 2.714748 6.204237 3.904181 2.832880 2.153309 6.270557 4.829304 6.700582 1.081831 6.745011 3.391420 6.116361 2.147695 3.866762 3.403405 8.068562 6.119539 2.688354 8.260495 6.323088 6.987196 7.049710 4.508543 0.000000 10.107625 11.729395 10.708435 6.836526 5.924869 4.555586 3.839312 5.856845 6.214660 3.396604 6.110667 4.863568 5.838622 5.327565 7.571403 2.128222 3.365938 5.015390 8.232682 1.083359 8.500696 2.164929 9.619435 9.849677 10.364733 5.185865 5.588677 10.468216 6.289855 5.913558 4.448550 2.442291 4.303787 7.797059 0.000000 6.021094 6.027054 5.969944 2.623498 4.511292 4.104886 4.893008 8.312945 7.346846 4.979042 2.719378 4.854264 2.857942 3.886578 2.151887 6.300960 6.104746 5.980914 3.388935 7.284171 1.082662 7.204938 3.852532 2.144308 3.393222 7.235235 6.110631 5.350766 8.294140 4.315850 5.427136 6.697297 6.267446 4.289360 8.284662 0.000000 8.952112 10.650034 9.271867 7.294011 4.610528 5.230616 3.359910 7.825550 7.525181 3.872126 5.764011 6.139026 6.095612 4.548387 7.024683 3.397073 2.118226 6.529220 7.377857 2.177940 8.115833 1.081272 8.692432 9.325398 9.593742 7.110578 6.786421 9.312020 7.968029 7.086145 5.967629 4.291253 2.501022 6.791797 2.523867 8.146711 0.000000 5.696258 4.816936 5.262541 4.689832 5.961339 6.453300 6.989809 10.422893 9.185036 7.284583 4.659878 7.202406 5.090087 5.716827 3.410978 8.656132 8.091986 8.177216 3.869011 9.568573 2.147959 9.318797 3.384486 1.084045 2.147411 9.453016 8.079087 4.648227 10.240348 6.582982 7.849990 9.101952 8.020737 4.950800 10.605332 2.465266 10.184546 0.000000 3.942326 2.486014 3.336699 6.025390 6.047792 7.604752 7.625632 11.523615 9.873392 8.217426 5.387108 8.589461 6.205522 6.173694 3.903428 9.627508 8.537340 9.342972 3.409056 10.362827 3.400731 9.868322 2.157585 2.155829 1.082899 10.705473 8.920836 2.714812 11.089949 8.162229 9.365106 10.228768 8.223414 4.296224 11.440285 4.289899 10.612793 2.482219 0.000000 10.877276 12.017937 11.869538 5.237147 7.984084 4.064010 5.858645 2.068952 3.807029 4.494548 6.457403 2.748593 5.193101 6.806504 7.692361 3.979022 6.640625 2.159290 8.728499 5.073359 8.075064 6.345491 9.929383 9.363975 10.230105 1.086839 3.364671 11.101715 3.247500 3.240630 2.449396 2.974959 7.683757 8.723813 5.140557 7.511325 7.245001 9.809940 11.241544 0.000000 6.866130 8.149570 8.233748 2.940355 5.437139 2.717673 4.147671 3.810033 2.065344 3.419640 3.762626 2.797703 2.867896 4.369825 4.658737 4.059565 5.222793 2.164164 5.240835 5.159166 5.418846 5.677559 6.370522 6.521130 6.951397 3.366124 1.085305 7.301433 3.246670 3.131470 3.805054 4.038178 5.915594 5.088229 5.863681 5.405280 6.662518 7.247790 7.922899 4.295631 0.000000 10.555127 11.948371 12.169664 6.669129 9.201888 6.045530 7.445180 2.065759 2.065668 6.412485 7.789259 5.273904 6.749012 8.164000 8.777624 6.119367 8.133955 3.764848 9.315420 6.949550 9.451833 7.942077 10.403096 10.527892 10.980009 3.246672 3.248823 11.196215 1.084934 5.713991 5.748814 5.493056 9.010846 9.042151 7.035196 9.286308 8.719642 11.149673 11.895508 4.125164 4.122208 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5662,-.3764,-2.325;-6.0881,-1.3448,-1.1092;-5.7891,.802,-.9716;.5161,-1.6485,1.4309;-1.2701,2.4719,-.0346;1.8847,.1149,.9378;1.0153,2.134,.1078;5.8238,-2.1411,-.743;3.787,-2.4086,-1.9487;2.0963,1.3622,.4395;-.5314,.351,.7292;3.032,-.7133,1.3519;.5835,-.4721,1.0576;-.3905,1.6628,.263;-1.8993,-.2032,.8818;3.3873,1.897,.2434;1.1796,3.3998,-.3891;3.7672,-1.3547,.2;-2.84,-.0729,-.1468;3.5439,3.1676,-.2575;-2.2864,-.8608,2.0586;2.417,3.9408,-.58;-4.1253,-.59,.005;-3.573,-1.3722,2.2049;-4.5056,-1.2392,1.1799;5.1462,-1.5458,.2447;3.1256,-1.8152,-.9486;-5.1282,-.387,-1.0905;5.1059,-2.5449,-1.7934;2.6226,-1.4884,1.9969;3.7086,-.112,1.9593;4.2561,1.304,.4776;.257,3.9135,-.6101;-2.5666,.4283,-1.0657;4.5415,3.5636,-.4041;-1.573,-.9703,2.8656;2.5067,4.9429,-.9761;-3.8516,-1.8752,3.1239;-5.5077,-1.6345,1.2906;5.7241,-1.2074,1.1006;2.0535,-1.7035,-1.0749;5.6468,-3.028,-2.6003; 0.2810497 0.0868134 0.0773148 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= 716 RedAO= T EigKep= 1.30D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.08D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42971091012 -1439.42971091030 -0.000000000171 -1439.42971091023 0.000000000067 -1439.42971091 3 1.433916956747e+03 -8.673123914029e+03 3.147176096004e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.1608 392.26 0.2033 0.000 102 103 0.70351 -1439.31355504 2 Singlet-A 3.9485 314.00 0.0011 0.000 102 104 0.70547 3 Singlet-A 4.0129 308.96 0.0318 0.000 101 103 -0.37708 102 105 0.58285 4 Singlet-A 4.2669 290.58 0.1295 0.000 101 103 0.53368 102 105 0.36648 102 106 -0.16216 102 107 -0.16621 5 Singlet-A 4.3353 285.99 0.0096 0.000 100 103 -0.40115 101 103 0.13271 102 107 0.52781 102 108 -0.14079 6 Singlet-A 4.3566 284.59 0.0059 0.000 99 103 -0.20411 99 104 0.66802 7 Singlet-A 4.3816 282.96 0.0262 0.000 101 103 0.16276 102 106 0.67478 8 Singlet-A 4.4036 281.55 0.0027 0.000 95 103 -0.12140 96 103 0.16617 97 103 -0.22073 98 103 0.59110 100 103 -0.16885 102 107 -0.13931 9 Singlet-A 4.4665 277.58 0.0310 0.000 97 103 -0.12778 98 103 0.20190 100 103 0.52814 102 107 0.36429 10 Singlet-A 4.4861 276.38 0.0015 0.000 99 103 0.65743 99 104 0.20177 99 106 0.14262 PT20321.100S Tue Nov 7 21:32:54 2023 -24.71776 -24.71730 -24.71278 -19.10569 -19.10184 -14.42501 -14.39448 -14.33213 -14.33163 -10.43273 -10.30931 -10.29482 -10.29330 -10.24740 -10.24721 -10.23259 -10.23188 -10.23169 -10.22049 -10.21242 -10.20991 -10.20436 -10.20283 -10.19766 -10.18762 -10.18747 -10.18514 -10.18183 -10.18097 -1.32023 -1.23481 -1.22925 -1.07884 -1.05572 -1.02237 -1.00129 -0.96669 -0.90316 -0.88044 -0.85994 -0.83315 -0.81370 -0.80005 -0.78400 -0.75539 -0.73153 -0.71003 -0.68827 -0.68060 -0.67208 -0.66001 -0.64656 -0.63509 -0.62466 -0.59934 -0.59594 -0.58292 -0.57776 -0.55190 -0.54551 -0.54199 -0.53373 -0.50831 -0.50514 -0.50391 -0.49237 -0.48560 -0.48127 -0.47921 -0.46874 -0.46635 -0.46111 -0.45714 -0.44518 -0.44134 -0.44047 -0.43714 -0.43038 -0.42621 -0.42385 -0.41970 -0.41796 -0.41523 -0.41135 -0.40904 -0.40152 -0.39214 -0.37901 -0.36421 -0.35888 -0.34836 -0.33163 -0.33005 -0.31812 -0.30128 -0.29044 -0.28271 -0.27565 -0.27016 -0.26781 -0.26261 -0.22234 -0.08637 -0.05896 -0.04813 -0.04379 -0.03444 -0.02381 -0.01155 -0.00159 0.01068 0.01489 0.01911 0.02334 0.03023 0.03138 0.03584 0.04166 0.04507 0.04707 0.04886 0.05210 0.05670 0.05877 0.06259 0.06590 0.06760 0.07111 0.07536 0.07793 0.08348 0.08698 0.08769 0.09253 0.09915 0.10078 0.10332 0.10649 0.10768 0.11032 0.11327 0.11637 0.11817 0.12364 0.12499 0.12862 0.13270 0.13427 0.13675 0.13932 0.14163 0.14436 0.14618 0.14803 0.15117 0.15275 0.15970 0.16248 0.16345 0.16512 0.16619 0.17055 0.17164 0.17542 0.17603 0.17781 0.18328 0.18542 0.18890 0.19247 0.19410 0.19515 0.19935 0.19999 0.20264 0.20420 0.20616 0.21014 0.21140 0.21636 0.21691 0.21762 0.22102 0.22387 0.22600 0.22729 0.23061 0.23157 0.23532 0.23787 0.23908 0.24025 0.24221 0.24545 0.24638 0.25284 0.25487 0.25771 0.25957 0.26176 0.26374 0.26458 0.26620 0.26899 0.27080 0.27374 0.27879 0.27959 0.28108 0.28292 0.28729 0.28864 0.29312 0.29477 0.29955 0.30073 0.30565 0.30605 0.30886 0.31289 0.31670 0.31989 0.32624 0.32861 0.33476 0.33575 0.33952 0.34149 0.34419 0.34557 0.34655 0.35142 0.35246 0.35917 0.36135 0.36534 0.36734 0.37139 0.37361 0.37700 0.38005 0.38515 0.39118 0.39642 0.39667 0.39880 0.40405 0.40957 0.41331 0.41562 0.42265 0.42584 0.43884 0.44116 0.44654 0.45404 0.46382 0.46892 0.47703 0.48510 0.48797 0.49195 0.49410 0.50603 0.51198 0.51960 0.52306 0.52625 0.53534 0.53750 0.54084 0.54775 0.55169 0.56130 0.56902 0.57159 0.57829 0.58074 0.58659 0.59596 0.59965 0.60541 0.60628 0.61131 0.61729 0.62427 0.62993 0.63271 0.63524 0.64019 0.64712 0.65100 0.65384 0.65648 0.66095 0.66696 0.66932 0.67269 0.68394 0.68998 0.69508 0.69797 0.70185 0.70822 0.70964 0.71307 0.71973 0.72257 0.72679 0.72750 0.73592 0.74039 0.74301 0.75107 0.75426 0.75774 0.76211 0.76545 0.77071 0.77725 0.78087 0.78416 0.79154 0.79750 0.80264 0.81120 0.81701 0.82277 0.82932 0.83784 0.84993 0.85295 0.85570 0.86404 0.86688 0.87677 0.88221 0.88298 0.89326 0.89788 0.90059 0.90949 0.91953 0.92676 0.93309 0.93893 0.94648 0.94766 0.95017 0.95301 0.96089 0.96480 0.96802 0.97634 0.99237 0.99342 0.99916 1.00878 1.01798 1.02164 1.03756 1.04293 1.04865 1.05179 1.05973 1.06336 1.06870 1.07572 1.08432 1.09071 1.09311 1.09687 1.09968 1.10771 1.11033 1.12918 1.13508 1.14463 1.15072 1.15760 1.15979 1.17122 1.17447 1.18392 1.20592 1.21205 1.23048 1.23263 1.25438 1.25716 1.27215 1.28313 1.28794 1.30227 1.31643 1.32429 1.33521 1.34576 1.36139 1.36238 1.37915 1.38491 1.39390 1.40314 1.40839 1.41145 1.42456 1.42672 1.44185 1.45245 1.45925 1.46521 1.47324 1.47774 1.48798 1.49313 1.49394 1.49730 1.51151 1.51915 1.52180 1.52400 1.53092 1.53500 1.54195 1.54911 1.55699 1.55816 1.56842 1.57309 1.57825 1.58450 1.58855 1.59148 1.60383 1.61071 1.61857 1.62047 1.63934 1.64466 1.65635 1.66013 1.67389 1.69151 1.69618 1.70349 1.71294 1.72013 1.72430 1.72699 1.73581 1.74636 1.75346 1.76816 1.77394 1.77685 1.78154 1.79050 1.79528 1.79606 1.80376 1.81680 1.82340 1.83312 1.84054 1.84465 1.85087 1.86935 1.87378 1.88159 1.89196 1.91219 1.92222 1.92533 1.92758 1.93539 1.93901 1.94817 1.95972 1.96386 1.97675 1.98416 1.99469 1.99776 2.00584 2.00814 2.01996 2.02516 2.03132 2.05358 2.05888 2.06426 2.07813 2.08759 2.09736 2.11168 2.11451 2.12134 2.12637 2.16272 2.16660 2.17453 2.18003 2.18970 2.19458 2.20640 2.22446 2.24309 2.24582 2.26454 2.28766 2.29765 2.31112 2.32041 2.33429 2.35838 2.36563 2.37075 2.39851 2.40464 2.41382 2.41760 2.43170 2.44505 2.44958 2.45335 2.47436 2.49061 2.49920 2.52169 2.52639 2.54865 2.57500 2.59781 2.61576 2.62758 2.63959 2.65410 2.67152 2.68125 2.68878 2.69585 2.70050 2.70780 2.72109 2.72533 2.73618 2.74523 2.75173 2.75699 2.76240 2.76658 2.77083 2.78184 2.79154 2.80394 2.81386 2.81416 2.81861 2.82430 2.82512 2.83384 2.83797 2.84489 2.85503 2.86745 2.87562 2.87860 2.88566 2.88823 2.89631 2.90190 2.90826 2.92152 2.92943 2.93763 2.94103 2.94419 2.95119 2.96015 2.96339 2.97558 2.98986 2.99416 3.00377 3.01155 3.03376 3.04393 3.04735 3.07009 3.10930 3.11439 3.20260 3.21383 3.23806 3.25696 3.28803 3.28917 3.32164 3.34920 3.35582 3.35852 3.38496 3.38608 3.41306 3.42250 3.44836 3.48264 3.49925 3.50542 3.52399 3.56127 3.57774 3.57925 3.60410 3.61074 3.62207 3.64191 3.66317 3.67372 3.68831 3.71613 3.73171 3.74775 3.75563 3.76204 3.76887 3.77836 3.78057 3.78534 3.79670 3.82396 3.86921 3.87764 3.91095 3.91264 3.92150 3.92958 3.94260 3.95865 3.96405 3.99803 4.02214 4.02916 4.04261 4.10340 4.11732 4.15892 4.16024 4.16825 4.17405 4.19819 4.27600 4.28876 4.37765 4.41747 4.42989 4.48632 4.70415 4.84926 4.89287 4.90361 4.91267 4.92652 4.95388 5.08174 5.11502 5.13999 5.26767 5.27202 5.31078 5.35237 5.80043 5.82224 6.32804 6.34624 6.36508 6.38794 6.39442 6.41946 6.46769 6.71970 6.72995 23.50549 23.63200 23.69162 23.76027 23.80577 23.87427 23.91331 23.93707 23.94254 23.94612 23.95455 23.97012 23.99031 24.03962 24.08077 24.08696 24.10097 24.10841 24.16234 24.18367 35.54979 35.60803 35.61857 35.64316 50.05369 50.07374 66.75526 66.76553 66.81709 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 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.134840 -0.142691 -0.097371 -0.382832 -0.404326 0.344092 0.110065 -0.158905 -0.160063 -0.142280 0.925922 -1.008138 -0.911158 -0.708908 1.527838 0.110646 0.392663 0.996305 -0.548768 -0.350734 -0.360797 -0.369047 -0.433427 -0.442989 -0.544095 -0.353520 -0.177514 0.916156 0.015664 0.253527 0.224312 0.201880 0.216578 0.173199 0.192292 0.162337 0.187276 0.163838 0.170771 0.172557 0.197625 0.176861 -0.00000 12.1811 6.9411 3.6921 14.4979 -172.1372 -159.4481 -164.4450 35.7363 -0.8425 -8.5369 -6.7938 5.8953 0.8985 35.7363 -0.8425 -8.5369 41.2437 115.5798 7.9712 36.7803 77.3341 105.5177 -19.5834 1.3299 -27.9149 -1.8675 -13763.8393 -3028.6119 -1467.6223 731.7817 12.4638 383.5488 -115.6093 122.9604 -50.7191 -2577.6615 -2254.0765 -818.2282 -133.7777 -25.9354 22.6067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-11-07T00:00:00.000 0 Electronic spectrum Triflumezopyrim CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4297109 RMSD=4.818e-10 PG=C01 [X(C20H13F3N4O2)] 0 4.3506605682 -0.0499249293 -2.574026254 0 5.8551434236 1.2936874475 -1.7596682542 0 5.6961227323 -0.7405409402 -1.0155786161 0 -0.6518747163 1.9724549463 0.952720308 0 1.3297044883 -2.3006855853 0.593023866 0 -1.9259599682 0.0765984156 1.0437487881 0 -0.9651219047 -2.048999359 0.7605945348 0 -6.0600645709 1.5752434102 -0.9795247676 0 -4.0921357566 1.5938174625 -2.32133934 0 -2.0785294484 -1.2692146677 0.9235348913 0 0.4902698958 -0.0896300298 0.777420576 0 -3.1057978998 0.9302920214 1.2737192573 0 -0.6602611142 0.7367392267 0.924845941 0 0.4135020827 -1.4848508717 0.7019853123 0 1.8257976416 0.5514832387 0.6953440433 0 -3.3402660648 -1.9001450426 0.954224859 0 -1.0693174089 -3.4097858349 0.64418821 0 -3.9235335832 1.1863785738 0.0309595276 0 2.732299718 0.1845918802 -0.3063459244 0 -3.4365648163 -3.2663575238 0.83490189 0 2.2164313722 1.5306812049 1.6205312296 0 -2.2769983245 -4.0426156641 0.6786791139 0 3.9877908193 0.7858822744 -0.3744249486 0 3.4733646923 2.125071928 1.5487882614 0 4.3720708206 1.7561676263 0.5516453374 0 -5.3090198403 1.314521998 0.0960168469 0 -3.3568660215 1.3376128747 -1.2335331425 0 4.9583228738 0.333633558 -1.4235721172 0 -5.4099045596 1.7033122845 -2.1382401025 0 -2.7208806708 1.8741781477 1.6549898984 0 -3.7195821568 0.4907883484 2.0601053057 0 -4.2346384385 -1.3086976859 1.0617651867 0 -0.1256486188 -3.918917356 0.5244186868 0 2.4553915059 -0.5667326425 -1.0338014822 0 -4.4125387025 -3.7360155974 0.858633063 0 1.5293650859 1.8267105382 2.4031321923 0 -2.3193561251 -5.1186981702 0.5817181159 0 3.7553961611 2.8783911765 2.2755078119 0 5.3510784678 2.2153342606 0.4934965514 0 -5.8311864182 1.2014906713 1.0424759021 0 -2.2855473091 1.2477191525 -1.3821370992 0 -6.0107190971 1.9138749028 -3.0167424087 Gaussian 16 7-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3507,-.0499,-2.574;5.8551,1.2937,-1.7597;5.6961,-.7405,-1.0156;-.6519,1.9725,.9527;1.3297,-2.3007,.593;-1.926,.0766,1.0437;-.9651,-2.049,.7606;-6.0601,1.5752,-.9795;-4.0921,1.5938,-2.3213;-2.0785,-1.2692,.9235;.4903,-.0896,.7774;-3.1058,.9303,1.2737;-.6603,.7367,.9248;.4135,-1.4849,.702;1.8258,.5515,.6953;-3.3403,-1.9001,.9542;-1.0693,-3.4098,.6442;-3.9235,1.1864,.031;2.7323,.1846,-.3063;-3.4366,-3.2664,.8349;2.2164,1.5307,1.6205;-2.277,-4.0426,.6787;3.9878,.7859,-.3744;3.4734,2.1251,1.5488;4.3721,1.7562,.5516;-5.309,1.3145,.096;-3.3569,1.3376,-1.2335;4.9583,.3336,-1.4236;-5.4099,1.7033,-2.1382;-2.7209,1.8742,1.655;-3.7196,.4908,2.0601;-4.2346,-1.3087,1.0618;-.1256,-3.9189,.5244;2.4554,-.5667,-1.0338;-4.4125,-3.736,.8586;1.5294,1.8267,2.4031;-2.3194,-5.1187,.5817;3.7554,2.8784,2.2755;5.3511,2.2153,.4935;-5.8312,1.2015,1.0425;-2.2855,1.2477,-1.3821;-6.0107,1.9139,-3.0167; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Triflumezopyrim CONF3 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 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1422 A 1248 A 1248 1825 1422 102 102 2652.6460507709 42 42 42 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 -0.0457391119 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.175303 0.000000 2.171630 2.171875 0.000000 6.446187 7.082306 7.178553 0.000000 4.921616 6.239734 4.907877 4.723957 0.000000 7.245707 8.359786 7.937549 2.286012 4.056351 0.000000 6.585859 8.002581 7.017053 4.038209 2.314661 2.349798 0.000000 10.656773 11.944039 11.982157 5.756724 8.491432 4.840495 6.490115 0.000000 8.605030 9.967643 10.147130 4.764266 7.284025 4.279964 5.704967 2.381923 0.000000 7.419844 8.758494 8.030247 3.541838 3.576203 1.359758 1.369047 5.250257 4.772921 0.000000 5.112376 6.093624 5.544316 2.363772 2.372218 2.436540 2.440815 6.983233 5.782279 2.830459 0.000000 8.447766 9.467416 9.246966 2.685309 5.529579 1.474346 3.704317 3.771043 3.786499 2.452700 3.770710 0.000000 6.162003 7.068755 6.808173 1.236059 3.646371 1.432452 2.807180 5.786847 4.801048 2.456692 1.424199 2.477867 0.000000 5.319068 6.587221 5.604472 3.626411 1.231619 2.833374 1.490739 7.355183 6.238547 2.511136 1.399366 4.306422 2.477518 0.000000 4.174375 4.776356 4.424477 2.867798 2.896799 3.797708 3.815233 8.126506 6.723747 4.314022 1.483711 4.979824 2.503493 2.478160 0.000000 8.661537 10.105510 9.321005 4.714285 4.701013 2.432240 2.387668 4.818196 4.847928 1.411026 4.240546 2.858046 3.759847 3.785085 5.724134 0.000000 7.142950 8.709153 7.459951 5.407214 2.643488 3.612251 1.369725 7.238406 6.554985 2.382979 3.670626 4.835270 4.176095 2.430528 4.906726 2.744512 0.000000 8.762231 9.941850 9.866410 3.488741 6.330248 2.499531 4.444349 2.395216 2.393270 3.198542 4.654789 1.509544 3.413232 5.137667 5.822311 3.274026 5.444936 0.000000 2.795794 3.618617 3.184828 4.029186 2.992114 4.851165 4.449519 8.927080 7.253898 5.173996 2.505283 6.093936 3.651050 3.029949 1.399906 6.543028 5.317458 6.739248 0.000000 9.088845 10.670597 9.654533 5.934099 4.869122 3.674357 2.755996 5.797930 5.832061 2.416753 5.051231 4.232474 4.872447 4.244343 6.502910 1.374790 2.379244 4.550859 7.160055 0.000000 4.964631 4.972136 4.920953 2.977972 4.064656 4.427916 4.865787 8.675406 7.439109 5.174158 2.513141 5.367203 3.064259 3.631489 1.402638 6.564405 6.013119 6.351728 2.406436 7.455546 0.000000 8.393303 10.027632 8.794593 6.236762 4.006240 4.150232 2.387935 6.972917 6.638088 2.791254 4.826346 5.076494 5.051403 3.712344 6.159461 2.407622 1.363876 5.520235 6.628169 1.404128 7.220778 0.000000 2.380860 2.379868 2.378959 4.969483 4.186679 6.122642 5.818605 10.096962 8.350356 6.535164 3.784960 7.283971 4.826480 4.369259 2.423544 7.917100 6.649477 7.931821 1.393715 8.544248 2.769890 7.979411 0.000000 4.743191 4.160523 4.441663 4.170874 5.009600 5.796897 6.143638 9.878307 8.514512 6.537251 3.794571 6.692424 4.404956 4.807429 2.432905 7.936085 7.217265 7.609143 2.784989 8.793422 1.392239 8.477272 2.399336 0.000000 3.610021 2.784881 3.231541 5.044568 5.071071 6.536690 6.558093 10.545457 8.939977 7.134528 4.304221 7.557909 5.148095 5.118307 2.820536 8.544638 7.503622 8.331436 2.427931 9.288745 2.416639 8.823386 1.395253 1.392141 0.000000 10.114360 11.317356 11.250426 4.780776 7.575579 3.725016 5.533931 1.337473 2.720740 4.218596 6.005640 2.527608 4.757284 6.399292 7.200489 3.866083 6.371393 1.392920 8.130280 5.003648 7.681360 6.183169 9.323704 8.938558 9.701864 0.000000 7.945322 9.227127 9.291008 3.535492 6.207855 2.970465 4.600666 2.725485 1.337754 3.616993 4.569618 2.552501 3.505899 5.091975 5.585568 3.907638 5.594328 1.393889 6.266344 5.047902 6.264551 5.811156 7.415285 7.417106 7.943457 2.362021 0.000000 1.356435 1.356079 1.365525 6.309264 4.916622 7.317588 6.747942 11.097010 9.181767 7.589158 4.998702 8.524167 6.102954 5.336691 3.788137 8.916853 7.390620 9.040476 2.495113 9.409292 4.268191 8.713259 1.499057 3.774822 2.503753 10.425431 8.377736 0.000000 9.926348 11.278848 11.427013 5.680257 8.301454 4.990904 6.499167 1.334815 1.334927 5.413727 6.821127 4.189025 5.733749 7.221034 7.855654 5.179927 7.261293 2.679915 8.482797 6.118109 8.504067 7.125014 9.605696 9.627281 10.145212 2.270075 2.273147 10.482696 0.000000 8.461291 9.249057 9.209486 2.187150 5.913079 2.058351 4.390211 4.263822 4.215464 3.290678 3.864991 1.088324 2.464352 4.692084 4.831431 3.888473 5.627580 2.134694 6.036449 5.254508 4.949366 6.013207 7.092897 6.200234 7.179224 3.072796 3.005985 8.415521 4.652810 0.000000 9.321822 10.339762 9.981558 3.582243 5.953146 2.102764 3.965640 3.986634 4.533489 2.661289 4.439034 1.090091 3.272423 4.778078 5.711173 2.661469 4.923739 2.154733 6.878999 3.961990 6.042422 4.953901 8.088116 7.393971 8.327754 2.657535 3.420048 9.352366 4.685457 1.753651 0.000000 9.408020 10.795212 10.161603 4.859429 5.671479 2.692465 3.365782 3.976954 4.459854 2.160896 4.887917 2.516402 4.120526 4.665370 6.350073 1.077626 3.822067 2.717490 7.255334 2.126222 7.070403 3.384290 8.605710 8.452294 9.150359 2.994703 3.611349 9.663575 4.549010 3.574084 2.121348 0.000000 6.678833 8.255796 6.809309 5.930314 2.177483 4.413046 2.063271 8.225870 7.363532 3.315714 3.886748 5.740869 4.703328 2.499379 4.880762 3.820202 1.078921 6.382122 5.069204 3.388864 6.031992 2.160417 6.313750 7.108589 7.241327 7.378330 6.415783 6.908373 8.162266 6.447742 5.892385 4.897528 0.000000 2.496283 3.942887 3.245440 4.477594 2.630651 4.891455 4.137256 8.780888 7.013975 4.988094 2.714748 6.204237 3.904181 2.832880 2.153309 6.270557 4.829304 6.700582 1.081831 6.745011 3.391420 6.116361 2.147695 3.866762 3.403405 8.068562 6.119539 2.688354 8.260495 6.323088 6.987196 7.049710 4.508543 0.000000 10.107625 11.729395 10.708435 6.836526 5.924869 4.555586 3.839312 5.856845 6.214660 3.396604 6.110667 4.863568 5.838622 5.327565 7.571403 2.128222 3.365938 5.015390 8.232682 1.083359 8.500696 2.164929 9.619435 9.849677 10.364733 5.185865 5.588677 10.468216 6.289855 5.913558 4.448550 2.442291 4.303787 7.797059 0.000000 6.021094 6.027054 5.969944 2.623498 4.511292 4.104886 4.893008 8.312945 7.346846 4.979042 2.719378 4.854264 2.857942 3.886578 2.151887 6.300960 6.104746 5.980914 3.388935 7.284171 1.082662 7.204938 3.852532 2.144308 3.393222 7.235235 6.110631 5.350766 8.294140 4.315850 5.427136 6.697297 6.267446 4.289360 8.284662 0.000000 8.952112 10.650034 9.271867 7.294011 4.610528 5.230616 3.359910 7.825550 7.525181 3.872126 5.764011 6.139026 6.095612 4.548387 7.024683 3.397073 2.118226 6.529220 7.377857 2.177940 8.115833 1.081272 8.692432 9.325398 9.593742 7.110578 6.786421 9.312020 7.968029 7.086145 5.967629 4.291253 2.501022 6.791797 2.523867 8.146711 0.000000 5.696258 4.816936 5.262541 4.689832 5.961339 6.453300 6.989809 10.422893 9.185036 7.284583 4.659878 7.202406 5.090087 5.716827 3.410978 8.656132 8.091986 8.177216 3.869011 9.568573 2.147959 9.318797 3.384486 1.084045 2.147411 9.453016 8.079087 4.648227 10.240348 6.582982 7.849990 9.101952 8.020737 4.950800 10.605332 2.465266 10.184546 0.000000 3.942326 2.486014 3.336699 6.025390 6.047792 7.604752 7.625632 11.523615 9.873392 8.217426 5.387108 8.589461 6.205522 6.173694 3.903428 9.627508 8.537340 9.342972 3.409056 10.362827 3.400731 9.868322 2.157585 2.155829 1.082899 10.705473 8.920836 2.714812 11.089949 8.162229 9.365106 10.228768 8.223414 4.296224 11.440285 4.289899 10.612793 2.482219 0.000000 10.877276 12.017937 11.869538 5.237147 7.984084 4.064010 5.858645 2.068952 3.807029 4.494548 6.457403 2.748593 5.193101 6.806504 7.692361 3.979022 6.640625 2.159290 8.728499 5.073359 8.075064 6.345491 9.929383 9.363975 10.230105 1.086839 3.364671 11.101715 3.247500 3.240630 2.449396 2.974959 7.683757 8.723813 5.140557 7.511325 7.245001 9.809940 11.241544 0.000000 6.866130 8.149570 8.233748 2.940355 5.437139 2.717673 4.147671 3.810033 2.065344 3.419640 3.762626 2.797703 2.867896 4.369825 4.658737 4.059565 5.222793 2.164164 5.240835 5.159166 5.418846 5.677559 6.370522 6.521130 6.951397 3.366124 1.085305 7.301433 3.246670 3.131470 3.805054 4.038178 5.915594 5.088229 5.863681 5.405280 6.662518 7.247790 7.922899 4.295631 0.000000 10.555127 11.948371 12.169664 6.669129 9.201888 6.045530 7.445180 2.065759 2.065668 6.412485 7.789259 5.273904 6.749012 8.164000 8.777624 6.119367 8.133955 3.764848 9.315420 6.949550 9.451833 7.942077 10.403096 10.527892 10.980009 3.246672 3.248823 11.196215 1.084934 5.713991 5.748814 5.493056 9.010846 9.042151 7.035196 9.286308 8.719642 11.149673 11.895508 4.125164 4.122208 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5662,-.3764,-2.325;-6.0881,-1.3448,-1.1092;-5.7891,.802,-.9716;.5161,-1.6485,1.4309;-1.2701,2.4719,-.0346;1.8847,.1149,.9378;1.0153,2.134,.1078;5.8238,-2.1411,-.743;3.787,-2.4086,-1.9487;2.0963,1.3622,.4395;-.5314,.351,.7292;3.032,-.7133,1.3519;.5835,-.4721,1.0576;-.3905,1.6628,.263;-1.8993,-.2032,.8818;3.3873,1.897,.2434;1.1796,3.3998,-.3891;3.7672,-1.3547,.2;-2.84,-.0729,-.1468;3.5439,3.1676,-.2575;-2.2864,-.8608,2.0586;2.417,3.9408,-.58;-4.1253,-.59,.005;-3.573,-1.3722,2.2049;-4.5056,-1.2392,1.1799;5.1462,-1.5458,.2447;3.1256,-1.8152,-.9486;-5.1282,-.387,-1.0905;5.1059,-2.5449,-1.7934;2.6226,-1.4884,1.9969;3.7086,-.112,1.9593;4.2561,1.304,.4776;.257,3.9135,-.6101;-2.5666,.4283,-1.0657;4.5415,3.5636,-.4041;-1.573,-.9703,2.8656;2.5067,4.9429,-.9761;-3.8516,-1.8752,3.1239;-5.5077,-1.6345,1.2906;5.7241,-1.2074,1.1006;2.0535,-1.7035,-1.0749;5.6468,-3.028,-2.6003; 0.2810497 0.0868134 0.0773148 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= 1248 RedAO= T EigKep= 1.11D-06 NBF= 1248 NBsUse= 1243 1.00D-06 EigRej= 8.13D-07 NBFU= 1243 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= 1353 1353 1353 1353 1353 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.43364951399 -1439.48045159582 -0.046802081832 -1439.52752212196 -0.047070526140 -1439.52809530617 -0.000573184204 -1439.52816898966 -0.000073683489 -1439.52817557635 -0.000006586697 -1439.52817684463 -0.000001268275 -1439.52817687412 -0.000000029488 -1439.52817688680 -0.000000012685 -1439.52817688734 -0.000000000539 -1439.52817688752 -0.000000000181 -1439.52817688774 -0.000000000221 -1439.52817689 12 1.433408616191e+03 -8.673334134284e+03 3.147796190839e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320552716 LenY= 11318529210 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. PT20515.500S Tue Nov 7 22:21:25 2023 -24.71560 -24.71515 -24.71083 -19.10408 -19.10028 -14.42259 -14.39221 -14.33050 -14.33000 -10.42768 -10.30618 -10.29143 -10.28978 -10.24486 -10.24486 -10.23035 -10.22960 -10.22907 -10.21848 -10.21019 -10.20758 -10.20219 -10.20023 -10.19571 -10.18548 -10.18535 -10.18290 -10.17993 -10.17913 -1.31421 -1.23013 -1.22484 -1.07473 -1.05152 -1.01832 -0.99754 -0.96317 -0.89994 -0.87779 -0.85713 -0.83035 -0.81096 -0.79712 -0.78130 -0.75280 -0.72879 -0.70699 -0.68569 -0.67782 -0.66979 -0.65697 -0.64383 -0.63200 -0.62198 -0.59576 -0.59267 -0.58027 -0.57511 -0.54934 -0.54372 -0.53947 -0.53127 -0.50665 -0.50323 -0.50194 -0.49012 -0.48335 -0.47910 -0.47706 -0.46682 -0.46439 -0.45913 -0.45541 -0.44366 -0.43974 -0.43881 -0.43532 -0.42864 -0.42438 -0.42202 -0.41839 -0.41628 -0.41338 -0.40942 -0.40701 -0.40025 -0.39010 -0.37823 -0.36211 -0.35698 -0.34741 -0.33054 -0.32900 -0.31723 -0.29983 -0.28909 -0.28158 -0.27452 -0.26931 -0.26691 -0.26154 -0.22160 -0.08567 -0.05831 -0.04736 -0.04292 -0.03357 -0.02342 -0.01045 -0.00245 0.00954 0.01367 0.01802 0.02192 0.02882 0.03026 0.03453 0.04046 0.04384 0.04541 0.04747 0.05104 0.05561 0.05742 0.06156 0.06473 0.06649 0.07104 0.07398 0.07678 0.08215 0.08586 0.08668 0.09134 0.09792 0.09975 0.10253 0.10572 0.10614 0.10913 0.11215 0.11656 0.11739 0.12224 0.12428 0.12727 0.13092 0.13229 0.13528 0.13768 0.13937 0.14280 0.14413 0.14649 0.14904 0.15063 0.15593 0.15958 0.16033 0.16300 0.16455 0.16762 0.16855 0.17272 0.17372 0.17485 0.17999 0.18149 0.18518 0.18831 0.19019 0.19127 0.19329 0.19488 0.19864 0.19961 0.20152 0.20548 0.20718 0.20954 0.21131 0.21188 0.21398 0.21773 0.21935 0.21967 0.22510 0.22676 0.22944 0.22987 0.23253 0.23483 0.23493 0.23977 0.24047 0.24385 0.24643 0.24938 0.25148 0.25245 0.25426 0.25649 0.25851 0.25960 0.26365 0.26621 0.26906 0.27134 0.27409 0.27538 0.27977 0.28381 0.28670 0.28759 0.28973 0.29303 0.29359 0.29769 0.30258 0.30403 0.30515 0.31307 0.31544 0.31661 0.32232 0.32448 0.32788 0.32839 0.33019 0.33398 0.33423 0.33726 0.33875 0.34348 0.34715 0.34853 0.35137 0.35355 0.35684 0.35873 0.36237 0.36588 0.37021 0.37286 0.37569 0.37960 0.38154 0.38231 0.38497 0.39231 0.39585 0.39898 0.40249 0.40848 0.41169 0.41298 0.41561 0.42029 0.42317 0.42571 0.42925 0.43260 0.43557 0.44429 0.44701 0.45075 0.45624 0.45723 0.45979 0.46332 0.46757 0.46963 0.47028 0.47571 0.47789 0.48287 0.48597 0.48952 0.49256 0.49716 0.50292 0.50519 0.50841 0.51228 0.51516 0.51825 0.52200 0.52673 0.52907 0.53468 0.53657 0.53710 0.53788 0.54222 0.54415 0.55038 0.55450 0.55898 0.56148 0.56251 0.56478 0.57026 0.57253 0.57727 0.58093 0.58210 0.58465 0.58562 0.58995 0.59487 0.59676 0.59681 0.60309 0.60341 0.60793 0.60878 0.61194 0.61412 0.61735 0.62431 0.62801 0.63277 0.63454 0.63764 0.64000 0.64099 0.64745 0.64937 0.65304 0.65775 0.65978 0.66160 0.66421 0.66750 0.67170 0.67462 0.67864 0.68253 0.68482 0.68675 0.69368 0.69679 0.69866 0.70088 0.70551 0.70692 0.71013 0.71101 0.72006 0.72582 0.73073 0.73372 0.73841 0.74268 0.74473 0.74637 0.75140 0.75624 0.75955 0.76284 0.76613 0.76763 0.76909 0.77187 0.77763 0.78104 0.78792 0.79062 0.79670 0.80043 0.80217 0.81002 0.81411 0.81835 0.82106 0.83041 0.83404 0.83603 0.84073 0.84733 0.85334 0.85617 0.85806 0.86751 0.86925 0.87579 0.87983 0.88609 0.89351 0.89661 0.89997 0.90261 0.90696 0.91341 0.91952 0.92563 0.92908 0.93242 0.93831 0.94567 0.95348 0.95832 0.95862 0.97355 0.97464 0.98473 0.98780 0.99508 1.00077 1.00215 1.00541 1.00717 1.00999 1.02291 1.02598 1.03456 1.03841 1.04385 1.04780 1.05606 1.06128 1.06540 1.07405 1.07835 1.08248 1.08380 1.09417 1.09680 1.09802 1.09947 1.11099 1.11970 1.12661 1.12744 1.13169 1.13751 1.13880 1.14010 1.14572 1.15073 1.15173 1.15380 1.16370 1.16467 1.16942 1.17272 1.17894 1.18279 1.19077 1.19160 1.19670 1.20358 1.20475 1.20856 1.21151 1.21510 1.22036 1.22450 1.22716 1.23313 1.23627 1.23670 1.24058 1.24198 1.24565 1.24894 1.25759 1.25894 1.26400 1.26707 1.27060 1.27440 1.28000 1.28124 1.28305 1.28675 1.29002 1.29764 1.29828 1.30250 1.31322 1.31379 1.31626 1.32449 1.32867 1.32922 1.32960 1.33556 1.33758 1.34480 1.34675 1.35197 1.35702 1.36019 1.37063 1.37345 1.37628 1.38219 1.38297 1.38877 1.39310 1.39628 1.39880 1.40337 1.40387 1.40769 1.41637 1.41890 1.41960 1.42353 1.42776 1.43218 1.43930 1.44040 1.44783 1.45178 1.45750 1.46477 1.46813 1.46829 1.47016 1.47873 1.48045 1.48571 1.49055 1.49375 1.49783 1.49867 1.50518 1.50819 1.51449 1.51798 1.51980 1.52570 1.52773 1.53827 1.53982 1.55263 1.55468 1.55908 1.56605 1.57847 1.58568 1.58995 1.59556 1.59719 1.60657 1.61242 1.61464 1.62128 1.62316 1.63106 1.64265 1.64533 1.64846 1.65130 1.65317 1.66491 1.66658 1.67283 1.68125 1.68439 1.69018 1.69609 1.69908 1.70829 1.71141 1.71935 1.72227 1.73366 1.73758 1.73930 1.75333 1.75673 1.76556 1.76946 1.77406 1.78103 1.78978 1.79294 1.79901 1.80294 1.81672 1.82208 1.83336 1.84005 1.84199 1.84904 1.86051 1.86268 1.87192 1.87694 1.88273 1.89054 1.89552 1.91056 1.91609 1.92055 1.92751 1.93603 1.94459 1.94751 1.95136 1.95951 1.96710 1.97229 1.98159 1.98365 1.99089 1.99764 2.00197 2.01213 2.02077 2.02805 2.03279 2.03910 2.05089 2.05497 2.06371 2.07624 2.08243 2.08909 2.09265 2.10722 2.11396 2.11673 2.12713 2.13060 2.14297 2.14912 2.15564 2.16154 2.17187 2.17523 2.18019 2.19154 2.20795 2.21200 2.22463 2.22708 2.24368 2.24798 2.25468 2.26034 2.26906 2.29657 2.30482 2.31315 2.32092 2.33156 2.34087 2.34328 2.36781 2.37978 2.38331 2.39206 2.39917 2.40603 2.42088 2.43519 2.43782 2.46223 2.46635 2.47630 2.48280 2.48478 2.48976 2.50077 2.50699 2.52620 2.53674 2.55032 2.55665 2.56502 2.57456 2.58130 2.58599 2.60242 2.60607 2.62484 2.62935 2.63308 2.64139 2.65658 2.66936 2.67423 2.68314 2.69887 2.70779 2.71607 2.71963 2.73008 2.74308 2.75745 2.76057 2.77287 2.77756 2.78973 2.79328 2.79921 2.81207 2.81280 2.81529 2.83027 2.83196 2.83991 2.84295 2.85326 2.85716 2.86210 2.87062 2.87506 2.87664 2.87880 2.88844 2.89392 2.89454 2.90288 2.90824 2.91205 2.91574 2.92027 2.92859 2.93418 2.93974 2.94763 2.95657 2.95927 2.96592 2.97190 2.97814 2.98612 2.98818 2.99432 3.00224 3.00475 3.01487 3.02198 3.02571 3.03870 3.04674 3.05017 3.05805 3.06365 3.06443 3.08499 3.09018 3.09522 3.10695 3.11951 3.12595 3.12763 3.13780 3.14266 3.15040 3.15724 3.16833 3.17310 3.18490 3.18984 3.19656 3.20746 3.21411 3.21556 3.23304 3.23374 3.23701 3.24426 3.24855 3.26676 3.26890 3.27815 3.28275 3.29036 3.29568 3.30467 3.30808 3.31399 3.31939 3.32228 3.32839 3.33186 3.33830 3.34643 3.34890 3.35999 3.36739 3.37262 3.37831 3.38608 3.39121 3.39820 3.40420 3.40941 3.42596 3.43139 3.44045 3.44496 3.45651 3.46635 3.47335 3.48160 3.48793 3.49233 3.50446 3.51198 3.51847 3.53401 3.54059 3.54396 3.55255 3.55635 3.56043 3.56749 3.57405 3.58379 3.59049 3.59395 3.59497 3.60827 3.61123 3.61610 3.63507 3.63683 3.64204 3.65105 3.66315 3.67486 3.68137 3.68396 3.69418 3.70081 3.71062 3.71705 3.72317 3.74039 3.74501 3.75642 3.76446 3.76716 3.77772 3.77896 3.79583 3.80629 3.81432 3.81838 3.83039 3.84432 3.85658 3.87081 3.88926 3.89400 3.90723 3.91518 3.92529 3.93712 3.94333 3.95174 3.96222 3.97511 3.98479 3.99588 4.01141 4.01761 4.03135 4.04801 4.05634 4.06294 4.07185 4.08576 4.09305 4.10431 4.12135 4.12500 4.12805 4.15293 4.15423 4.16322 4.16684 4.17515 4.18131 4.19212 4.19743 4.20936 4.21303 4.22128 4.23309 4.24250 4.24982 4.25134 4.26277 4.27803 4.27869 4.28893 4.30340 4.30527 4.32593 4.32897 4.34117 4.34597 4.35831 4.36400 4.37403 4.38049 4.38739 4.39216 4.40033 4.40864 4.41629 4.41979 4.43091 4.43660 4.44314 4.44912 4.46201 4.46796 4.47988 4.49453 4.50007 4.50260 4.50973 4.51686 4.52933 4.53267 4.54678 4.56761 4.57984 4.58432 4.59727 4.60682 4.62951 4.63508 4.64398 4.65019 4.65560 4.65967 4.67160 4.67699 4.68110 4.68526 4.69456 4.69940 4.70851 4.71464 4.71737 4.72334 4.74089 4.74591 4.75858 4.76564 4.76703 4.77923 4.79277 4.80085 4.80600 4.80795 4.81954 4.83425 4.83981 4.84916 4.89344 4.90334 4.91343 4.91827 4.92210 4.92673 4.93026 4.95319 4.96974 4.98234 4.99204 5.00467 5.03773 5.04941 5.08612 5.11878 5.12255 5.13676 5.15289 5.16299 5.16775 5.18033 5.18739 5.19245 5.20731 5.24012 5.25861 5.27486 5.31343 5.32160 5.36807 5.38806 5.39887 5.41217 5.45588 5.47464 5.50249 5.50757 5.52841 5.54898 5.57875 5.61647 5.63912 5.64622 5.66544 5.67887 5.72405 5.76696 5.77742 5.80271 5.81799 5.85562 5.88979 5.89512 5.92247 5.93275 5.94230 5.94697 5.96614 5.97553 6.00701 6.03652 6.05522 6.08322 6.08774 6.18429 6.22209 6.25915 6.27957 6.30854 6.34190 6.40572 6.48217 6.48678 6.49170 6.52536 6.53110 6.53274 6.58050 6.58953 6.59251 6.59488 6.60424 6.61313 6.62506 6.63706 6.67007 6.68025 6.72699 6.73602 6.73953 6.75903 6.78059 6.83094 6.83942 6.85097 6.89737 6.90073 6.91980 6.93672 7.03380 7.04232 7.05869 7.07268 7.09673 7.10314 7.10344 7.11575 7.14517 7.16583 7.16990 7.18375 7.19574 7.20966 7.22202 7.24852 7.26045 7.27842 7.28174 7.28646 7.29308 7.30728 7.32741 7.33208 7.33531 7.33891 7.35125 7.35312 7.36074 7.37020 7.37641 7.37912 7.38390 7.40838 7.41402 7.43112 7.43508 7.43900 7.45571 7.45903 7.47425 7.47549 7.48571 7.48964 7.50262 7.51167 7.53438 7.53581 7.55167 7.56438 7.59499 7.61497 7.62867 7.64177 7.66137 7.66568 7.67542 7.68180 7.69356 7.71087 7.75079 7.75655 7.77026 7.78648 7.81183 7.83080 7.85332 7.88115 7.91792 7.92412 7.93721 7.95170 7.96218 7.96566 7.97935 7.98489 8.00949 8.02742 8.04255 8.07026 8.08552 8.10198 8.12063 8.15841 8.16077 8.17782 8.20179 8.23745 8.27578 8.29698 8.31490 8.31681 8.32405 8.35170 8.37781 8.42416 8.44466 8.48067 8.49113 8.51114 8.53894 8.61319 8.65557 8.86990 8.89176 8.98604 9.09585 9.12760 9.39649 10.36590 10.39154 10.46611 10.48491 10.51593 10.53544 10.56057 10.64923 10.66367 10.69710 10.84339 10.95597 10.99790 11.08144 11.16947 11.25356 11.41347 11.52597 11.60115 11.66218 14.43375 14.47916 14.51955 14.54101 14.67398 14.68713 14.84155 14.88138 15.09235 15.13159 19.29078 19.30022 19.31622 19.35352 19.35450 19.35935 19.37142 19.37739 19.39993 19.45529 19.45960 19.46254 19.61875 19.84425 19.85814 24.07541 24.29363 24.41981 24.44987 24.56129 24.75330 24.88699 24.96793 25.01549 25.07311 25.17255 25.19153 25.19925 25.36672 25.41779 25.47070 25.54180 25.54734 25.75126 25.79426 36.13247 36.21660 36.27108 36.34007 50.45999 50.48468 66.96554 67.03581 67.05407 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 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.517827 -0.530518 -0.467769 -0.866823 -0.900806 -0.506838 -0.989198 -0.967469 -0.987718 0.692391 0.764729 -0.384822 0.099404 0.357510 0.992092 0.069303 0.354998 0.630327 -0.783297 -0.030160 -0.303502 -0.255406 0.302853 -0.315469 -0.509006 0.058364 0.281235 1.677229 0.654235 0.218642 0.202072 0.202580 0.214577 0.152238 0.170417 0.153495 0.172555 0.153336 0.157305 0.182135 0.230624 0.171979 -0.00000 12.0226 6.8557 3.5654 14.2919 -171.0582 -158.8732 -163.8208 35.0983 -0.6112 -8.1407 -6.4741 5.7109 0.7633 35.0983 -0.6112 -8.1407 38.4559 113.3728 6.2297 35.4425 76.1672 102.4731 -19.5949 1.4278 -27.9378 -2.0581 -13667.4706 -3027.2898 -1463.5882 714.3192 20.7556 378.1728 -111.5341 126.9290 -47.6879 -2562.8180 -2247.4844 -815.4409 -128.1604 -23.7902 20.9134 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-11-07T00:00:00.000 0 Single Point Triflumezopyrim CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.5281769 RMSD=3.861e-09 Dipole=-4.4948909,-2.4249733,2.3519916 Quadrupole=-8.0092983,9.6540485,-1.6447502,24.6331955,-6.7698167,2.4252692 PG=C01 [X(C20H13F3N4O2)] 0 4.3506605682 -0.0499249293 -2.574026254 0 5.8551434236 1.2936874475 -1.7596682542 0 5.6961227323 -0.7405409402 -1.0155786161 0 -0.6518747163 1.9724549463 0.952720308 0 1.3297044883 -2.3006855853 0.593023866 0 -1.9259599682 0.0765984156 1.0437487881 0 -0.9651219047 -2.048999359 0.7605945348 0 -6.0600645709 1.5752434102 -0.9795247676 0 -4.0921357566 1.5938174625 -2.32133934 0 -2.0785294484 -1.2692146677 0.9235348913 0 0.4902698958 -0.0896300298 0.777420576 0 -3.1057978998 0.9302920214 1.2737192573 0 -0.6602611142 0.7367392267 0.924845941 0 0.4135020827 -1.4848508717 0.7019853123 0 1.8257976416 0.5514832387 0.6953440433 0 -3.3402660648 -1.9001450426 0.954224859 0 -1.0693174089 -3.4097858349 0.64418821 0 -3.9235335832 1.1863785738 0.0309595276 0 2.732299718 0.1845918802 -0.3063459244 0 -3.4365648163 -3.2663575238 0.83490189 0 2.2164313722 1.5306812049 1.6205312296 0 -2.2769983245 -4.0426156641 0.6786791139 0 3.9877908193 0.7858822744 -0.3744249486 0 3.4733646923 2.125071928 1.5487882614 0 4.3720708206 1.7561676263 0.5516453374 0 -5.3090198403 1.314521998 0.0960168469 0 -3.3568660215 1.3376128747 -1.2335331425 0 4.9583228738 0.333633558 -1.4235721172 0 -5.4099045596 1.7033122845 -2.1382401025 0 -2.7208806708 1.8741781477 1.6549898984 0 -3.7195821568 0.4907883484 2.0601053057 0 -4.2346384385 -1.3086976859 1.0617651867 0 -0.1256486188 -3.918917356 0.5244186868 0 2.4553915059 -0.5667326425 -1.0338014822 0 -4.4125387025 -3.7360155974 0.858633063 0 1.5293650859 1.8267105382 2.4031321923 0 -2.3193561251 -5.1186981702 0.5817181159 0 3.7553961611 2.8783911765 2.2755078119 0 5.3510784678 2.2153342606 0.4934965514 0 -5.8311864182 1.2014906713 1.0424759021 0 -2.2855473091 1.2477191525 -1.3821370992 0 -6.0107190971 1.9138749028 -3.0167424087