Gaussian 16 GINC-CIBELES01 ALCAMI Optimization thiazopyr CONF17 gas EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 102 102 682 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H17F5N2O2S)] C1[X(C16H17F5N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 379.24041599999975 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1567,-.6486,1.5014;2.8707,1.9827,-.7244;1.4953,3.6039,-.4313;2.3354,2.5918,1.2706;-3.7314,1.5783,1.089;-3.4129,2.081,-1.0153;-3.5827,-.808,-.5363;-2.9726,-1.5427,1.4884;-.4812,2.0291,.1023;2.6846,-1.0588,-1.0386;-.1551,-2.2381,.3192;-.7377,-3.0142,-.8763;-.2711,-.742,.224;.8635,.0662,.0835;-1.5148,-.1058,.2742;.6976,1.4482,.0527;-.4459,-4.4983,-.6867;-.2103,-2.5168,-2.2157;2.2073,-.5538,.0095;-1.5639,1.2812,.1914;4.5792,-1.1886,.5079;3.966,-1.6854,-.8126;1.8627,2.4187,.0324;-2.7644,-.902,.4979;-2.836,2.0912,.2076;-4.8549,-1.4343,-.4086;.8927,-2.5169,.4321;-.654,-2.5669,1.2328;-1.8248,-2.8941,-.8793;-.8309,-4.8674,.2649;.629,-4.6909,-.7088;-.901,-5.0913,-1.4806;.877,-2.5774,-2.2679;-.4841,-1.478,-2.4031;-.6227,-3.1128,-3.031;5.1281,-1.9679,1.0323;5.2417,-.3375,.3529;4.6311,-1.4826,-1.6522;3.8076,-2.7684,-.7869;-2.6182,3.1237,.4859;-4.7571,-2.5132,-.2866;-5.3858,-1.2166,-1.3303;-5.4094,-1.0307,.438; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485061/Gau-607224.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485061/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 thiazopyr CONF17 gas 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 32 19 19 19 19 19 16 16 14 14 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 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 2 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 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 20 21 21 21 22 22 25 26 26 26 19 21 23 23 23 25 25 24 26 24 16 20 19 22 12 13 27 28 17 18 29 14 15 16 19 20 24 23 30 31 32 33 34 35 25 22 36 37 38 39 40 41 42 43 1.7709 1.8172 1.3337 1.3247 1.3366 1.357 1.3522 1.3221 1.4238 1.1979 1.3151 1.3189 1.2575 1.4442 1.5398 1.5036 1.0902 1.0916 1.5243 1.523 1.0938 1.4001 1.3979 1.3923 1.4818 1.3903 1.4985 1.5165 1.091 1.0923 1.0904 1.0902 1.0905 1.0909 1.5082 1.5383 1.088 1.0897 1.0901 1.0949 1.0913 1.0901 1.0857 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 24 16 19 12 12 12 13 13 27 11 11 11 17 17 18 11 11 14 13 13 16 13 13 20 9 9 14 12 12 12 30 30 31 12 12 12 33 33 34 1 1 10 9 9 15 1 1 1 22 22 36 10 10 10 21 21 38 2 2 2 3 3 4 7 7 8 5 5 5 6 6 20 7 7 7 41 41 42 1 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 26 20 22 13 27 28 27 28 28 17 18 29 18 29 29 14 15 15 16 19 19 20 24 24 14 23 23 30 31 32 31 32 32 33 34 35 34 35 35 10 14 14 15 25 25 22 36 37 36 37 37 21 38 39 38 39 39 3 4 16 4 16 16 8 15 15 6 20 40 20 40 40 41 42 43 42 43 43 88.5648 116.8459 119.2011 112.3717 115.037 108.37 108.9701 109.5827 108.5093 105.9915 108.7688 112.7799 108.8352 111.167 107.3042 107.8133 121.2127 121.2768 117.5104 118.5956 119.8946 121.4871 118.8999 120.3623 120.6325 122.9858 113.9875 122.9529 111.7406 110.9489 111.0427 107.7742 107.6856 107.462 111.6681 112.0401 110.3604 107.1706 108.111 107.2869 118.5015 117.8068 123.6334 122.7365 112.8654 124.395 104.6709 110.1379 108.76 112.5575 111.8696 108.7366 110.3567 109.8852 107.7255 110.9684 110.9106 106.8839 107.6622 107.5034 112.2765 107.8499 111.3543 110.0095 125.2577 111.1946 123.5454 107.6422 111.1316 108.8841 110.2459 108.8377 110.0322 111.4255 105.8188 111.1935 109.7149 108.9819 109.6587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 26 26 24 24 24 20 20 16 16 22 22 19 19 19 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 11 11 15 15 11 11 14 14 13 13 19 19 13 13 16 16 13 13 24 24 13 13 20 20 9 9 9 14 14 14 9 9 9 15 15 15 1 1 1 36 36 36 37 37 37 1 1 1 1 1 7 7 7 7 7 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 21 21 21 24 24 26 26 26 16 16 20 20 19 19 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 10 14 22 36 37 8 15 41 42 43 14 23 15 25 1 14 21 38 39 17 18 29 17 18 29 17 18 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 19 16 19 20 24 20 24 9 23 9 23 1 10 1 10 9 25 9 25 7 8 7 8 2 3 4 2 3 4 5 6 40 5 6 40 10 38 39 10 38 39 10 38 39 11.7302 -170.9468 -19.2161 -140.4385 100.4915 5.2933 -175.2333 -62.9004 177.9017 58.897 0.3078 -176.6509 1.891 -178.7204 1.6402 -175.5158 -17.6322 -140.3225 103.583 175.4982 51.6953 -67.8966 52.4803 -71.3226 169.0855 -62.4242 173.7729 54.181 -112.801 67.2792 9.5671 -170.3526 124.8732 -55.0466 55.9526 -64.3501 176.2069 -179.2898 60.4075 -59.0354 -61.6291 178.0682 58.6252 57.9193 -62.316 178.1995 -64.5486 175.2161 55.7316 178.1001 57.8648 -61.6197 -177.5406 0.7545 2.382 -179.3228 179.539 3.2465 -0.3836 -176.6761 -2.4672 174.2211 179.266 -4.0457 -96.4741 80.7002 81.7705 -101.0551 -1.8337 178.849 174.4485 -4.8688 -117.5584 61.9256 66.2138 -114.3022 -144.5964 -23.7854 95.7287 38.4438 159.2548 -81.2311 -140.1367 100.5967 -19.4559 39.2401 -80.0266 159.9208 24.3862 146.4402 -94.9148 143.9977 -93.9483 24.6967 -93.2144 28.8396 147.4846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 708 A 682 A 1086 708 2824.8103758542 43 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= 682 RedAO= T EigKep= 1.11D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.41D-07 NBFU= 677 Berny optimization. local minimum Step number 13 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00180 0.00320 0.00445 0.00473 0.00679 0.00944 0.01094 0.01215 0.01364 0.01573 0.01641 0.01733 0.01806 0.01978 0.02012 0.02134 0.02428 0.02437 0.02702 0.02855 0.03671 0.04405 0.04666 0.04827 0.04940 0.05268 0.05368 0.05523 0.05534 0.05576 0.05601 0.05626 0.05908 0.06387 0.07669 0.09555 0.10164 0.10343 0.10577 0.10658 0.10764 0.10832 0.11468 0.11563 0.12290 0.13330 0.14796 0.15945 0.15995 0.16000 0.16002 0.16008 0.16010 0.16027 0.16125 0.16160 0.16991 0.17990 0.21509 0.22074 0.23117 0.23681 0.23808 0.24076 0.24397 0.24651 0.24937 0.24982 0.24991 0.24996 0.25001 0.25075 0.25148 0.25528 0.26253 0.26806 0.27970 0.28521 0.28844 0.29845 0.29979 0.30190 0.30903 0.31786 0.32009 0.33026 0.34175 0.34368 0.34501 0.34577 0.34636 0.34689 0.34703 0.34732 0.34743 0.34754 0.34782 0.34819 0.34827 0.34857 0.34978 0.35051 0.35220 0.35306 0.37218 0.38849 0.40092 0.40851 0.45447 0.47790 0.50492 0.53341 0.53907 0.54532 0.57373 0.58545 0.59442 0.61247 0.61535 0.61892 0.76833 1.06096 -2.80934163e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.40098 3.47923 2.54946 2.53344 2.55783 2.59701 2.58873 2.52514 2.72836 2.27874 2.50703 2.51110 2.39028 2.76520 2.93107 2.85455 2.06049 2.06412 2.89691 2.89588 2.07045 2.66285 2.65549 2.64602 2.81514 2.64228 2.84496 2.88949 2.06691 2.07003 2.06629 2.06490 2.06537 2.06650 2.86756 2.91876 2.05854 2.06166 2.06306 2.07389 2.06095 2.06195 2.05410 2.06110 1.53581 2.02455 2.07298 1.95885 1.99323 1.89485 1.89705 1.91483 1.88857 1.87154 1.90448 1.96194 1.88733 1.94443 1.87920 1.88368 2.12208 2.10796 2.05307 2.06620 2.08550 2.13068 2.07644 2.09357 2.11201 2.15292 1.96951 2.15960 1.94532 1.93195 1.93438 1.88475 1.88633 1.87881 1.93951 1.95090 1.92610 1.86886 1.89470 1.88138 2.06624 2.05107 2.16501 2.14467 1.96733 2.17104 1.82526 1.91713 1.88759 1.96671 1.95210 1.91174 1.92253 1.91256 1.87323 1.94101 1.93665 1.87605 1.87038 1.87074 1.97290 1.87627 1.94559 1.92361 2.18190 1.93881 2.16240 1.86976 1.94232 1.89676 1.93495 1.89043 1.92774 1.92463 1.83756 1.91622 1.93742 1.91192 1.93509 0.21610 -2.96823 -0.36474 -2.47947 1.71806 0.09090 -3.06348 -1.06177 3.13038 1.04648 -0.01452 -3.10622 0.01088 3.13496 0.03946 -3.05640 -0.34337 -2.48414 1.76692 -3.11469 1.00231 -1.07534 1.02597 -1.14021 3.06532 -1.00438 3.11263 1.03497 -1.94909 1.17887 0.18253 -2.97270 2.21908 -0.93614 0.99602 -1.10205 3.09773 -3.11071 1.07441 -1.00900 -1.04849 3.13663 1.05322 1.02857 -1.05822 3.13141 -1.11530 3.08109 0.98754 3.10835 1.02156 -1.07199 3.13453 -0.04921 0.00616 3.10560 -3.13793 0.05523 -0.00945 -3.09947 0.00597 3.09226 -3.09233 -0.00603 -1.66904 1.42718 1.42878 -1.75818 0.00111 -3.12091 3.09057 -0.03145 -2.10696 1.02202 1.08727 -2.06694 -2.72532 -0.61710 1.46492 0.46639 2.57461 -1.62655 -2.47960 1.72439 -0.37120 0.64417 -1.43502 2.75257 0.46784 2.59180 -1.60400 2.54944 -1.60978 0.47760 -1.57092 0.55304 2.64042 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 0.00004 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 -0.00000 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00003 -0.00002 0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00003 0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00006 0.00011 0.00014 0.00013 -0.00006 0.00001 0.00003 0.00003 0.00002 0.00004 0.00004 -0.00001 -0.00003 -0.00009 -0.00004 0.00018 0.00023 0.00022 -0.00021 -0.00021 -0.00020 -0.00018 -0.00017 -0.00017 -0.00020 -0.00019 -0.00019 0.00000 -0.00002 -0.00004 -0.00007 -0.00001 -0.00003 -0.00017 -0.00017 -0.00017 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00018 -0.00037 -0.00038 -0.00034 -0.00035 -0.00036 -0.00033 -0.00037 -0.00038 -0.00034 -0.00004 0.00000 -0.00001 0.00003 0.00006 0.00004 0.00003 0.00002 -0.00002 -0.00003 -0.00006 -0.00007 0.00004 -0.00001 0.00008 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00005 0.00012 0.00003 0.00010 -0.00015 -0.00016 -0.00018 -0.00015 -0.00016 -0.00017 0.00008 0.00010 0.00009 0.00006 0.00007 0.00007 -0.00018 -0.00024 -0.00022 -0.00023 -0.00029 -0.00027 -0.00019 -0.00025 -0.00023 -0.00007 0.00001 -0.00004 -0.00006 -0.00002 -0.00002 -0.00002 -0.00003 0.00007 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00006 0.00006 -0.00003 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00004 0.00000 -0.00005 0.00003 0.00005 -0.00000 0.00003 0.00008 0.00005 -0.00002 -0.00002 0.00000 -0.00003 0.00008 -0.00001 0.00005 0.00003 -0.00005 0.00001 -0.00003 0.00001 -0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00006 0.00006 0.00006 0.00008 0.00008 0.00008 0.00004 0.00004 0.00005 -0.00001 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00002 -0.00004 -0.00003 -0.00004 -0.00011 -0.00002 -0.00009 0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00008 0.00011 -0.00001 0.00001 0.00009 -0.00006 0.00002 0.00002 -0.00004 0.00001 -0.00006 -0.00001 -0.00005 -0.00000 -0.00003 -0.00010 -0.00007 -0.00006 0.00002 0.00004 0.00006 -0.00014 -0.00018 -0.00015 -0.00008 -0.00012 -0.00009 -0.00005 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00009 0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00010 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00005 -0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00004 0.00004 -0.00002 -0.00005 0.00002 0.00001 0.00003 -0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00003 0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00003 -0.00005 0.00003 -0.00003 -0.00002 -0.00004 0.00002 0.00005 0.00002 -0.00006 -0.00004 0.00015 0.00014 0.00016 0.00003 0.00006 0.00001 0.00001 0.00002 0.00001 0.00013 -0.00002 0.00002 -0.00006 -0.00009 0.00018 0.00021 0.00023 -0.00022 -0.00024 -0.00020 -0.00018 -0.00020 -0.00017 -0.00017 -0.00019 -0.00015 0.00002 -0.00002 -0.00004 -0.00009 -0.00002 -0.00006 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00013 -0.00014 -0.00014 -0.00038 -0.00040 -0.00035 -0.00039 -0.00042 -0.00037 -0.00039 -0.00041 -0.00036 -0.00008 -0.00011 -0.00004 -0.00006 0.00007 0.00007 0.00003 0.00002 0.00002 -0.00012 0.00005 -0.00009 0.00005 0.00008 0.00002 0.00005 -0.00000 -0.00004 0.00000 -0.00004 0.00004 0.00007 0.00003 0.00006 -0.00025 -0.00023 -0.00024 -0.00013 -0.00011 -0.00011 -0.00006 -0.00008 -0.00006 -0.00002 -0.00004 -0.00002 -0.00023 -0.00025 -0.00027 -0.00025 -0.00027 -0.00029 -0.00022 -0.00024 -0.00026 3.40090 3.47925 2.54943 2.53341 2.55780 2.59702 2.58876 2.52511 2.72846 2.27872 2.50705 2.51110 2.39025 2.76518 2.93110 2.85452 2.06049 2.06411 2.89689 2.89589 2.07044 2.66285 2.65548 2.64600 2.81514 2.64228 2.84495 2.88945 2.06691 2.07002 2.06629 2.06489 2.06537 2.06650 2.86750 2.91876 2.05854 2.06164 2.06306 2.07387 2.06094 2.06193 2.05409 2.06109 1.53583 2.02455 2.07302 1.95889 1.99321 1.89481 1.89707 1.91484 1.88860 1.87154 1.90450 1.96191 1.88735 1.94445 1.87920 1.88365 2.12205 2.10798 2.05308 2.06621 2.08550 2.13067 2.07643 2.09356 2.11202 2.15287 1.96949 2.15966 1.94532 1.93196 1.93439 1.88475 1.88632 1.87880 1.93955 1.95088 1.92611 1.86887 1.89469 1.88134 2.06625 2.05104 2.16504 2.14465 1.96735 2.17104 1.82528 1.91709 1.88758 1.96673 1.95211 1.91175 1.92254 1.91254 1.87324 1.94099 1.93668 1.87604 1.87037 1.87073 1.97293 1.87628 1.94560 1.92358 2.18190 1.93880 2.16240 1.86976 1.94233 1.89673 1.93498 1.89039 1.92777 1.92460 1.83754 1.91618 1.93744 1.91196 1.93511 0.21603 -2.96826 -0.36459 -2.47933 1.71822 0.09093 -3.06342 -1.06176 3.13039 1.04650 -0.01452 -3.10610 0.01086 3.13498 0.03940 -3.05649 -0.34319 -2.48393 1.76715 -3.11491 1.00208 -1.07554 1.02579 -1.14041 3.06516 -1.00455 3.11244 1.03482 -1.94907 1.17885 0.18248 -2.97279 2.21906 -0.93621 0.99591 -1.10216 3.09762 -3.11082 1.07429 -1.00912 -1.04862 3.13649 1.05308 1.02819 -1.05863 3.13106 -1.11570 3.08067 0.98717 3.10797 1.02115 -1.07235 3.13445 -0.04932 0.00612 3.10554 -3.13786 0.05529 -0.00942 -3.09945 0.00599 3.09215 -3.09228 -0.00612 -1.66900 1.42726 1.42881 -1.75813 0.00111 -3.12095 3.09057 -0.03149 -2.10692 1.02208 1.08730 -2.06688 -2.72557 -0.61733 1.46469 0.46626 2.57450 -1.62667 -2.47966 1.72431 -0.37126 0.64415 -1.43507 2.75255 0.46762 2.59155 -1.60427 2.54919 -1.61006 0.47731 -1.57114 0.55279 2.64016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.001647 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.392073e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 20 21 21 21 22 22 25 26 26 26 19 21 23 23 23 25 25 24 26 24 16 20 19 22 12 13 27 28 17 18 29 14 15 16 19 20 24 23 30 31 32 33 34 35 25 22 36 37 38 39 40 41 42 43 1.7997 1.8411 1.3491 1.3406 1.3535 1.3743 1.3699 1.3362 1.4438 1.2059 1.3267 1.3288 1.2649 1.4633 1.5511 1.5106 1.0904 1.0923 1.533 1.5324 1.0956 1.4091 1.4052 1.4002 1.4897 1.3982 1.5055 1.5291 1.0938 1.0954 1.0934 1.0927 1.0929 1.0935 1.5174 1.5445 1.0893 1.091 1.0917 1.0975 1.0906 1.0911 1.087 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 24 16 19 12 12 12 13 13 27 11 11 11 17 17 18 11 11 14 13 13 16 13 13 20 9 9 14 12 12 12 30 30 31 12 12 12 33 33 34 1 1 10 9 9 15 1 1 1 22 22 36 10 10 10 21 21 38 2 2 2 3 3 4 7 7 8 5 5 5 6 6 20 7 7 7 41 41 42 1 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 26 20 22 13 27 28 27 28 28 17 18 29 18 29 29 14 15 15 16 19 19 20 24 24 14 23 23 30 31 32 31 32 32 33 34 35 34 35 35 10 14 14 15 25 25 22 36 37 36 37 37 21 38 39 38 39 39 3 4 16 4 16 16 8 15 15 6 20 40 20 40 40 41 42 43 42 43 43 87.9952 115.9979 118.773 112.2337 114.2037 108.5672 108.6929 109.7116 108.2069 107.2315 109.1189 112.4106 108.1359 111.4078 107.6704 107.9271 121.5862 120.7773 117.6321 118.3844 119.4905 122.0791 118.971 119.9525 121.009 123.3531 112.8448 123.7361 111.4585 110.6924 110.8315 107.9883 108.0787 107.6478 111.1258 111.7784 110.3573 107.0777 108.5582 107.7949 118.387 117.5179 124.0459 122.8804 112.7198 124.3915 104.5799 109.8436 108.1508 112.6843 111.8473 109.5349 110.1527 109.5816 107.3279 111.2115 110.9621 107.4899 107.1649 107.1853 113.0389 107.5021 111.4742 110.215 125.0135 111.0855 123.8966 107.1294 111.2866 108.6761 110.8646 108.3138 110.4515 110.2732 105.2847 109.7915 111.0059 109.5447 110.8724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 26 26 24 24 24 20 20 16 16 22 22 19 19 19 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 11 11 15 15 11 11 14 14 13 13 19 19 13 13 16 16 13 13 24 24 13 13 20 20 9 9 9 14 14 14 9 9 9 15 15 15 1 1 1 36 36 36 37 37 1 1 1 1 1 7 7 7 7 7 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 19 19 21 21 21 24 24 26 26 26 16 16 20 20 19 19 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 22 22 22 22 10 14 22 36 37 8 15 41 42 43 14 23 15 25 1 14 21 38 39 17 18 29 17 18 29 17 18 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 19 16 19 20 24 20 24 9 23 9 23 1 10 1 10 9 25 9 25 7 8 7 8 2 3 4 2 3 4 5 6 40 5 6 40 10 38 39 10 38 39 10 38 12.3815 -170.0669 -20.8981 -142.0633 98.4374 5.2083 -175.5243 -60.8347 179.3574 59.9588 -0.8321 -177.9734 0.6233 179.62 2.2607 -175.1186 -19.6736 -142.3308 101.237 -178.4588 57.4283 -61.6125 58.7838 -65.3291 175.6301 -57.5467 178.3404 59.2996 -111.6745 67.5444 10.458 -170.3231 127.144 -53.6371 57.0676 -63.1428 177.4866 -178.2306 61.559 -57.8116 -60.0739 179.7157 60.3451 58.9326 -60.6317 179.4165 -63.9023 176.5335 56.5817 178.0955 58.5312 -61.4205 179.5953 -2.8196 0.3528 177.9379 -179.7903 3.1643 -0.5414 -177.5868 0.3419 177.1736 -177.1773 -0.3456 -95.6292 81.7711 81.8633 -100.7363 0.0635 -178.815 177.0766 -1.8019 -120.72 58.5572 62.2959 -118.4269 -156.1491 -35.357 83.9339 26.7223 147.5144 -93.1946 -142.0706 98.8002 -21.2682 36.9084 -82.2208 157.7107 26.8055 148.4994 -91.9025 146.0722 -92.2338 27.3642 -90.0073 31.6867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0538327337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1567,-.6486,1.5014;2.8707,1.9827,-.7244;1.4953,3.6039,-.4313;2.3354,2.5918,1.2706;-3.7314,1.5783,1.089;-3.4129,2.081,-1.0153;-3.5827,-.808,-.5363;-2.9726,-1.5427,1.4884;-.4812,2.0291,.1024;2.6846,-1.0588,-1.0386;-.1551,-2.2381,.3192;-.7377,-3.0142,-.8763;-.2711,-.742,.224;.8635,.0662,.0835;-1.5148,-.1058,.2742;.6976,1.4482,.0527;-.4459,-4.4983,-.6867;-.2103,-2.5168,-2.2157;2.2073,-.5538,.0095;-1.5639,1.2812,.1914;4.5792,-1.1886,.5079;3.966,-1.6854,-.8126;1.8628,2.4187,.0324;-2.7644,-.902,.4979;-2.836,2.0912,.2076;-4.8549,-1.4343,-.4086;.8927,-2.5169,.4321;-.6539,-2.5669,1.2328;-1.8248,-2.8941,-.8793;-.8309,-4.8675,.2649;.629,-4.6909,-.7088;-.901,-5.0913,-1.4806;.877,-2.5774,-2.2679;-.4841,-1.478,-2.4031;-.6227,-3.1128,-3.031;5.1281,-1.9679,1.0323;5.2417,-.3375,.3529;4.6311,-1.4826,-1.6522;3.8076,-2.7684,-.7869;-2.6182,3.1237,.4859;-4.7571,-2.5132,-.2866;-5.3858,-1.2166,-1.3303;-5.4094,-1.0307,.438; 0.000000 3.458327 0.000000 4.957740 2.146082 0.000000 3.350836 2.153511 2.150943 0.000000 7.250799 6.858543 5.807997 6.153503 0.000000 7.546106 6.291119 5.172127 6.207169 2.186829 0.000000 7.042454 7.033471 6.727670 7.060218 2.891020 2.933338 0.000000 6.194189 7.174291 7.080658 6.731774 3.236636 4.426491 2.238651 0.000000 4.728853 3.452725 2.582910 3.100762 3.426383 3.137908 4.251589 4.570176 0.000000 2.615819 3.063381 4.850105 4.333709 7.255678 6.858420 6.292321 6.214814 4.567202 0.000000 3.858982 5.297169 6.116820 5.516814 5.286450 5.572103 3.811182 3.128744 4.285134 3.361251 0.000000 5.139567 6.165444 6.998774 6.743870 5.823681 5.756468 3.616192 3.571039 5.143785 3.944807 1.539807 0.000000 3.659185 4.265478 4.736648 4.359206 4.255029 4.401831 3.398411 3.088437 2.781708 3.229601 1.503614 2.567396 0.000000 2.789237 2.890437 3.630324 3.155008 4.940685 4.853304 4.573514 4.390750 2.379455 2.416795 2.530392 3.601931 1.400063 0.000000 4.860400 4.959022 4.829079 4.805579 2.900509 3.169750 2.329384 2.380035 2.378138 4.501823 2.529344 3.222816 1.397922 2.392163 0.000000 3.541536 2.368974 2.348917 2.339502 4.550450 4.293865 4.874240 4.947512 1.315133 3.379962 3.793018 4.778729 2.400959 1.392290 2.712699 0.000000 5.708440 7.280458 8.335375 7.863579 7.132447 7.224799 4.845616 4.455441 6.575028 4.664088 2.490992 1.524342 3.869117 4.810666 4.621708 6.100449 0.000000 5.351943 5.653501 6.599639 6.688213 6.331545 5.730359 4.136813 4.722308 5.109990 3.448409 2.550817 1.523025 3.017638 3.620958 3.703295 4.657389 2.513927 0.000000 1.770890 2.722626 4.241151 3.391386 6.401469 6.291179 5.821187 5.476961 3.729392 1.257473 2.917830 3.938403 2.494742 1.481760 3.758320 2.507821 4.804508 3.827479 0.000000 5.265361 4.582201 3.891188 4.252841 2.364730 2.348307 2.994949 3.411971 1.318884 5.003773 3.792922 4.502545 2.401173 2.716651 1.390293 2.271890 5.951752 4.695836 4.197877 0.000000 1.817178 3.807174 5.775793 4.461801 8.778262 8.768295 8.237124 7.623411 6.010468 2.449019 4.852850 5.789399 4.878990 3.944670 6.193828 4.714490 6.134510 5.667502 2.505391 6.628496 0.000000 2.661676 3.829135 5.850249 5.029189 8.574183 8.286998 7.604481 7.311618 5.866206 1.444175 4.309292 4.888164 4.462876 3.673730 5.806501 4.609827 5.233856 4.483430 2.247060 6.355153 1.538319 0.000000 3.638752 1.333742 1.324658 1.336574 5.754714 5.389265 6.355106 6.418233 2.377160 3.730327 5.083242 6.091303 3.818310 2.556400 4.223641 1.516486 7.327450 5.806053 2.992468 3.613992 4.540640 4.688379 0.000000 6.010853 6.447509 6.269892 6.229878 2.726904 3.407110 1.322105 1.197945 3.736411 5.663631 2.936922 3.233816 2.513446 3.777708 1.498508 4.208003 4.439838 4.061390 5.007770 2.510281 7.349156 6.901407 5.714375 0.000000 6.715119 5.783376 4.632183 5.303204 1.357038 1.352187 3.084829 3.855451 2.357960 6.477067 5.093351 5.625196 3.821783 4.219320 2.564487 3.594991 7.066372 5.830979 5.698278 1.508205 8.113690 7.846692 4.713428 3.008064 0.000000 8.273461 8.453444 8.106097 8.410052 3.546936 3.847683 1.423760 2.674578 5.602249 7.575021 4.823223 4.434647 4.678774 5.932441 3.658860 6.273110 5.376256 5.099951 7.129127 4.308663 9.481611 8.833669 7.756704 2.339908 4.109092 0.000000 3.123956 5.049431 6.210678 5.374288 6.211618 6.463296 4.887480 4.123824 4.760566 2.738555 1.090181 2.148854 2.132644 2.606696 3.410997 3.988026 2.640025 2.868435 2.400109 4.529744 3.919144 3.418445 5.045860 3.998382 5.931999 5.908798 0.000000 4.274654 6.078900 6.742919 5.962342 5.164637 5.853927 3.847177 2.547664 4.736152 4.310344 1.091596 2.157635 2.120036 3.249122 2.777987 4.397786 2.730949 3.477305 3.706184 4.089054 5.459897 5.128804 5.712319 2.786762 5.245011 4.650236 1.742347 0.000000 5.960315 6.771704 7.310818 7.212820 5.245130 5.224191 2.749461 2.958035 5.196859 4.871185 2.157509 1.093780 2.874621 4.113139 3.033425 5.107588 2.124106 2.129597 4.746079 4.318311 6.770818 5.916005 6.531113 2.597725 5.201661 3.396134 3.040957 2.437013 0.000000 5.935317 7.848946 8.812458 8.165598 7.116100 7.522397 4.969235 4.139764 6.907352 5.344487 2.715380 2.178486 4.163508 5.219679 4.810565 6.501483 1.090968 3.473437 5.282392 6.192622 6.546878 5.856375 7.771590 4.417875 7.241988 5.332200 2.919588 2.502114 2.488222 0.000000 5.254907 7.040097 8.344508 7.737410 7.845240 7.892383 5.731066 5.264127 6.859274 4.186425 2.772756 2.169639 4.156280 4.828353 5.156164 6.186578 1.092292 2.775279 4.485831 6.425369 5.417552 4.492147 7.253816 5.227585 7.670943 6.385038 2.469346 3.150771 3.046137 1.763762 0.000000 6.715187 8.052278 9.080131 8.779098 7.687436 7.613651 5.140973 5.069423 7.306305 5.414088 3.454905 2.169365 4.713721 5.670941 5.320850 6.904470 1.090378 2.765084 5.698289 6.621435 7.015443 5.977770 8.144133 4.993698 7.627733 5.491430 3.674688 3.714284 2.458156 1.761221 1.759774 0.000000 4.808806 5.210791 6.477935 6.431841 7.055164 6.455456 5.100753 5.477240 5.355662 2.661723 2.805968 2.175850 3.301012 3.538087 4.276910 4.650084 2.817768 1.090214 3.324344 5.186020 4.831099 3.529225 5.587866 4.869957 6.458371 6.133331 2.700750 3.820807 3.054219 3.817907 2.637983 3.178124 0.000000 5.402580 5.103845 5.799219 6.165087 5.663903 4.813510 3.678951 4.619613 4.310087 3.475352 2.845494 2.180652 2.736577 3.222378 3.180094 3.998746 3.474136 1.090487 3.730718 3.938282 5.847543 4.730308 5.159771 3.734596 5.008602 4.804509 3.318667 3.799222 2.474851 4.327501 3.799022 3.752444 1.754900 0.000000 6.395178 6.594591 7.507182 7.732806 6.974564 6.230875 4.505238 5.330381 6.023068 4.373395 3.493974 2.160030 4.042274 4.692035 4.556594 5.661758 2.728844 1.090880 4.878727 5.529635 6.579141 5.292882 6.794057 4.682740 6.516834 5.254119 3.826893 4.298732 2.474442 3.739749 3.074062 2.528991 1.765783 1.756750 0.000000 2.418077 4.877409 6.810552 5.352264 9.542999 9.671345 8.926566 8.124727 6.950232 3.329537 5.337984 6.256599 5.595295 4.819172 6.940521 5.679685 6.358296 6.272923 3.402487 7.486430 1.087962 2.198665 5.559163 7.982095 8.976844 10.100548 4.312783 5.816476 7.270199 6.671318 5.539701 7.240181 5.416166 6.598399 7.133937 0.000000 2.400659 3.487887 5.494022 4.227219 9.204750 9.089696 8.881498 8.379567 6.198010 2.999211 5.721778 6.665452 5.529060 4.404963 6.760923 4.891568 7.123330 6.408665 3.061394 6.997280 1.089675 2.191488 4.372219 8.027278 8.436162 10.184460 4.865127 6.364193 7.615140 7.576593 6.430876 7.980754 5.562043 6.456054 7.317366 1.769937 0.000000 3.579705 3.995960 6.098756 5.514801 9.317330 8.820969 8.316561 8.226980 6.445597 2.084437 5.231115 5.636574 5.300887 4.427810 6.586203 5.193084 5.983504 4.982538 3.081929 7.029526 2.180571 1.090088 5.071591 7.723521 8.484556 9.567205 4.403326 6.118012 6.653441 6.705670 5.215330 6.607244 3.958636 5.169977 5.671020 2.772913 2.388384 0.000000 3.186427 4.843030 6.788132 5.927251 8.902131 8.700799 7.649929 7.256067 6.496223 2.060878 4.148193 4.552748 4.665154 4.178515 6.045104 5.306301 4.592883 4.271777 2.845973 6.797706 2.183451 1.094880 5.599957 6.951625 8.291081 8.772722 3.169459 4.901505 5.634558 5.198826 3.715532 5.295968 3.289091 4.764008 4.978133 2.386235 3.043878 1.755086 0.000000 6.972199 5.735462 4.241857 5.043520 1.997811 1.993093 4.175353 4.786082 2.431479 6.923691 5.902862 6.562490 4.530059 4.651146 3.419358 3.740300 8.011821 6.701664 6.085814 2.143213 8.390424 8.256251 4.558730 4.028389 1.091344 5.155434 6.644300 6.066264 6.221575 8.191608 8.546398 8.619897 7.232101 5.837501 7.432723 9.285970 8.589300 8.851077 8.810698 0.000000 8.324771 8.865049 8.748279 8.876333 4.436692 4.841916 2.085508 2.697582 6.250365 7.619690 4.649881 4.093288 4.850039 6.195330 4.077104 6.749970 4.763143 4.939180 7.240881 4.982220 9.463188 8.778095 8.261222 2.679985 5.013477 1.090112 5.695420 4.375803 3.015776 4.611096 5.825099 4.789818 5.972693 4.879542 4.998528 9.987761 10.252757 9.542806 8.583104 6.078344 0.000000 9.017437 8.875382 8.449518 8.993575 4.049821 3.855562 2.012095 3.724874 6.053221 8.077154 5.578895 5.004237 5.366699 6.534381 4.335034 6.783907 5.965398 5.409272 7.738805 4.812598 10.133071 9.377799 8.222717 3.211341 4.450573 1.085680 6.649564 5.548224 3.962051 6.051480 6.973887 5.928693 6.477133 5.024499 5.401421 10.802232 10.795768 10.025524 9.339216 5.458573 1.779197 0.000000 8.640320 8.887808 8.361263 8.590568 3.169591 3.972498 2.082320 2.702527 5.810539 8.227650 5.392588 5.242838 5.150942 6.378019 4.006310 6.602242 6.158414 6.023465 7.643692 4.493769 9.990090 9.481114 8.058995 2.648845 4.052357 1.089620 6.475071 5.060282 4.249388 5.976105 7.153730 6.363639 7.016668 5.703582 6.267589 10.595849 10.674004 10.265708 9.459042 5.005222 1.774354 1.778179 0.000000 C16H17F5N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.169,.5273,-1.4731;2.9508,-1.835,1.0432;1.671,-3.5527,.9119;2.51,-2.7036,-.8774;-3.6038,-2.0119,-.9681;-3.3253,-2.2447,1.1884;-3.6296,.5539,.3638;-2.9958,1.0773,-1.7185;-.3669,-2.1633,.1453;2.5976,1.2075,.9873;-.2558,2.06,-.5714;-.9147,2.9383,.5082;-.297,.5814,-.3012;.873,-.1407,-.0371;-1.5039,-.1239,-.3057;.7781,-1.5165,.1544;-.6945,4.4035,.15;-.4042,2.6321,1.91;2.1799,.5568,-.0045;-1.4836,-1.492,-.0591;4.53,1.2583,-.5163;3.8512,1.8727,.7199;1.9908,-2.412,.3192;-2.7856,.5703,-.6537;-2.7109,-2.3672,-.01;-4.928,1.0897,.1308;.7792,2.3809,-.6909;-.7424,2.2508,-1.5297;-1.9938,2.7597,.4986;-1.0684,4.6361,-.8482;.3678,4.6564,.1755;-1.2042,5.06,.8559;.6764,2.7584,1.9814;-.6295,1.6092,2.2132;-.872,3.2965,2.6379;5.0539,1.9994,-1.1163;5.2306,.4692,-.2445;4.4994,1.8073,1.5938;3.6377,2.9348,.5611;-2.4314,-3.4117,-.1575;-4.8825,2.1503,-.1167;-5.4753,.9532,1.0585;-5.4343,.559,-.675; 0.2599978 0.1595123 0.1132042 -88.87139 -24.72337 -24.71979 -24.71908 -24.70557 -24.70021 -19.19173 -19.13364 -14.34988 -14.32615 -10.43825 -10.35113 -10.32677 -10.26360 -10.26041 -10.25458 -10.23901 -10.23775 -10.23546 -10.23127 -10.22393 -10.22182 -10.18924 -10.18881 -10.16643 -10.15750 -7.95866 -5.92219 -5.91854 -5.91284 -1.33938 -1.27937 -1.24695 -1.24425 -1.21899 -1.14320 -1.05237 -1.00697 -0.97986 -0.87802 -0.85196 -0.81929 -0.80783 -0.78013 -0.76797 -0.74585 -0.72337 -0.72263 -0.69436 -0.67625 -0.65142 -0.63727 -0.61598 -0.61292 -0.61187 -0.60324 -0.58850 -0.57856 -0.56939 -0.56331 -0.55535 -0.54256 -0.52090 -0.50885 -0.50561 -0.49914 -0.49301 -0.48787 -0.48470 -0.48035 -0.46631 -0.46102 -0.45341 -0.45108 -0.44975 -0.44661 -0.43993 -0.43703 -0.43030 -0.42426 -0.42123 -0.41669 -0.41626 -0.41533 -0.40926 -0.39864 -0.39437 -0.38382 -0.38046 -0.36642 -0.36130 -0.35849 -0.34950 -0.34635 -0.33761 -0.33020 -0.32192 -0.30921 -0.30533 -0.29231 -0.28741 -0.25037 -0.08004 -0.06931 -0.03217 -0.01501 -0.01195 -0.00690 0.00125 0.01114 0.01633 0.01773 0.02151 0.02690 0.03034 0.03596 0.03733 0.04292 0.04392 0.04635 0.04946 0.05392 0.05764 0.06245 0.06380 0.07138 0.07873 0.07995 0.08086 0.08259 0.09255 0.09489 0.09705 0.09851 0.09947 0.10194 0.10637 0.10809 0.11269 0.11620 0.11845 0.12051 0.12383 0.13034 0.13170 0.13598 0.13851 0.14131 0.14376 0.14709 0.15175 0.15320 0.15521 0.16100 0.16205 0.16342 0.16631 0.17420 0.17464 0.17613 0.17902 0.18224 0.18460 0.18948 0.18955 0.19350 0.19440 0.19567 0.19783 0.20530 0.20747 0.20858 0.21165 0.21420 0.21480 0.21996 0.22293 0.22484 0.23171 0.23300 0.23491 0.23939 0.24082 0.24221 0.24646 0.24860 0.25343 0.25539 0.25731 0.26320 0.26630 0.26765 0.26989 0.27275 0.27562 0.28071 0.28233 0.28674 0.29075 0.29148 0.29899 0.30243 0.30451 0.30788 0.31068 0.31542 0.31911 0.32212 0.32603 0.32971 0.33483 0.33727 0.33947 0.34638 0.34687 0.34733 0.35346 0.35706 0.35873 0.36322 0.36447 0.36910 0.37206 0.37566 0.37903 0.38559 0.39179 0.39495 0.39694 0.39780 0.40295 0.40865 0.40941 0.41906 0.42308 0.42433 0.43079 0.43529 0.43851 0.44264 0.44877 0.45114 0.46150 0.46317 0.46684 0.47434 0.47991 0.48362 0.49481 0.49801 0.50011 0.50687 0.51349 0.51627 0.52402 0.52600 0.53015 0.54187 0.54591 0.54943 0.55549 0.55708 0.56352 0.56760 0.57540 0.58030 0.58110 0.59884 0.60415 0.60795 0.61061 0.62007 0.62585 0.62910 0.63403 0.64559 0.64785 0.65603 0.65912 0.66460 0.66739 0.66939 0.67303 0.67973 0.68403 0.68656 0.69121 0.69535 0.69960 0.70621 0.70768 0.71226 0.71766 0.72379 0.72844 0.73468 0.73670 0.74274 0.75023 0.75676 0.76352 0.77040 0.77324 0.77764 0.78462 0.79274 0.79470 0.80124 0.81138 0.81312 0.81930 0.83594 0.83886 0.85212 0.87300 0.88425 0.88822 0.89134 0.90163 0.91019 0.92574 0.93142 0.93694 0.94330 0.94736 0.96504 0.97172 0.97505 0.98680 0.99311 1.00295 1.01155 1.01989 1.03004 1.04111 1.05247 1.05832 1.07204 1.07758 1.08078 1.08855 1.09404 1.10786 1.11625 1.12226 1.12712 1.14683 1.15763 1.16825 1.17614 1.18247 1.19166 1.20652 1.21787 1.22116 1.23044 1.24079 1.26016 1.26671 1.27056 1.28450 1.32628 1.33370 1.34513 1.34805 1.35407 1.36746 1.37160 1.38410 1.39040 1.39946 1.40775 1.41664 1.42749 1.43160 1.43463 1.44607 1.44834 1.46207 1.46593 1.46938 1.47278 1.47936 1.48503 1.49350 1.49601 1.50264 1.50516 1.51180 1.52091 1.52370 1.52816 1.53154 1.53828 1.54364 1.55491 1.55863 1.56422 1.57020 1.57157 1.57478 1.58164 1.58614 1.59973 1.60238 1.61103 1.61332 1.61531 1.62034 1.62786 1.63140 1.63892 1.64227 1.64980 1.65732 1.66113 1.66785 1.67004 1.67947 1.69296 1.69659 1.69988 1.70864 1.71413 1.72226 1.73423 1.73859 1.75441 1.76986 1.77657 1.78527 1.78681 1.78911 1.80191 1.81395 1.81693 1.82481 1.83161 1.84225 1.84408 1.86543 1.87536 1.87816 1.88637 1.90152 1.90788 1.91178 1.93030 1.93148 1.94782 1.95798 1.96122 1.97449 1.98680 1.99164 2.00386 2.02158 2.03523 2.04533 2.05312 2.06580 2.07258 2.08365 2.09073 2.09873 2.10453 2.10885 2.11699 2.12919 2.14167 2.15666 2.16216 2.17202 2.18787 2.19150 2.20941 2.23253 2.24102 2.24434 2.26224 2.26883 2.28364 2.29269 2.33084 2.34822 2.36181 2.37598 2.39086 2.40678 2.43188 2.43622 2.45147 2.46234 2.46991 2.48309 2.49932 2.50256 2.51067 2.51425 2.51886 2.53482 2.54656 2.55360 2.55399 2.56875 2.57792 2.58821 2.59488 2.61189 2.62025 2.62386 2.63598 2.64652 2.65556 2.66655 2.67769 2.70142 2.71659 2.72076 2.73730 2.75183 2.75729 2.77713 2.78432 2.79452 2.80386 2.81360 2.82459 2.83611 2.85613 2.85761 2.87539 2.88008 2.89045 2.90215 2.91155 2.92822 2.93359 2.94339 2.95951 2.96479 2.98978 3.00247 3.01373 3.02041 3.02502 3.03898 3.06015 3.06948 3.07828 3.09901 3.11327 3.12199 3.14419 3.18530 3.18781 3.22965 3.24662 3.25819 3.26943 3.27817 3.28434 3.30946 3.34809 3.37904 3.40806 3.41008 3.49759 3.56968 3.59806 3.60099 3.62180 3.62582 3.63453 3.68937 3.71097 3.72709 3.74581 3.75856 3.76700 3.77111 3.78131 3.78366 3.78879 3.79562 3.79846 3.80302 3.82939 3.83713 3.84674 3.84767 3.85482 3.86800 3.88655 3.89536 3.90782 3.92382 3.93067 3.96279 3.99409 4.04581 4.05395 4.06101 4.06659 4.09902 4.12705 4.13472 4.14856 4.17133 4.19417 4.22311 4.23943 4.26571 4.31429 4.33457 4.36534 4.45168 4.49751 4.54396 4.71630 4.79227 4.93108 4.94220 4.95416 4.97633 5.09453 5.15523 5.22570 5.28554 5.43418 5.65162 5.88396 6.35554 6.37589 6.38752 6.39352 6.39720 6.40043 6.40516 6.41840 6.46435 6.47624 6.49428 6.59176 6.75638 6.78675 6.81327 8.04151 17.36726 17.48784 17.52026 23.54047 23.63412 23.70738 23.81897 23.85075 23.86531 23.88260 23.89796 23.90384 23.92558 23.94069 23.97556 24.01611 24.02175 24.06916 24.10555 35.64166 35.70915 49.91094 50.02774 66.76400 66.76732 66.77790 66.83282 66.83768 189.23296 1-A. 1.0367 3.9567 0.4621 4.1163 -138.4229 -156.5943 -168.3403 5.8787 -4.8762 3.7738 16.0296 -2.1417 -13.8878 5.8787 -4.8762 3.7738 7.3042 -48.1554 13.2691 -16.0069 45.2767 17.9756 6.1445 -25.7650 -1.8322 -14.9431 -5905.7840 -4030.7777 -957.3533 -16.5512 -46.2068 52.4624 4.6125 -10.6415 -19.2638 -1734.5731 -1352.1441 -848.9761 22.4545 2.0988 -4.8564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1631,-.6182,1.5629;2.9469,1.9463,-.6807;1.4897,3.542,-.8038;2.2062,2.8814,1.1381;-3.7292,1.5198,1.2167;-3.4904,2.128,-.8922;-3.6179,-.7796,-.498;-2.9249,-1.6627,1.4586;-.4919,2.0378,.0904;2.7436,-1.0759,-1.0097;-.142,-2.2571,.2757;-.7413,-2.9913,-.9522;-.2555,-.7521,.2135;.8802,.0681,.0618;-1.5092,-.1218,.2895;.6967,1.455,.0035;-.5991,-4.5043,-.7512;-.1045,-2.5399,-2.2709;2.2336,-.5532,.0231;-1.5708,1.2736,.2237;4.6268,-1.1512,.5815;4.033,-1.709,-.7307;1.8448,2.46,-.0963;-2.7518,-.9436,.5062;-2.8524,2.0804,.3192;-4.8918,-1.4426,-.3498;.9055,-2.5432,.374;-.6573,-2.6013,1.1752;-1.8115,-2.761,-.9983;-1.0806,-4.832,.1747;.4571,-4.7908,-.7029;-1.0534,-5.0514,-1.5818;.9741,-2.7154,-2.2678;-.2554,-1.4723,-2.4496;-.5433,-3.0848,-3.1114;5.1927,-1.8979,1.1374;5.2538,-.2762,.4038;4.7102,-1.5459,-1.5713;3.8569,-2.7894,-.6538;-2.6368,3.1023,.6333;-4.7497,-2.5217,-.2726;-5.4539,-1.1866,-1.2443;-5.397,-1.0761,.5447; 0.000000 3.414211 0.000000 5.070352 2.164481 0.000000 3.652787 2.175150 2.172750 0.000000 7.224515 6.953553 5.950499 6.090050 0.000000 7.605036 6.443273 5.177661 6.094282 2.207769 0.000000 7.089033 7.110509 6.697503 7.070994 2.870462 2.936893 0.000000 6.177779 7.216581 7.189995 6.861428 3.291434 4.496136 2.255813 0.000000 4.751971 3.525373 2.643662 3.014815 3.466535 3.156615 4.249150 4.635205 0.000000 2.646409 3.046811 4.789563 4.534524 7.320592 7.010058 6.388882 6.210349 4.623175 0.000000 3.907279 5.303252 6.120255 5.715064 5.293166 5.639484 3.855249 3.081680 4.313095 3.372584 0.000000 5.215512 6.168948 6.905311 6.895306 5.829286 5.810964 3.656811 3.513528 5.142042 3.977028 1.551058 0.000000 3.677732 4.282089 4.745527 4.485212 4.270107 4.470035 3.436884 3.083001 2.802579 3.255131 1.510562 2.570744 0.000000 2.817031 2.889653 3.631657 3.291097 4.968653 4.924932 4.611340 4.407419 2.400676 2.434960 2.548961 3.607935 1.409117 0.000000 4.868024 5.007456 4.859203 4.852101 2.912502 3.222240 2.345102 2.396972 2.395454 4.548012 2.535512 3.219541 1.405227 2.407699 0.000000 3.579459 2.402653 2.374061 2.366513 4.589619 4.334368 4.884712 4.995340 1.326662 3.409066 3.815399 4.769765 2.412911 1.400213 2.726534 0.000000 5.883124 7.361349 8.313228 8.123294 7.068193 7.236479 4.801123 4.285677 6.596903 4.795293 2.512641 1.532979 3.889468 4.874047 4.595443 6.145114 0.000000 5.391465 5.653789 6.456297 6.808166 6.463970 5.929116 4.311134 4.757478 5.165391 3.441744 2.562513 1.532433 3.064543 3.634943 3.791638 4.666293 2.532450 0.000000 1.799723 2.692911 4.243630 3.611184 6.424689 6.386728 5.878972 5.468212 3.761167 1.264883 2.934377 3.968044 2.504315 1.489706 3.776963 2.528918 4.922894 3.830923 0.000000 5.270788 4.656141 3.945631 4.205545 2.388601 2.379075 2.987771 3.461260 1.328819 5.065070 3.809123 4.501040 2.415189 2.736166 1.398236 2.285366 5.939568 4.787035 4.224996 0.000000 1.841127 3.742949 5.812644 4.736116 8.795463 8.877685 8.323367 7.619656 6.050802 2.466598 4.904983 5.878389 4.912465 3.974159 6.228600 4.751000 6.350617 5.696508 2.529212 6.664649 0.000000 2.684594 3.813513 5.834951 5.282132 8.629518 8.446853 7.710633 7.294342 5.931884 1.463279 4.329483 4.948524 4.494313 3.704884 5.854562 4.656237 5.410300 4.492398 2.267555 6.419394 1.544542 0.000000 3.737126 1.349116 1.340636 1.353545 5.803179 5.404353 6.363674 6.493388 2.381834 3.760954 5.131946 6.093995 3.850302 2.583927 4.250097 1.529051 7.409686 5.790297 3.040590 3.629860 4.608695 4.750911 0.000000 6.017313 6.498864 6.310879 6.293754 2.743745 3.454790 1.336244 1.205857 3.764142 5.702192 2.930737 3.218994 2.520650 3.796377 1.505488 4.230643 4.346712 4.155625 5.023937 2.527938 7.381933 6.938988 5.751175 0.000000 6.709294 5.886356 4.717085 5.186644 1.374279 1.369899 3.071346 3.913370 2.371914 6.560723 5.114841 5.638673 3.844174 4.248268 2.579655 3.617578 7.041412 5.967153 5.735054 1.517445 8.151713 7.929067 4.730732 3.031449 0.000000 8.319796 8.546279 8.110225 8.443454 3.546958 3.873887 1.443786 2.680975 5.627237 7.672648 4.859513 4.470774 4.721124 5.980603 3.687204 6.304953 5.287979 5.273863 7.190366 4.328459 9.568532 8.936930 7.789461 2.358261 4.125298 0.000000 3.196182 5.043272 6.225579 5.630383 6.220754 6.538066 4.932709 4.077185 4.797743 2.728728 1.090366 2.161412 2.140505 2.629962 3.420668 4.020713 2.715902 2.831190 2.417986 4.552127 3.978553 3.420161 5.112248 3.993998 5.958357 5.945095 0.000000 4.321841 6.092212 6.801950 6.185538 5.140196 5.887829 3.857917 2.470486 4.767137 4.320479 1.092287 2.164449 2.122722 3.275553 2.767366 4.433955 2.708429 3.490697 3.725460 4.093229 5.511552 5.140775 5.787410 2.753643 5.241161 4.647527 1.757159 0.000000 5.991510 6.700893 7.117887 7.248670 5.187387 5.170319 2.727531 2.912474 5.094647 4.856844 2.159662 1.095634 2.815216 4.046376 2.952243 5.006987 2.137775 2.140647 4.720234 4.222472 6.822017 5.944503 6.437488 2.539876 5.124327 3.412804 3.051724 2.466160 0.000000 6.139351 7.930737 8.814039 8.439586 6.960264 7.442177 4.828291 3.885111 6.895449 5.489539 2.742438 2.184748 4.162642 5.279002 4.731050 6.535596 1.093764 3.491024 5.414247 6.125365 6.803540 6.059842 7.861545 4.245271 7.137294 5.127249 3.036921 2.481108 2.489783 0.000000 5.465113 7.182482 8.397182 8.081557 7.812363 7.967911 5.721641 5.088705 6.939729 4.372979 2.781435 2.176392 4.202264 4.936884 5.162472 6.290213 1.095413 2.800068 4.651906 6.461223 5.681887 4.720816 7.407305 5.153644 7.694853 6.320286 2.532371 3.092412 3.058385 1.770951 0.000000 6.879019 8.110554 8.995492 8.997296 7.626999 7.612970 5.098958 4.922361 7.305318 5.527103 3.476883 2.176653 4.726889 5.713933 5.292502 6.921630 1.093434 2.771767 5.797685 6.597892 7.221945 6.145548 8.186982 4.911039 7.596853 5.410621 3.735455 3.709530 2.482096 1.770363 1.766853 0.000000 4.885104 5.304926 6.447076 6.666524 7.224857 6.729165 5.288202 5.495065 5.504814 2.720703 2.815105 2.179305 3.394591 3.630930 4.408311 4.756899 2.824038 1.092699 3.392590 5.347470 4.889608 3.568334 5.679649 4.971563 6.658357 6.301359 2.648270 3.811586 3.061516 3.829727 2.650131 3.168225 0.000000 5.339999 5.007015 5.558549 6.155143 5.870383 5.084543 3.949012 4.736736 4.339154 3.350314 2.838296 2.187622 2.758775 3.157465 3.301335 3.936171 3.492305 1.092945 3.626866 4.051729 5.755616 4.626155 5.040994 3.904955 5.199247 5.089849 3.235317 3.817776 2.487685 4.342267 3.817202 3.768238 1.757827 0.000000 6.455241 6.587936 7.305643 7.823873 7.076990 6.386139 4.647203 5.345945 6.041077 4.388229 3.509730 2.170280 4.071737 4.694252 4.612867 5.643561 2.754819 1.093546 4.893354 5.583322 6.641290 5.338859 6.748181 4.748617 6.616613 5.406744 3.813184 4.315257 2.485594 3.760281 3.116399 2.543092 1.774948 1.766606 0.000000 2.436805 4.808979 6.860931 5.635620 9.554369 9.783730 9.030544 8.127314 6.992855 3.359056 5.415808 6.385479 5.643536 4.859961 6.984851 5.721965 6.626103 6.331532 3.435939 7.525745 1.089335 2.206809 5.632187 8.026439 9.012152 10.203721 4.402153 5.892234 7.373265 6.992099 5.846541 7.506795 5.482720 6.536743 7.236167 0.000000 2.414841 3.381872 5.495910 4.449395 9.196698 9.160722 8.931523 8.362121 6.202039 2.989681 5.749360 6.719481 5.533087 4.400387 6.765651 4.891187 7.312135 6.402261 3.056635 7.000581 1.090983 2.197725 4.399781 8.033979 8.442152 10.240155 4.903800 6.398571 7.619607 7.805850 6.679446 8.156287 5.603836 6.318484 7.338282 1.780922 0.000000 3.616311 4.012219 6.070254 5.763012 9.401834 9.011534 8.431824 8.215136 6.531935 2.098535 5.240367 5.673754 5.336134 4.465535 6.646166 5.252965 6.133000 4.965713 3.108254 7.114915 2.190355 1.091724 5.141388 7.769199 8.597481 9.679944 4.387982 6.121032 6.658636 6.883282 5.419639 6.745893 3.976370 5.043195 5.686733 2.773747 2.410147 0.000000 3.179537 4.822427 6.761173 6.172030 8.922767 8.844166 7.741779 7.191909 6.539705 2.074173 4.139868 4.612275 4.670632 4.187840 6.066346 5.332336 4.775563 4.285948 2.844953 6.836445 2.191540 1.097457 5.649432 6.958957 8.347202 8.856951 3.134868 4.874210 5.678895 5.407065 3.945430 5.485249 3.304690 4.676583 5.048596 2.405743 3.063709 1.765343 0.000000 6.953036 5.851581 4.391677 4.874260 2.009466 2.001239 4.160675 4.844517 2.455334 7.007560 5.922407 6.575581 4.550060 4.680021 3.432842 3.771317 7.995617 6.832431 6.120164 2.156058 8.417568 8.336402 4.585803 4.049523 1.090609 5.167902 6.669827 6.061644 6.141837 8.098444 8.582487 8.596298 7.436445 6.008555 7.528984 9.303591 8.586506 8.969129 8.862123 0.000000 8.342914 8.908788 8.716675 8.920049 4.426325 4.856839 2.089693 2.657972 6.248933 7.667030 4.647696 4.092616 4.854395 6.206003 4.071423 6.749343 4.624660 5.056883 7.261448 4.975499 9.514581 8.832144 8.266501 2.662412 5.012874 1.091137 5.692108 4.341695 3.035962 4.358923 5.696042 4.666517 6.064634 5.102901 5.105874 10.061225 10.274672 9.598365 8.619162 6.075664 0.000000 9.080462 8.983599 8.412300 8.994476 4.044156 3.868553 2.023232 3.732036 6.066218 8.201579 5.627749 5.054712 5.416310 6.587904 4.364288 6.809166 5.900775 5.612631 7.816936 4.825530 10.244769 9.515133 8.239260 3.228700 4.459298 1.086982 6.700806 5.555399 3.975690 5.867533 6.944251 5.866397 6.686027 5.344028 5.585957 10.932844 10.871892 10.175666 9.466112 5.464031 1.795110 0.000000 8.632522 8.958588 8.400692 8.591956 3.157786 3.995749 2.083391 2.700094 5.827730 8.287640 5.392695 5.251988 5.162255 6.398843 4.011335 6.620609 6.037484 6.170985 7.666214 4.501536 10.024139 9.536860 8.084409 2.648757 4.060714 1.090689 6.473217 5.018794 4.251519 5.733633 7.044523 6.260299 7.154521 5.963116 6.399992 10.637999 10.681641 10.336970 9.487093 5.008524 1.782261 1.793302 0.000000 C16H17F5N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.157,.5364,-1.5679;3.0553,-1.7748,.943;1.6985,-3.4379,1.2225;2.4121,-2.9497,-.7708;-3.5939,-1.9899,-1.0803;-3.361,-2.3463,1.086;-3.6618,.4861,.3703;-2.9852,1.1919,-1.6627;-.3544,-2.1716,.1403;2.6569,1.2458,.9321;-.2699,2.0905,-.5153;-.939,2.9149,.6154;-.2904,.5973,-.2882;.891,-.1265,-.0311;-1.5003,-.117,-.3109;.7934,-1.5075,.1781;-.8875,4.4028,.2498;-.3025,2.653,1.9845;2.2019,.5812,-.0432;-1.4759,-1.4977,-.0916;4.5641,1.267,-.6319;3.9097,1.9261,.6022;1.9997,-2.4195,.4043;-2.7872,.5944,-.6342;-2.7024,-2.391,-.1144;-4.9713,1.0455,.1321;.7596,2.4309,-.6305;-.787,2.3,-1.4543;-1.9935,2.6227,.6722;-1.3694,4.5951,-.7131;.1494,4.7496,.1844;-1.3921,5.0073,1.0084;.7628,2.8962,1.9766;-.3901,1.604,2.2784;-.7917,3.2574,2.7534;5.0935,1.9831,-1.2594;5.2406,.459,-.3498;4.5782,1.9003,1.4648;3.6679,2.978,.4036;-2.417,-3.4252,-.3104;-4.8954,2.1164,-.0623;-5.5346,.8536,1.0418;-5.4341,.5513,-.723; 0.2546050 0.1570134 0.1117142 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 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= 682 RedAO= T EigKep= 1.17D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.51D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 4.07862096e-01 1.55668218e+00 1.81808155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 9 9 9 9 9 8 8 7 7 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 1 1 1 1 0.000083105 0.001365289 0.013755155 0.012575248 -0.004273665 -0.008860056 -0.002103890 0.013357860 -0.004965053 0.006037335 0.003428227 0.014454806 -0.010048140 -0.004521930 0.008227084 -0.007320385 0.001008952 -0.012442463 -0.000651704 0.005041387 -0.010477269 -0.002492809 -0.008405556 0.011922563 -0.000872109 0.011992320 -0.000091341 -0.003142393 -0.000374544 -0.012420637 0.002145435 -0.001514856 0.003525794 -0.002371392 -0.001261814 -0.000634464 0.000269493 -0.002955944 0.001121879 0.002414945 -0.001205796 -0.000414437 -0.002032671 -0.001353972 0.000602068 0.001330696 -0.002955153 -0.001066705 -0.000190297 -0.004104132 0.000310549 0.000992206 0.001113825 -0.004377052 -0.006729544 0.002712522 0.003350330 -0.002981693 -0.001611210 0.000536171 0.007982282 -0.001422178 -0.000206698 0.007319082 -0.005087359 -0.002663697 -0.008756237 -0.004786924 -0.001752145 0.007665906 0.003096488 -0.001151505 0.010396532 0.005988756 0.004227763 -0.011695165 -0.005052065 -0.001173085 0.000651067 0.000514246 -0.000759356 -0.001862376 0.000312809 0.000609169 -0.001480385 0.001314457 0.000869340 -0.000763438 -0.000376877 0.001978508 0.002190021 0.000009558 -0.000069935 -0.000884491 -0.000988508 -0.001738782 0.001704897 0.000111156 0.000773818 -0.000286518 0.001900658 0.000202478 -0.000997508 -0.001239755 -0.001341828 0.000393839 -0.000983074 0.000615158 0.000237860 0.001457085 -0.000198577 0.000773183 0.000299692 -0.001310082 -0.000713525 -0.002082460 0.000165053 -0.000383351 0.000488771 -0.000224371 0.002124299 -0.001075949 0.000886152 0.000053326 0.000832099 -0.001680818 0.001419263 0.001287564 0.001886518 0.014454806 0.004711515 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.77225180086 -1777.77225353056 -0.000001729698 -1777.77225352219 0.000000008370 -1777.77225355170 -0.000000029506 -1777.77225355325 -0.000000001553 -1777.77225355379 -0.000000000537 -1777.77225355411 -0.000000000326 -1777.77225355384 0.000000000275 -1777.77225355422 -0.000000000386 -1777.77225355 9 1.772291993031e+03 -9.791830653286e+03 3.439577082223e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414561759 LenY= 1414059787 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) PT76055.300S 2024-09-11T20:23:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O N N 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 H H H H -0.055624 -0.022620 -0.066126 -0.032036 -0.066990 -0.080788 0.120556 -0.091023 0.147873 0.064398 -0.724671 0.281122 0.643145 0.685257 0.567027 -1.641687 -0.556339 -0.623763 -0.447681 -0.604022 -0.626832 -0.059852 1.358190 -1.002183 0.176815 -0.185665 0.165841 0.198906 0.158652 0.142831 0.131315 0.142873 0.173796 0.147165 0.138859 0.200477 0.220813 0.167091 0.160259 0.191953 0.164758 0.162649 0.175282 -0.00000 -88.87348 -24.72407 -24.71980 -24.71917 -24.70489 -24.69885 -19.19099 -19.13603 -14.35530 -14.33021 -10.44311 -10.35525 -10.33014 -10.26832 -10.26762 -10.26105 -10.24368 -10.24159 -10.23933 -10.23647 -10.22733 -10.22524 -10.19207 -10.19088 -10.16843 -10.16015 -7.95982 -5.92341 -5.91987 -5.91398 -1.32993 -1.27048 -1.24218 -1.23841 -1.21299 -1.13521 -1.04806 -1.00382 -0.97381 -0.87647 -0.85010 -0.81655 -0.80379 -0.77722 -0.76441 -0.74428 -0.72223 -0.72189 -0.69348 -0.67418 -0.64933 -0.63596 -0.61360 -0.60935 -0.60742 -0.59957 -0.58618 -0.57543 -0.56463 -0.56166 -0.55236 -0.54023 -0.51750 -0.50645 -0.50409 -0.49663 -0.49009 -0.48586 -0.48185 -0.47748 -0.46573 -0.45926 -0.45178 -0.44940 -0.44750 -0.44572 -0.43943 -0.43681 -0.42855 -0.42353 -0.42017 -0.41700 -0.41635 -0.41375 -0.41004 -0.39974 -0.39515 -0.38486 -0.38168 -0.36806 -0.36206 -0.35855 -0.34908 -0.34620 -0.33867 -0.33009 -0.32275 -0.30965 -0.30745 -0.29499 -0.28873 -0.25253 -0.08552 -0.07413 -0.03508 -0.01953 -0.01536 -0.00756 0.00065 0.01072 0.01570 0.01689 0.02090 0.02601 0.02876 0.03504 0.03697 0.04154 0.04353 0.04389 0.04870 0.05274 0.05641 0.06050 0.06281 0.07025 0.07687 0.07831 0.07994 0.08164 0.09096 0.09271 0.09529 0.09716 0.09828 0.10011 0.10488 0.10639 0.10975 0.11426 0.11624 0.11733 0.12157 0.12558 0.12892 0.13238 0.13878 0.13890 0.14264 0.14370 0.14628 0.14874 0.15115 0.15790 0.16069 0.16188 0.16238 0.17136 0.17185 0.17292 0.17528 0.17961 0.18135 0.18284 0.18653 0.18972 0.19128 0.19261 0.19382 0.20005 0.20379 0.20449 0.20856 0.21081 0.21257 0.21765 0.21990 0.22094 0.22737 0.23019 0.23159 0.23546 0.23710 0.23860 0.24317 0.24549 0.25104 0.25342 0.25651 0.26005 0.26259 0.26546 0.26629 0.26993 0.27303 0.27898 0.28182 0.28416 0.28647 0.28781 0.29391 0.29889 0.30014 0.30149 0.30554 0.31028 0.31675 0.31763 0.32513 0.32697 0.33142 0.33372 0.33614 0.34053 0.34550 0.34672 0.35017 0.35195 0.35447 0.35919 0.36224 0.36716 0.36797 0.37384 0.37710 0.38068 0.38682 0.39046 0.39319 0.39790 0.40078 0.40569 0.40815 0.41642 0.41972 0.42250 0.42856 0.43373 0.43487 0.44040 0.44479 0.44858 0.46071 0.46383 0.46479 0.47346 0.47926 0.48260 0.49020 0.49721 0.49790 0.50289 0.51059 0.51345 0.51997 0.52336 0.52799 0.53442 0.53662 0.54677 0.54929 0.55212 0.55483 0.56636 0.56767 0.57085 0.58247 0.59234 0.59373 0.60599 0.60729 0.61235 0.62124 0.62693 0.62996 0.63998 0.64552 0.64954 0.65271 0.66109 0.66536 0.66715 0.67081 0.67888 0.68139 0.68737 0.68917 0.69149 0.69602 0.69934 0.70424 0.70939 0.71321 0.72114 0.72749 0.72808 0.73142 0.74085 0.74526 0.75255 0.75774 0.76490 0.76764 0.76919 0.78568 0.78909 0.79349 0.79782 0.80192 0.81184 0.81496 0.83095 0.83802 0.84449 0.86437 0.87931 0.88372 0.88986 0.90233 0.90801 0.91595 0.92992 0.93460 0.93730 0.94458 0.96094 0.96663 0.97518 0.97912 0.99506 1.00233 1.00564 1.01692 1.02748 1.03559 1.04590 1.05725 1.06267 1.07213 1.07780 1.08216 1.08854 1.10293 1.11143 1.12133 1.12492 1.14184 1.15600 1.16991 1.17664 1.17845 1.18782 1.20800 1.21573 1.21857 1.22496 1.23410 1.25908 1.26621 1.27335 1.28317 1.31820 1.32117 1.33622 1.34355 1.34739 1.36029 1.36322 1.38291 1.38461 1.39055 1.40757 1.41167 1.42223 1.42716 1.43163 1.44457 1.44818 1.45539 1.46232 1.46427 1.47092 1.47180 1.48226 1.48749 1.49436 1.49806 1.50324 1.50731 1.51271 1.51520 1.52449 1.52787 1.53787 1.54221 1.54539 1.54945 1.55743 1.56344 1.56636 1.57236 1.57914 1.58240 1.58895 1.59589 1.59909 1.60451 1.61295 1.61445 1.61677 1.62311 1.62984 1.63268 1.64080 1.64672 1.65119 1.65626 1.65849 1.67655 1.68204 1.68521 1.68962 1.69962 1.70612 1.71433 1.72110 1.73391 1.74992 1.76085 1.76493 1.77450 1.77714 1.78223 1.78970 1.80455 1.80969 1.81682 1.82247 1.83361 1.83866 1.85633 1.86245 1.86767 1.87825 1.88919 1.90373 1.90528 1.92490 1.92991 1.93937 1.94460 1.95575 1.95950 1.97530 1.98251 2.00249 2.00941 2.02300 2.03694 2.04709 2.05473 2.06456 2.07210 2.08376 2.08777 2.08975 2.10318 2.11131 2.12217 2.13476 2.14400 2.14925 2.16203 2.17928 2.19328 2.19907 2.22085 2.22919 2.23272 2.24498 2.26291 2.27627 2.27928 2.32335 2.34223 2.35406 2.36567 2.38335 2.39927 2.42221 2.43272 2.44420 2.45596 2.46149 2.47457 2.48912 2.50281 2.50494 2.50768 2.51038 2.52037 2.53904 2.54272 2.54488 2.55621 2.56862 2.58042 2.59135 2.61068 2.61084 2.62205 2.62749 2.63545 2.64801 2.65572 2.65837 2.69346 2.70165 2.71828 2.72339 2.73994 2.75066 2.76587 2.77861 2.78384 2.79556 2.80239 2.81309 2.83071 2.83986 2.84845 2.86394 2.86615 2.87861 2.89705 2.89866 2.90992 2.92072 2.92614 2.94216 2.95670 2.97234 2.97881 2.98949 3.00009 3.01516 3.03436 3.04863 3.06125 3.06397 3.08459 3.09936 3.10761 3.12297 3.16877 3.17514 3.20509 3.22583 3.23672 3.24499 3.25608 3.26688 3.28324 3.32588 3.35561 3.38701 3.39424 3.47773 3.54975 3.57656 3.58233 3.60884 3.61884 3.62814 3.68839 3.71270 3.71570 3.74892 3.75692 3.76890 3.77088 3.77855 3.78131 3.78408 3.79015 3.79547 3.79765 3.82304 3.82836 3.84048 3.84191 3.84799 3.85053 3.86873 3.88910 3.89276 3.91124 3.92116 3.93837 3.97962 4.02484 4.03495 4.04190 4.05085 4.08300 4.11318 4.12593 4.12805 4.14666 4.16635 4.19424 4.20277 4.25086 4.29769 4.31705 4.33684 4.43002 4.48830 4.53185 4.68974 4.77227 4.91081 4.91360 4.93672 4.95184 5.09102 5.15219 5.22111 5.25819 5.41152 5.62070 5.86672 6.35127 6.37191 6.38339 6.38665 6.39220 6.39682 6.41435 6.42317 6.45520 6.46299 6.48286 6.57718 6.72666 6.76155 6.77223 8.02117 17.36070 17.47828 17.51159 23.51441 23.61157 23.68456 23.80422 23.82832 23.84170 23.86343 23.87466 23.87646 23.90870 23.92714 23.96407 23.99644 24.00071 24.03128 24.06967 35.61982 35.68299 49.90659 50.01496 66.76047 66.76572 66.77316 66.82923 66.83450 189.21188 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O N N 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 H H H H -0.071553 -0.037054 -0.063525 -0.043671 -0.075682 -0.090273 0.109322 -0.087925 0.164806 0.065342 -0.753832 0.286758 0.660652 0.794716 0.650423 -1.699872 -0.550921 -0.624302 -0.445411 -0.628672 -0.611170 -0.085561 1.292390 -0.986228 0.143655 -0.183275 0.173647 0.202437 0.162290 0.144853 0.132613 0.143183 0.168329 0.149819 0.140539 0.199505 0.222820 0.168186 0.161213 0.195623 0.165862 0.163924 0.176020 -0.00000 3.97102077e-01 1.61086708e+00 1.20658651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0093 4.0944 0.3067 4.2281 -138.5045 -157.7451 -168.4007 6.4088 -5.2638 4.4899 16.3789 -2.8617 -13.5173 6.4088 -5.2638 4.4899 8.0604 -47.3382 13.6157 -14.1505 48.5424 14.2053 4.1905 -25.3109 -2.7834 -17.4524 -5963.6895 -4090.0127 -995.1932 -7.6407 -53.0018 64.3841 8.1409 -3.1544 -21.6385 -1768.7744 -1367.7868 -869.7752 20.4876 4.4660 -4.0154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1777.7722536 4.753E-9 9.664E-6 12.6260398,-3.5481508,-9.077889,-4.2738812,3.5461218,4.2449584 C01 [X(C16H17F5N2O2S1)] 0.5015912 -1.5595764 -0.2885639 -0.000015063 0.000003967 -0.000018959 -0.000015007 0.000005736 0.000009272 0.000007255 -0.000021925 0.000012122 -0.000005616 -0.000009674 -0.000012521 0.000001369 0.000004043 -0.000002347 -0.000001938 0.000004221 0.000000216 0.000041588 0.000011529 0.000011555 0.000003315 0.000014300 -0.000017592 -0.000003391 -0.000014864 0.000000140 0.000002148 0.000002947 0.000026549 0.000001746 0.000014445 0.000006555 -0.000000838 -0.000010363 0.000001239 -0.000000985 -0.000002713 0.000001356 -0.000014763 0.000002207 0.000007039 0.000003645 0.000004029 -0.000000342 0.000027223 0.000004249 -0.000005373 -0.000002894 0.000008414 -0.000002083 0.000002640 -0.000000509 0.000006416 0.000016220 -0.000010959 -0.000009099 -0.000013740 0.000011804 0.000005522 0.000003482 -0.000005994 -0.000011339 -0.000005036 0.000004158 0.000005604 0.000006275 0.000022753 -0.000010730 -0.000015299 -0.000010732 0.000006422 0.000012063 -0.000015555 0.000001256 -0.000039905 -0.000023317 0.000008318 -0.000001605 -0.000003534 -0.000001469 0.000004073 -0.000000031 -0.000001770 0.000002049 0.000000422 -0.000002441 0.000000904 -0.000000823 -0.000001362 -0.000002973 -0.000001498 -0.000000152 0.000000726 -0.000001370 0.000002482 -0.000003340 0.000001739 -0.000002641 -0.000002595 -0.000001064 -0.000002790 0.000001628 0.000001166 -0.000000873 -0.000001584 0.000002612 0.000001199 -0.000001533 -0.000003154 0.000000797 0.000000535 -0.000001140 -0.000000738 0.000002137 0.000003681 -0.000003701 -0.000002378 0.000000040 -0.000001182 0.000002410 0.000006824 -0.000002113 0.000001771 0.000000886 0.000001702 0.000005280 0.000003046 -0.000004143 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1631,-.6182,1.5629;2.9469,1.9463,-.6807;1.4897,3.542,-.8038;2.2062,2.8814,1.1381;-3.7292,1.5198,1.2167;-3.4904,2.128,-.8922;-3.6179,-.7796,-.498;-2.9249,-1.6627,1.4586;-.4919,2.0378,.0904;2.7436,-1.0759,-1.0097;-.142,-2.2571,.2757;-.7413,-2.9913,-.9522;-.2555,-.7521,.2135;.8802,.0681,.0618;-1.5092,-.1218,.2895;.6967,1.455,.0035;-.5991,-4.5043,-.7512;-.1045,-2.5399,-2.2709;2.2336,-.5532,.0231;-1.5708,1.2736,.2237;4.6268,-1.1512,.5815;4.033,-1.709,-.7307;1.8448,2.46,-.0963;-2.7518,-.9436,.5062;-2.8524,2.0804,.3192;-4.8918,-1.4426,-.3498;.9055,-2.5432,.374;-.6573,-2.6013,1.1752;-1.8115,-2.761,-.9983;-1.0806,-4.832,.1747;.4571,-4.7908,-.7029;-1.0534,-5.0514,-1.5818;.9741,-2.7154,-2.2678;-.2554,-1.4723,-2.4496;-.5433,-3.0848,-3.1114;5.1927,-1.8978,1.1374;5.2538,-.2762,.4038;4.7102,-1.5459,-1.5713;3.8569,-2.7894,-.6538;-2.6368,3.1023,.6333;-4.7497,-2.5217,-.2726;-5.4539,-1.1866,-1.2443;-5.397,-1.0761,.5447; Gaussian 16 GINC-CIBELES01 ALCAMI Optimization thiazopyr CONF17 gas EM64L-G16RevC.01 123 C1[X(C16H17F5N2O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1631,-.6182,1.5629;2.9469,1.9463,-.6807;1.4897,3.542,-.8038;2.2062,2.8814,1.1381;-3.7292,1.5198,1.2167;-3.4904,2.128,-.8922;-3.6179,-.7796,-.498;-2.9249,-1.6627,1.4586;-.4919,2.0378,.0904;2.7436,-1.0759,-1.0097;-.142,-2.2571,.2757;-.7413,-2.9913,-.9522;-.2555,-.7521,.2135;.8802,.0681,.0618;-1.5092,-.1218,.2895;.6967,1.455,.0035;-.5991,-4.5043,-.7512;-.1045,-2.5399,-2.2709;2.2336,-.5532,.0231;-1.5708,1.2736,.2237;4.6268,-1.1512,.5815;4.033,-1.709,-.7307;1.8448,2.46,-.0963;-2.7518,-.9436,.5062;-2.8524,2.0804,.3192;-4.8918,-1.4426,-.3498;.9055,-2.5432,.374;-.6573,-2.6013,1.1752;-1.8115,-2.761,-.9983;-1.0806,-4.832,.1747;.4571,-4.7908,-.7029;-1.0534,-5.0514,-1.5818;.9741,-2.7154,-2.2678;-.2554,-1.4723,-2.4496;-.5433,-3.0848,-3.1114;5.1927,-1.8979,1.1374;5.2538,-.2762,.4038;4.7102,-1.5459,-1.5713;3.8569,-2.7894,-.6538;-2.6368,3.1023,.6333;-4.7497,-2.5217,-.2726;-5.4539,-1.1866,-1.2443;-5.397,-1.0761,.5447; Optimization thiazopyr CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 19 19 16 16 14 14 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 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 2 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 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 1 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 20 21 21 21 22 22 25 26 26 26 19 21 23 23 23 25 25 24 26 24 16 20 19 22 12 13 27 28 17 18 29 14 15 16 19 20 24 23 30 31 32 33 34 35 25 22 36 37 38 39 40 41 42 43 1.7997 1.8411 1.3491 1.3406 1.3535 1.3743 1.3699 1.3362 1.4438 1.2059 1.3267 1.3288 1.2649 1.4633 1.5511 1.5106 1.0904 1.0923 1.533 1.5324 1.0956 1.4091 1.4052 1.4002 1.4897 1.3982 1.5055 1.5291 1.0938 1.0954 1.0934 1.0927 1.0929 1.0935 1.5174 1.5445 1.0893 1.091 1.0917 1.0975 1.0906 1.0911 1.087 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 24 16 19 12 12 12 13 13 27 11 11 11 17 17 18 11 11 14 13 13 16 13 13 20 9 9 14 12 12 12 30 30 31 12 12 12 33 33 34 1 1 10 9 9 15 1 1 1 22 22 36 10 10 10 21 21 38 2 2 2 3 3 4 7 7 8 5 5 5 6 6 20 7 7 7 41 41 42 1 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 26 20 22 13 27 28 27 28 28 17 18 29 18 29 29 14 15 15 16 19 19 20 24 24 14 23 23 30 31 32 31 32 32 33 34 35 34 35 35 10 14 14 15 25 25 22 36 37 36 37 37 21 38 39 38 39 39 3 4 16 4 16 16 8 15 15 6 20 40 20 40 40 41 42 43 42 43 43 87.9952 115.9979 118.773 112.2337 114.2037 108.5672 108.6929 109.7116 108.2069 107.2315 109.1189 112.4106 108.1359 111.4078 107.6704 107.9271 121.5862 120.7773 117.6321 118.3844 119.4905 122.0791 118.971 119.9525 121.009 123.3531 112.8448 123.7361 111.4585 110.6924 110.8315 107.9883 108.0787 107.6478 111.1258 111.7784 110.3573 107.0777 108.5582 107.7949 118.387 117.5179 124.0459 122.8804 112.7198 124.3915 104.5799 109.8436 108.1508 112.6843 111.8473 109.5349 110.1527 109.5816 107.3279 111.2115 110.9621 107.4899 107.1649 107.1853 113.0389 107.5021 111.4742 110.215 125.0135 111.0855 123.8966 107.1294 111.2866 108.6761 110.8646 108.3138 110.4515 110.2732 105.2847 109.7915 111.0059 109.5447 110.8724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 19 19 19 26 26 24 24 24 20 20 16 16 22 22 19 19 19 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 11 11 15 15 11 11 14 14 13 13 19 19 13 13 16 16 13 13 24 24 13 13 20 20 9 9 9 14 14 14 9 9 9 15 15 15 1 1 1 36 36 36 37 37 37 1 1 1 1 1 7 7 7 7 7 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 21 21 21 24 24 26 26 26 16 16 20 20 19 19 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 10 14 22 36 37 8 15 41 42 43 14 23 15 25 1 14 21 38 39 17 18 29 17 18 29 17 18 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 19 16 19 20 24 20 24 9 23 9 23 1 10 1 10 9 25 9 25 7 8 7 8 2 3 4 2 3 4 5 6 40 5 6 40 10 38 39 10 38 39 10 38 39 12.3815 -170.0669 -20.8981 -142.0633 98.4374 5.2083 -175.5243 -60.8347 179.3574 59.9588 -0.8321 -177.9734 0.6233 179.62 2.2607 -175.1186 -19.6736 -142.3308 101.237 -178.4588 57.4283 -61.6125 58.7838 -65.3291 175.6301 -57.5467 178.3404 59.2996 -111.6745 67.5444 10.458 -170.3231 127.144 -53.6371 57.0676 -63.1428 177.4866 -178.2306 61.559 -57.8116 -60.0739 179.7157 60.3451 58.9326 -60.6317 179.4165 -63.9023 176.5335 56.5817 178.0955 58.5312 -61.4205 179.5953 -2.8196 0.3528 177.9379 -179.7903 3.1643 -0.5414 -177.5868 0.3419 177.1736 -177.1773 -0.3456 -95.6292 81.7711 81.8633 -100.7363 0.0635 -178.815 177.0766 -1.8019 -120.72 58.5572 62.2959 -118.4269 -156.1491 -35.357 83.9339 26.7223 147.5144 -93.1946 -142.0706 98.8002 -21.2682 36.9084 -82.2208 157.7107 26.8055 148.4994 -91.9025 146.0722 -92.2338 27.3642 -90.0073 31.6867 151.2847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00117 0.00130 0.00225 0.00252 0.00309 0.00319 0.00500 0.00675 0.00785 0.00992 0.01607 0.01855 0.01920 0.02071 0.02112 0.02312 0.02444 0.02697 0.02716 0.02965 0.03092 0.03805 0.04172 0.04215 0.04388 0.04498 0.04542 0.04562 0.04611 0.04690 0.04741 0.04769 0.05351 0.05481 0.06515 0.07460 0.08020 0.08228 0.08260 0.08368 0.09333 0.09811 0.11080 0.11821 0.12002 0.12297 0.12464 0.12696 0.12709 0.12876 0.13308 0.13529 0.13854 0.14498 0.15088 0.15267 0.16130 0.16359 0.17771 0.17843 0.18102 0.18400 0.18573 0.18639 0.19092 0.19471 0.19736 0.20341 0.20677 0.21134 0.21229 0.21907 0.22915 0.23162 0.23813 0.24035 0.24322 0.24854 0.25017 0.26870 0.27173 0.28400 0.28758 0.29272 0.30002 0.30678 0.31451 0.31984 0.32163 0.32800 0.32841 0.32987 0.33098 0.33291 0.33372 0.33418 0.33450 0.33597 0.33633 0.33756 0.33967 0.34027 0.34042 0.34301 0.34384 0.34409 0.34713 0.34914 0.35781 0.36421 0.36890 0.38846 0.41943 0.45821 0.47916 0.48514 0.50892 0.51526 0.55199 0.56353 0.57805 0.65376 0.86328 Angle between quadratic step and forces= 78.71 degrees. 1 2 0.00037415 0.00000008 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.40098 3.47923 2.54946 2.53344 2.55783 2.59701 2.58873 2.52514 2.72836 2.27874 2.50703 2.51110 2.39028 2.76520 2.93107 2.85455 2.06049 2.06412 2.89691 2.89588 2.07045 2.66285 2.65549 2.64602 2.81514 2.64228 2.84496 2.88949 2.06691 2.07003 2.06629 2.06490 2.06537 2.06650 2.86756 2.91876 2.05854 2.06166 2.06306 2.07389 2.06095 2.06195 2.05410 2.06110 1.53581 2.02455 2.07298 1.95885 1.99323 1.89485 1.89705 1.91483 1.88857 1.87154 1.90448 1.96194 1.88733 1.94443 1.87920 1.88368 2.12208 2.10796 2.05307 2.06620 2.08550 2.13068 2.07644 2.09357 2.11201 2.15292 1.96951 2.15960 1.94532 1.93195 1.93438 1.88475 1.88633 1.87881 1.93951 1.95090 1.92610 1.86886 1.89470 1.88138 2.06624 2.05107 2.16501 2.14467 1.96733 2.17104 1.82526 1.91713 1.88759 1.96671 1.95210 1.91174 1.92253 1.91256 1.87323 1.94101 1.93665 1.87605 1.87038 1.87074 1.97290 1.87627 1.94559 1.92361 2.18190 1.93881 2.16240 1.86976 1.94232 1.89676 1.93495 1.89043 1.92774 1.92463 1.83756 1.91622 1.93742 1.91192 1.93509 0.21610 -2.96823 -0.36474 -2.47947 1.71806 0.09090 -3.06348 -1.06177 3.13038 1.04648 -0.01452 -3.10622 0.01088 3.13496 0.03946 -3.05640 -0.34337 -2.48414 1.76692 -3.11469 1.00231 -1.07534 1.02597 -1.14021 3.06532 -1.00438 3.11263 1.03497 -1.94909 1.17887 0.18253 -2.97270 2.21908 -0.93614 0.99602 -1.10205 3.09773 -3.11071 1.07441 -1.00900 -1.04849 3.13663 1.05322 1.02857 -1.05822 3.13141 -1.11530 3.08109 0.98754 3.10835 1.02156 -1.07199 3.13453 -0.04921 0.00616 3.10560 -3.13793 0.05523 -0.00945 -3.09947 0.00597 3.09226 -3.09233 -0.00603 -1.66904 1.42718 1.42878 -1.75818 0.00111 -3.12091 3.09057 -0.03145 -2.10696 1.02202 1.08727 -2.06694 -2.72532 -0.61710 1.46492 0.46639 2.57461 -1.62655 -2.47960 1.72439 -0.37120 0.64417 -1.43502 2.75257 0.46784 2.59180 -1.60400 2.54944 -1.60978 0.47760 -1.57092 0.55304 2.64042 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00003 -0.00004 -0.00006 -0.00003 -0.00001 0.00001 -0.00005 0.00015 -0.00002 0.00001 -0.00001 -0.00003 -0.00003 0.00003 -0.00004 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 -0.00002 0.00004 -0.00000 0.00005 0.00004 -0.00002 -0.00005 0.00002 0.00002 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00008 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00002 0.00002 -0.00001 -0.00005 0.00002 -0.00009 0.00007 -0.00003 0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00004 -0.00004 -0.00007 0.00003 0.00008 0.00003 -0.00010 -0.00005 0.00021 0.00018 0.00023 0.00008 0.00009 -0.00004 -0.00003 -0.00001 0.00002 0.00010 -0.00003 0.00001 -0.00006 -0.00011 0.00022 0.00024 0.00029 -0.00034 -0.00037 -0.00032 -0.00031 -0.00034 -0.00030 -0.00028 -0.00030 -0.00026 0.00006 -0.00001 -0.00001 -0.00008 0.00001 -0.00006 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 -0.00014 -0.00016 -0.00016 -0.00016 -0.00047 -0.00051 -0.00044 -0.00048 -0.00053 -0.00046 -0.00049 -0.00053 -0.00046 -0.00012 -0.00017 -0.00005 -0.00010 0.00011 0.00008 0.00004 0.00002 0.00002 -0.00007 0.00007 -0.00002 0.00012 0.00017 0.00007 0.00012 0.00000 -0.00005 0.00003 -0.00002 0.00007 0.00008 0.00004 0.00005 -0.00033 -0.00030 -0.00030 -0.00024 -0.00021 -0.00021 -0.00009 -0.00010 -0.00008 -0.00004 -0.00006 -0.00004 -0.00029 -0.00031 -0.00035 -0.00031 -0.00033 -0.00037 -0.00029 -0.00031 -0.00035 -0.00013 0.00003 -0.00004 -0.00006 -0.00003 -0.00001 0.00001 -0.00005 0.00015 -0.00002 0.00001 -0.00001 -0.00003 -0.00003 0.00003 -0.00004 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 -0.00002 0.00004 -0.00000 0.00005 0.00004 -0.00002 -0.00005 0.00002 0.00002 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00008 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00002 0.00002 -0.00001 -0.00005 0.00002 -0.00009 0.00007 -0.00003 0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00004 -0.00004 -0.00007 0.00003 0.00008 0.00003 -0.00010 -0.00005 0.00021 0.00018 0.00023 0.00008 0.00009 -0.00004 -0.00003 -0.00001 0.00002 0.00010 -0.00003 0.00001 -0.00006 -0.00011 0.00022 0.00024 0.00029 -0.00034 -0.00037 -0.00032 -0.00031 -0.00034 -0.00030 -0.00028 -0.00030 -0.00026 0.00006 -0.00001 -0.00001 -0.00008 0.00001 -0.00006 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 -0.00014 -0.00016 -0.00016 -0.00016 -0.00047 -0.00051 -0.00044 -0.00048 -0.00053 -0.00046 -0.00049 -0.00053 -0.00046 -0.00012 -0.00017 -0.00005 -0.00010 0.00011 0.00008 0.00004 0.00002 0.00002 -0.00007 0.00007 -0.00002 0.00012 0.00017 0.00007 0.00012 0.00000 -0.00005 0.00003 -0.00002 0.00007 0.00008 0.00004 0.00005 -0.00033 -0.00030 -0.00030 -0.00024 -0.00021 -0.00021 -0.00009 -0.00010 -0.00008 -0.00004 -0.00006 -0.00004 -0.00029 -0.00031 -0.00035 -0.00031 -0.00033 -0.00037 -0.00029 -0.00031 -0.00035 3.40086 3.47926 2.54942 2.53337 2.55780 2.59700 2.58875 2.52509 2.72851 2.27872 2.50704 2.51109 2.39025 2.76516 2.93111 2.85451 2.06049 2.06411 2.89688 2.89588 2.07044 2.66284 2.65548 2.64600 2.81516 2.64228 2.84497 2.88946 2.06691 2.07003 2.06629 2.06489 2.06537 2.06650 2.86750 2.91876 2.05854 2.06165 2.06306 2.07388 2.06095 2.06192 2.05409 2.06108 1.53584 2.02454 2.07303 1.95889 1.99321 1.89480 1.89707 1.91485 1.88862 1.87153 1.90449 1.96191 1.88734 1.94446 1.87921 1.88365 2.12205 2.10798 2.05308 2.06622 2.08551 2.13065 2.07643 2.09357 2.11201 2.15286 1.96949 2.15968 1.94533 1.93197 1.93439 1.88473 1.88631 1.87879 1.93956 1.95088 1.92611 1.86888 1.89469 1.88132 2.06626 2.05098 2.16508 2.14464 1.96735 2.17105 1.82528 1.91710 1.88757 1.96675 1.95212 1.91173 1.92256 1.91254 1.87324 1.94099 1.93669 1.87601 1.87039 1.87074 1.97291 1.87629 1.94560 1.92356 2.18192 1.93879 2.16239 1.86975 1.94234 1.89674 1.93497 1.89040 1.92776 1.92459 1.83753 1.91616 1.93745 1.91199 1.93512 0.21599 -2.96828 -0.36453 -2.47929 1.71828 0.09098 -3.06339 -1.06180 3.13035 1.04647 -0.01450 -3.10612 0.01085 3.13497 0.03940 -3.05650 -0.34314 -2.48390 1.76721 -3.11503 1.00195 -1.07566 1.02566 -1.14055 3.06503 -1.00466 3.11232 1.03471 -1.94903 1.17886 0.18252 -2.97278 2.21909 -0.93620 0.99588 -1.10218 3.09759 -3.11085 1.07427 -1.00914 -1.04864 3.13647 1.05306 1.02810 -1.05873 3.13097 -1.11579 3.08056 0.98708 3.10787 1.02104 -1.07245 3.13441 -0.04938 0.00611 3.10550 -3.13782 0.05531 -0.00941 -3.09946 0.00599 3.09219 -3.09226 -0.00605 -1.66893 1.42734 1.42885 -1.75806 0.00111 -3.12096 3.09060 -0.03147 -2.10689 1.02209 1.08731 -2.06689 -2.72565 -0.61739 1.46463 0.46615 2.57440 -1.62676 -2.47969 1.72429 -0.37128 0.64413 -1.43508 2.75254 0.46755 2.59149 -1.60436 2.54913 -1.61011 0.47723 -1.57121 0.55273 2.64007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.002311 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.776697e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 708 A 682 A 682 1086 708 102 102 2802.2428261142 43 43 43 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 -0.0535016367 0.000000 3.414211 0.000000 5.070352 2.164481 0.000000 3.652787 2.175150 2.172750 0.000000 7.224515 6.953553 5.950499 6.090050 0.000000 7.605036 6.443273 5.177661 6.094282 2.207769 0.000000 7.089033 7.110509 6.697503 7.070994 2.870462 2.936893 0.000000 6.177779 7.216581 7.189995 6.861428 3.291434 4.496136 2.255813 0.000000 4.751971 3.525373 2.643662 3.014815 3.466535 3.156615 4.249150 4.635205 0.000000 2.646409 3.046811 4.789563 4.534524 7.320592 7.010058 6.388882 6.210349 4.623175 0.000000 3.907279 5.303252 6.120255 5.715064 5.293166 5.639484 3.855249 3.081680 4.313095 3.372584 0.000000 5.215512 6.168948 6.905311 6.895306 5.829286 5.810964 3.656811 3.513528 5.142042 3.977028 1.551058 0.000000 3.677732 4.282089 4.745527 4.485212 4.270107 4.470035 3.436884 3.083001 2.802579 3.255131 1.510562 2.570744 0.000000 2.817031 2.889653 3.631657 3.291097 4.968653 4.924932 4.611340 4.407419 2.400676 2.434960 2.548961 3.607935 1.409117 0.000000 4.868024 5.007456 4.859203 4.852101 2.912502 3.222240 2.345102 2.396972 2.395454 4.548012 2.535512 3.219541 1.405227 2.407699 0.000000 3.579459 2.402653 2.374061 2.366513 4.589619 4.334368 4.884712 4.995340 1.326662 3.409066 3.815399 4.769765 2.412911 1.400213 2.726534 0.000000 5.883124 7.361349 8.313228 8.123294 7.068193 7.236479 4.801123 4.285677 6.596903 4.795293 2.512641 1.532979 3.889468 4.874047 4.595443 6.145114 0.000000 5.391465 5.653789 6.456297 6.808166 6.463970 5.929116 4.311134 4.757478 5.165391 3.441744 2.562513 1.532433 3.064543 3.634943 3.791638 4.666293 2.532450 0.000000 1.799723 2.692911 4.243630 3.611184 6.424689 6.386728 5.878972 5.468212 3.761167 1.264883 2.934377 3.968044 2.504315 1.489706 3.776963 2.528918 4.922894 3.830923 0.000000 5.270788 4.656141 3.945631 4.205545 2.388601 2.379075 2.987771 3.461260 1.328819 5.065070 3.809123 4.501040 2.415189 2.736166 1.398236 2.285366 5.939568 4.787035 4.224996 0.000000 1.841127 3.742949 5.812644 4.736116 8.795463 8.877685 8.323367 7.619656 6.050802 2.466598 4.904983 5.878389 4.912465 3.974159 6.228600 4.751000 6.350617 5.696508 2.529212 6.664649 0.000000 2.684594 3.813513 5.834951 5.282132 8.629518 8.446853 7.710633 7.294342 5.931884 1.463279 4.329483 4.948524 4.494313 3.704884 5.854562 4.656237 5.410300 4.492398 2.267555 6.419394 1.544542 0.000000 3.737126 1.349116 1.340636 1.353545 5.803179 5.404353 6.363674 6.493388 2.381834 3.760954 5.131946 6.093995 3.850302 2.583927 4.250097 1.529051 7.409686 5.790297 3.040590 3.629860 4.608695 4.750911 0.000000 6.017313 6.498864 6.310879 6.293754 2.743745 3.454790 1.336244 1.205857 3.764142 5.702192 2.930737 3.218994 2.520650 3.796377 1.505488 4.230643 4.346712 4.155625 5.023937 2.527938 7.381933 6.938988 5.751175 0.000000 6.709294 5.886356 4.717085 5.186644 1.374279 1.369899 3.071346 3.913370 2.371914 6.560723 5.114841 5.638673 3.844174 4.248268 2.579655 3.617578 7.041412 5.967153 5.735054 1.517445 8.151713 7.929067 4.730732 3.031449 0.000000 8.319796 8.546279 8.110225 8.443454 3.546958 3.873887 1.443786 2.680975 5.627237 7.672648 4.859513 4.470774 4.721124 5.980603 3.687204 6.304953 5.287979 5.273863 7.190366 4.328459 9.568532 8.936930 7.789461 2.358261 4.125298 0.000000 3.196182 5.043272 6.225579 5.630383 6.220754 6.538066 4.932709 4.077185 4.797743 2.728728 1.090366 2.161412 2.140505 2.629962 3.420668 4.020713 2.715902 2.831190 2.417986 4.552127 3.978553 3.420161 5.112248 3.993998 5.958357 5.945095 0.000000 4.321841 6.092212 6.801950 6.185538 5.140196 5.887829 3.857917 2.470486 4.767137 4.320479 1.092287 2.164449 2.122722 3.275553 2.767366 4.433955 2.708429 3.490697 3.725460 4.093229 5.511552 5.140775 5.787410 2.753643 5.241161 4.647527 1.757159 0.000000 5.991510 6.700893 7.117887 7.248670 5.187387 5.170319 2.727531 2.912474 5.094647 4.856844 2.159662 1.095634 2.815216 4.046376 2.952243 5.006987 2.137775 2.140647 4.720234 4.222472 6.822017 5.944503 6.437488 2.539876 5.124327 3.412804 3.051724 2.466160 0.000000 6.139351 7.930737 8.814039 8.439586 6.960264 7.442177 4.828291 3.885111 6.895449 5.489539 2.742438 2.184748 4.162642 5.279002 4.731050 6.535596 1.093764 3.491024 5.414247 6.125365 6.803540 6.059842 7.861545 4.245271 7.137294 5.127249 3.036921 2.481108 2.489783 0.000000 5.465113 7.182482 8.397182 8.081557 7.812363 7.967911 5.721641 5.088705 6.939729 4.372979 2.781435 2.176392 4.202264 4.936884 5.162472 6.290213 1.095413 2.800068 4.651906 6.461223 5.681887 4.720816 7.407305 5.153644 7.694853 6.320286 2.532371 3.092412 3.058385 1.770951 0.000000 6.879019 8.110554 8.995492 8.997296 7.626999 7.612970 5.098958 4.922361 7.305318 5.527103 3.476883 2.176653 4.726889 5.713933 5.292502 6.921630 1.093434 2.771767 5.797685 6.597892 7.221945 6.145548 8.186982 4.911039 7.596853 5.410621 3.735455 3.709530 2.482096 1.770363 1.766853 0.000000 4.885104 5.304926 6.447076 6.666524 7.224857 6.729165 5.288202 5.495065 5.504814 2.720703 2.815105 2.179305 3.394591 3.630930 4.408311 4.756899 2.824038 1.092699 3.392590 5.347470 4.889608 3.568334 5.679649 4.971563 6.658357 6.301359 2.648270 3.811586 3.061516 3.829727 2.650131 3.168225 0.000000 5.339999 5.007015 5.558549 6.155143 5.870383 5.084543 3.949012 4.736736 4.339154 3.350314 2.838296 2.187622 2.758775 3.157465 3.301335 3.936171 3.492305 1.092945 3.626866 4.051729 5.755616 4.626155 5.040994 3.904955 5.199247 5.089849 3.235317 3.817776 2.487685 4.342267 3.817202 3.768238 1.757827 0.000000 6.455241 6.587936 7.305643 7.823873 7.076990 6.386139 4.647203 5.345945 6.041077 4.388229 3.509730 2.170280 4.071737 4.694252 4.612867 5.643561 2.754819 1.093546 4.893354 5.583322 6.641290 5.338859 6.748181 4.748617 6.616613 5.406744 3.813184 4.315257 2.485594 3.760281 3.116399 2.543092 1.774948 1.766606 0.000000 2.436805 4.808979 6.860931 5.635620 9.554369 9.783730 9.030544 8.127314 6.992855 3.359056 5.415808 6.385479 5.643536 4.859961 6.984851 5.721965 6.626103 6.331532 3.435939 7.525745 1.089335 2.206809 5.632187 8.026439 9.012152 10.203721 4.402153 5.892234 7.373265 6.992099 5.846541 7.506795 5.482720 6.536743 7.236167 0.000000 2.414841 3.381872 5.495910 4.449395 9.196698 9.160722 8.931523 8.362121 6.202039 2.989681 5.749360 6.719481 5.533087 4.400387 6.765651 4.891187 7.312135 6.402261 3.056635 7.000581 1.090983 2.197725 4.399781 8.033979 8.442152 10.240155 4.903800 6.398571 7.619607 7.805850 6.679446 8.156287 5.603836 6.318484 7.338282 1.780922 0.000000 3.616311 4.012219 6.070254 5.763012 9.401834 9.011534 8.431824 8.215136 6.531935 2.098535 5.240367 5.673754 5.336134 4.465535 6.646166 5.252965 6.133000 4.965713 3.108254 7.114915 2.190355 1.091724 5.141388 7.769199 8.597481 9.679944 4.387982 6.121032 6.658636 6.883282 5.419639 6.745893 3.976370 5.043195 5.686733 2.773747 2.410147 0.000000 3.179537 4.822427 6.761173 6.172030 8.922767 8.844166 7.741779 7.191909 6.539705 2.074173 4.139868 4.612275 4.670632 4.187840 6.066346 5.332336 4.775563 4.285948 2.844953 6.836445 2.191540 1.097457 5.649432 6.958957 8.347202 8.856951 3.134868 4.874210 5.678895 5.407065 3.945430 5.485249 3.304690 4.676583 5.048596 2.405743 3.063709 1.765343 0.000000 6.953036 5.851581 4.391677 4.874260 2.009466 2.001239 4.160675 4.844517 2.455334 7.007560 5.922407 6.575581 4.550060 4.680021 3.432842 3.771317 7.995617 6.832431 6.120164 2.156058 8.417568 8.336402 4.585803 4.049523 1.090609 5.167902 6.669827 6.061644 6.141837 8.098444 8.582487 8.596298 7.436445 6.008555 7.528984 9.303591 8.586506 8.969129 8.862123 0.000000 8.342914 8.908788 8.716675 8.920049 4.426325 4.856839 2.089693 2.657972 6.248933 7.667030 4.647696 4.092616 4.854395 6.206003 4.071423 6.749343 4.624660 5.056883 7.261448 4.975499 9.514581 8.832144 8.266501 2.662412 5.012874 1.091137 5.692108 4.341695 3.035962 4.358923 5.696042 4.666517 6.064634 5.102901 5.105874 10.061225 10.274672 9.598365 8.619162 6.075664 0.000000 9.080462 8.983599 8.412300 8.994476 4.044156 3.868553 2.023232 3.732036 6.066218 8.201579 5.627749 5.054712 5.416310 6.587904 4.364288 6.809166 5.900775 5.612631 7.816936 4.825530 10.244769 9.515133 8.239260 3.228700 4.459298 1.086982 6.700806 5.555399 3.975690 5.867533 6.944251 5.866397 6.686027 5.344028 5.585957 10.932844 10.871892 10.175666 9.466112 5.464031 1.795110 0.000000 8.632522 8.958588 8.400692 8.591956 3.157786 3.995749 2.083391 2.700094 5.827730 8.287640 5.392695 5.251988 5.162255 6.398843 4.011335 6.620609 6.037484 6.170985 7.666214 4.501536 10.024139 9.536860 8.084409 2.648757 4.060714 1.090689 6.473217 5.018794 4.251519 5.733633 7.044523 6.260299 7.154521 5.963116 6.399992 10.637999 10.681641 10.336970 9.487093 5.008524 1.782261 1.793302 0.000000 C16H17F5N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.157,.5364,-1.5679;3.0553,-1.7748,.943;1.6985,-3.4379,1.2225;2.4121,-2.9497,-.7708;-3.5939,-1.9899,-1.0803;-3.361,-2.3463,1.086;-3.6618,.4861,.3703;-2.9852,1.1919,-1.6627;-.3544,-2.1716,.1403;2.6569,1.2458,.9321;-.2699,2.0905,-.5153;-.939,2.9149,.6154;-.2904,.5973,-.2882;.891,-.1265,-.0311;-1.5003,-.117,-.3109;.7934,-1.5075,.1781;-.8875,4.4028,.2498;-.3025,2.653,1.9845;2.2019,.5812,-.0432;-1.4759,-1.4977,-.0916;4.5641,1.267,-.6319;3.9097,1.9261,.6022;1.9997,-2.4195,.4043;-2.7872,.5944,-.6342;-2.7024,-2.391,-.1144;-4.9713,1.0455,.1321;.7596,2.4309,-.6305;-.787,2.3,-1.4543;-1.9935,2.6227,.6722;-1.3694,4.5951,-.7131;.1494,4.7496,.1844;-1.3921,5.0073,1.0084;.7628,2.8962,1.9766;-.3901,1.604,2.2784;-.7917,3.2574,2.7534;5.0935,1.9831,-1.2594;5.2406,.459,-.3498;4.5782,1.9003,1.4648;3.6679,2.978,.4036;-2.417,-3.4252,-.3104;-4.8954,2.1164,-.0623;-5.5346,.8536,1.0418;-5.4341,.5513,-.723; 0.2546050 0.1570134 0.1117142 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= 682 RedAO= T EigKep= 1.17D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.51D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.77225355384 -1777.77225355401 -0.000000000172 -1777.77225355 2 1.772291993118e+03 -9.791830652708e+03 3.439577081559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414561759 LenY= 1414059787 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13340 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.20% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.86D-14 1.00D-09 XBig12= 2.30D+02 5.64D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.86D-14 1.00D-09 XBig12= 7.94D+01 1.89D+00. 129 vectors produced by pass 2 Test12= 5.86D-14 1.00D-09 XBig12= 7.76D-01 8.13D-02. 129 vectors produced by pass 3 Test12= 5.86D-14 1.00D-09 XBig12= 4.92D-03 7.20D-03. 129 vectors produced by pass 4 Test12= 5.86D-14 1.00D-09 XBig12= 1.59D-05 2.60D-04. 118 vectors produced by pass 5 Test12= 5.86D-14 1.00D-09 XBig12= 2.67D-08 1.00D-05. 52 vectors produced by pass 6 Test12= 5.86D-14 1.00D-09 XBig12= 3.70D-11 4.41D-07. 3 vectors produced by pass 7 Test12= 5.86D-14 1.00D-09 XBig12= 5.08D-14 2.13D-08. 1 vectors produced by pass 8 Test12= 5.86D-14 1.00D-09 XBig12= 7.98D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 819 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.963 6.530 233.099 -1.659 1.966 179.656 368.078 10.425 343.539 3.745 -2.322 316.030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71517.800S 2024-09-11T22:54:26.000 -88.87348 -24.72407 -24.71980 -24.71917 -24.70489 -24.69885 -19.19099 -19.13603 -14.35530 -14.33021 -10.44311 -10.35525 -10.33014 -10.26832 -10.26762 -10.26105 -10.24368 -10.24159 -10.23933 -10.23647 -10.22733 -10.22524 -10.19207 -10.19088 -10.16843 -10.16015 -7.95982 -5.92341 -5.91987 -5.91398 -1.32993 -1.27048 -1.24218 -1.23841 -1.21299 -1.13521 -1.04806 -1.00382 -0.97381 -0.87647 -0.85010 -0.81655 -0.80379 -0.77722 -0.76441 -0.74428 -0.72223 -0.72189 -0.69348 -0.67418 -0.64933 -0.63596 -0.61360 -0.60935 -0.60742 -0.59957 -0.58618 -0.57543 -0.56463 -0.56166 -0.55236 -0.54023 -0.51750 -0.50645 -0.50409 -0.49663 -0.49009 -0.48586 -0.48185 -0.47748 -0.46573 -0.45926 -0.45178 -0.44940 -0.44750 -0.44572 -0.43943 -0.43681 -0.42855 -0.42353 -0.42017 -0.41700 -0.41635 -0.41375 -0.41004 -0.39974 -0.39515 -0.38486 -0.38168 -0.36806 -0.36206 -0.35855 -0.34908 -0.34620 -0.33867 -0.33009 -0.32275 -0.30965 -0.30745 -0.29499 -0.28873 -0.25253 -0.08552 -0.07413 -0.03508 -0.01953 -0.01536 -0.00756 0.00065 0.01072 0.01570 0.01689 0.02090 0.02601 0.02876 0.03504 0.03697 0.04154 0.04353 0.04389 0.04870 0.05274 0.05641 0.06050 0.06281 0.07025 0.07687 0.07831 0.07994 0.08164 0.09096 0.09271 0.09529 0.09716 0.09828 0.10011 0.10488 0.10639 0.10975 0.11426 0.11624 0.11733 0.12157 0.12558 0.12892 0.13238 0.13878 0.13890 0.14264 0.14370 0.14628 0.14874 0.15115 0.15790 0.16069 0.16188 0.16238 0.17136 0.17185 0.17292 0.17528 0.17961 0.18135 0.18284 0.18653 0.18972 0.19128 0.19261 0.19382 0.20005 0.20379 0.20449 0.20856 0.21081 0.21257 0.21765 0.21990 0.22094 0.22737 0.23019 0.23159 0.23546 0.23710 0.23860 0.24317 0.24549 0.25104 0.25342 0.25651 0.26005 0.26259 0.26546 0.26629 0.26993 0.27303 0.27898 0.28182 0.28416 0.28647 0.28781 0.29391 0.29889 0.30014 0.30149 0.30554 0.31028 0.31675 0.31763 0.32513 0.32697 0.33142 0.33372 0.33614 0.34053 0.34550 0.34672 0.35017 0.35195 0.35447 0.35919 0.36224 0.36716 0.36797 0.37384 0.37710 0.38068 0.38682 0.39046 0.39319 0.39790 0.40078 0.40569 0.40815 0.41642 0.41972 0.42250 0.42856 0.43373 0.43487 0.44040 0.44479 0.44858 0.46071 0.46383 0.46479 0.47346 0.47926 0.48260 0.49020 0.49721 0.49790 0.50289 0.51059 0.51345 0.51997 0.52336 0.52799 0.53442 0.53662 0.54677 0.54929 0.55212 0.55483 0.56636 0.56767 0.57085 0.58247 0.59234 0.59373 0.60599 0.60729 0.61235 0.62124 0.62693 0.62996 0.63998 0.64552 0.64954 0.65271 0.66109 0.66536 0.66715 0.67081 0.67888 0.68139 0.68737 0.68917 0.69149 0.69602 0.69934 0.70424 0.70939 0.71321 0.72114 0.72749 0.72808 0.73142 0.74085 0.74526 0.75255 0.75774 0.76490 0.76764 0.76919 0.78568 0.78909 0.79349 0.79782 0.80192 0.81184 0.81496 0.83095 0.83802 0.84449 0.86437 0.87931 0.88372 0.88986 0.90233 0.90801 0.91595 0.92992 0.93460 0.93730 0.94458 0.96094 0.96663 0.97518 0.97912 0.99506 1.00233 1.00564 1.01692 1.02748 1.03559 1.04590 1.05725 1.06267 1.07213 1.07780 1.08216 1.08854 1.10293 1.11143 1.12133 1.12492 1.14184 1.15600 1.16991 1.17664 1.17845 1.18782 1.20800 1.21573 1.21857 1.22496 1.23410 1.25908 1.26621 1.27335 1.28317 1.31820 1.32117 1.33622 1.34355 1.34739 1.36029 1.36322 1.38291 1.38461 1.39055 1.40757 1.41167 1.42223 1.42716 1.43163 1.44457 1.44818 1.45539 1.46232 1.46427 1.47092 1.47180 1.48226 1.48749 1.49436 1.49806 1.50324 1.50731 1.51271 1.51520 1.52449 1.52787 1.53787 1.54221 1.54539 1.54945 1.55743 1.56344 1.56636 1.57236 1.57914 1.58240 1.58895 1.59589 1.59909 1.60451 1.61295 1.61445 1.61677 1.62311 1.62984 1.63268 1.64080 1.64672 1.65119 1.65626 1.65849 1.67655 1.68204 1.68521 1.68962 1.69962 1.70612 1.71433 1.72110 1.73391 1.74992 1.76085 1.76493 1.77450 1.77714 1.78223 1.78970 1.80455 1.80969 1.81682 1.82247 1.83361 1.83866 1.85633 1.86245 1.86767 1.87825 1.88919 1.90373 1.90528 1.92490 1.92991 1.93937 1.94460 1.95575 1.95950 1.97530 1.98251 2.00249 2.00941 2.02300 2.03694 2.04709 2.05473 2.06456 2.07210 2.08376 2.08777 2.08975 2.10318 2.11131 2.12217 2.13476 2.14400 2.14925 2.16203 2.17928 2.19328 2.19907 2.22085 2.22919 2.23272 2.24498 2.26291 2.27627 2.27928 2.32335 2.34223 2.35406 2.36567 2.38335 2.39927 2.42221 2.43272 2.44420 2.45596 2.46149 2.47457 2.48912 2.50281 2.50494 2.50768 2.51038 2.52037 2.53904 2.54272 2.54488 2.55621 2.56862 2.58042 2.59135 2.61068 2.61084 2.62205 2.62749 2.63545 2.64801 2.65572 2.65837 2.69346 2.70165 2.71828 2.72339 2.73994 2.75066 2.76587 2.77861 2.78384 2.79556 2.80239 2.81309 2.83071 2.83986 2.84845 2.86394 2.86615 2.87861 2.89705 2.89866 2.90992 2.92072 2.92614 2.94216 2.95670 2.97234 2.97881 2.98949 3.00009 3.01516 3.03436 3.04863 3.06125 3.06397 3.08459 3.09936 3.10761 3.12297 3.16877 3.17514 3.20509 3.22583 3.23672 3.24499 3.25608 3.26688 3.28324 3.32588 3.35561 3.38701 3.39424 3.47773 3.54974 3.57656 3.58233 3.60884 3.61884 3.62814 3.68839 3.71270 3.71570 3.74892 3.75692 3.76890 3.77088 3.77855 3.78131 3.78408 3.79015 3.79547 3.79765 3.82304 3.82836 3.84048 3.84191 3.84799 3.85053 3.86873 3.88910 3.89276 3.91124 3.92116 3.93837 3.97962 4.02484 4.03495 4.04190 4.05085 4.08300 4.11318 4.12593 4.12805 4.14666 4.16635 4.19424 4.20277 4.25086 4.29769 4.31705 4.33684 4.43002 4.48830 4.53185 4.68974 4.77227 4.91081 4.91360 4.93672 4.95184 5.09102 5.15219 5.22111 5.25819 5.41152 5.62070 5.86672 6.35127 6.37191 6.38339 6.38665 6.39220 6.39682 6.41435 6.42317 6.45520 6.46299 6.48286 6.57718 6.72666 6.76155 6.77223 8.02117 17.36070 17.47828 17.51159 23.51441 23.61157 23.68456 23.80422 23.82832 23.84170 23.86343 23.87466 23.87646 23.90870 23.92714 23.96407 23.99644 24.00071 24.03128 24.06967 35.61982 35.68299 49.90659 50.01496 66.76047 66.76572 66.77316 66.82923 66.83450 189.21188 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O N N 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 H H H H -0.071553 -0.037054 -0.063525 -0.043671 -0.075682 -0.090273 0.109322 -0.087925 0.164806 0.065342 -0.753832 0.286758 0.660652 0.794716 0.650423 -1.699872 -0.550921 -0.624302 -0.445411 -0.628672 -0.611170 -0.085561 1.292390 -0.986228 0.143655 -0.183275 0.173647 0.202437 0.162290 0.144853 0.132613 0.143183 0.168329 0.149819 0.140539 0.199505 0.222820 0.168186 0.161213 0.195623 0.165862 0.163924 0.176020 -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 S F F F F F O O N N C C C C C C C C C C C C C C C C -0.071553 -0.037054 -0.063525 -0.043671 -0.075682 -0.090273 0.109322 -0.087925 0.164806 0.065342 -0.377748 0.449048 0.660652 0.794716 0.650423 -1.699872 -0.130272 -0.165615 -0.445411 -0.628672 -0.188845 0.243838 1.292390 -0.986228 0.339278 0.322532 0.00000 3.97102163e-01 1.61086704e+00 1.20658651e-01 2.74962751e+02 6.53001120e+00 2.33098911e+02 -1.65895173e+00 1.96584562e+00 1.79655679e+02 -0.0006 0.0003 0.0009 1.1663 1.2560 2.3620 22.9965 29.0894 35.5764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9895 29.0869 35.5744 40.5145 53.0212 55.9678 67.8766 73.9335 79.8510 86.5666 103.5371 129.1533 137.6495 139.9527 144.0204 149.3460 191.7385 211.9375 226.2783 234.1864 241.2487 250.0704 256.0251 273.4118 276.2129 301.4884 318.1986 319.0655 359.2628 385.9685 400.1891 425.9008 443.6965 477.9701 508.3205 513.1139 538.1326 560.8102 569.5671 618.5750 625.9757 638.3894 670.7030 682.8438 693.6751 704.6624 730.1342 768.2384 788.7278 814.7243 821.8474 851.5468 853.7585 894.2303 920.7801 931.8463 941.6502 948.3074 960.4219 975.2687 1007.6302 1009.9862 1019.4561 1040.6792 1056.4423 1105.4560 1120.8663 1133.6661 1141.0835 1160.7520 1167.8077 1171.2864 1172.8894 1192.1366 1204.6460 1217.3533 1226.0748 1265.9488 1295.6473 1297.9112 1310.3675 1331.4231 1337.9987 1343.3366 1364.0163 1367.0454 1383.7554 1386.6964 1409.5857 1432.2511 1442.2514 1447.0843 1470.5585 1478.4575 1483.9223 1485.7887 1492.6234 1493.5057 1493.7405 1502.8711 1506.2755 1514.9251 1588.8840 1603.7665 1698.3576 1785.1437 3009.1982 3013.6854 3024.0319 3027.6771 3048.8656 3062.9203 3063.5209 3076.9174 3085.0899 3087.0157 3090.4161 3100.9278 3110.2481 3113.2129 3125.1977 3128.3400 3164.7247 10.9142 6.8570 4.0790 3.7455 5.8152 3.9349 7.2545 4.4244 5.8751 4.7245 2.8961 7.8863 2.7116 3.3501 3.3440 2.4833 5.5211 6.0192 5.4098 10.6958 1.1027 1.6344 4.1831 2.6677 4.5577 8.8075 3.9854 4.6113 5.4744 4.3393 3.9664 2.9603 2.4590 11.4270 8.6682 6.7778 7.7712 12.0346 9.0760 7.1763 7.8195 9.0490 7.2260 8.0523 9.5830 3.0362 11.5903 8.8880 8.4833 3.9792 4.9950 3.5491 2.3224 2.8797 2.3488 3.0301 1.4256 2.0443 4.1642 1.5177 3.8183 4.4999 1.6618 8.5480 5.7237 6.0067 11.5569 2.1508 2.1243 1.3211 8.8089 1.2867 4.6746 1.9631 2.1501 1.3457 2.1000 2.3332 1.7883 1.8916 2.0478 2.1710 1.7133 1.4275 1.2765 1.3688 2.0361 1.4802 1.2385 1.2408 5.6519 5.2317 1.2693 1.0857 1.0442 1.0535 1.0485 1.0722 1.0708 1.0743 1.0772 1.0543 9.5278 9.3394 10.3059 11.6013 1.0703 1.0370 1.0799 1.0369 1.0299 1.0625 1.0608 1.1004 1.0907 1.1023 1.1014 1.1015 1.1015 1.0896 1.1073 1.1079 1.1067 0.0034 0.0034 0.0030 0.0036 0.0096 0.0073 0.0197 0.0142 0.0221 0.0209 0.0183 0.0775 0.0303 0.0387 0.0409 0.0326 0.1196 0.1593 0.1632 0.3456 0.0378 0.0602 0.1616 0.1175 0.2049 0.4717 0.2377 0.2766 0.4163 0.3809 0.3743 0.3164 0.2852 1.5381 1.3196 1.0514 1.3259 2.2300 1.7347 1.6178 1.8053 2.1728 1.9152 2.2121 2.7169 0.8883 3.6404 3.0906 3.1093 1.5562 1.9878 1.5163 0.9974 1.3568 1.1733 1.5502 0.7448 1.0832 2.2631 0.8505 2.2841 2.7045 1.0176 5.4544 3.7637 4.3249 8.5546 1.6287 1.6297 1.0487 7.0781 1.0401 3.7889 1.6438 1.8383 1.1750 1.8600 2.2031 1.7687 1.8775 2.0717 2.2674 1.8072 1.5178 1.3993 1.5072 2.2970 1.6770 1.4499 1.4997 6.9268 6.4548 1.6173 1.3983 1.3548 1.3703 1.3763 1.4091 1.4078 1.4296 1.4399 1.4256 14.1719 14.1531 17.5144 21.7823 5.7102 5.5494 5.8184 5.6004 5.6406 5.8727 5.8657 6.1378 6.1165 6.1889 6.1978 6.2407 6.2781 6.2218 6.3718 6.3882 6.5303 0.0468 0.2864 0.1588 0.1693 0.3991 1.3468 0.6873 0.5545 2.3385 0.1627 0.1404 0.2232 0.6812 2.3904 1.0798 1.2708 1.5656 0.3351 0.0980 0.4355 0.0756 2.1666 0.2929 4.2993 0.2465 0.8647 9.0240 16.9637 0.9955 6.9481 6.0991 4.5170 2.0402 1.3350 13.8839 3.1957 3.2420 0.7473 4.3688 3.6737 2.6282 5.8455 14.5930 8.5861 1.8164 0.5544 11.0535 21.7038 28.7907 3.2917 8.5724 0.9948 14.6163 35.0492 35.1770 19.3466 1.8999 11.8083 26.2013 1.6549 30.3252 47.2970 3.3579 178.5215 6.7886 32.6049 238.2719 56.0349 26.3545 12.9523 231.2018 3.1719 488.4032 27.3687 25.1342 8.7333 122.0462 14.1471 82.5844 120.1413 5.1925 81.2608 34.7477 7.8046 7.4297 7.0316 84.0090 33.2826 8.9028 7.7331 22.9225 3.9887 23.9873 3.6110 8.9519 3.2435 8.1187 1.3727 2.7603 5.1332 5.0795 18.6227 20.5051 19.7060 93.5248 213.7435 28.2059 29.0037 15.3333 16.0128 28.2996 13.4034 6.4962 27.2305 23.9797 12.4482 53.2594 17.4592 22.3458 13.7233 12.7329 5.5744 8.8635 -0.06 0.02 -0.07 0.10 0.05 -0.20 0.01 0.22 0.37 -0.20 -0.31 0.16 0.06 0.02 -0.13 -0.02 -0.05 -0.13 -0.01 -0.04 -0.03 0.02 0.05 0.01 0.01 0.02 -0.01 0.05 0.03 -0.05 -0.00 0.03 0.07 0.01 -0.03 0.12 0.01 0.02 0.02 0.01 0.02 0.02 0.01 0.02 -0.01 0.01 0.02 0.02 0.01 -0.01 0.20 0.01 -0.10 0.10 0.01 0.02 -0.02 0.02 0.01 -0.04 -0.02 0.02 -0.13 0.04 0.02 -0.11 -0.02 0.01 0.08 0.01 0.01 -0.01 0.03 -0.00 -0.11 -0.01 -0.05 -0.04 -0.00 0.04 0.08 -0.01 0.07 0.09 0.01 -0.03 0.11 0.02 0.05 0.21 0.02 -0.01 0.22 0.02 -0.05 0.23 0.02 -0.12 0.11 -0.00 -0.12 0.05 0.03 -0.13 0.14 -0.04 0.01 -0.16 -0.01 0.01 -0.16 0.08 0.03 -0.14 0.03 0.02 -0.10 0.05 0.01 -0.13 -0.03 -0.04 0.01 -0.03 -0.10 -0.06 0.01 -0.02 -0.07 -0.00 -0.16 -0.06 -0.09 0.06 0.25 -0.04 -0.02 -0.03 0.16 0.16 0.09 0.02 0.02 -0.07 -0.02 -0.03 -0.07 -0.01 -0.02 -0.00 -0.01 0.03 0.02 -0.00 0.02 0.01 0.01 0.10 -0.13 -0.02 0.02 0.04 -0.01 -0.02 0.08 -0.01 0.02 0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.02 0.09 0.00 0.18 -0.07 -0.15 0.08 0.00 0.01 -0.06 -0.00 0.01 -0.02 0.01 -0.08 -0.14 0.01 0.06 -0.21 0.00 0.05 0.08 -0.01 0.01 0.00 0.01 0.00 -0.06 -0.02 -0.02 0.00 -0.02 0.03 0.04 -0.03 0.05 0.05 -0.03 0.04 0.02 0.15 0.10 0.17 0.11 -0.04 0.26 0.08 -0.02 0.20 -0.05 -0.24 0.13 -0.18 -0.15 0.02 -0.04 -0.15 0.10 0.01 -0.15 -0.21 -0.00 -0.05 -0.06 0.02 0.15 -0.21 0.02 0.04 -0.32 0.02 0.01 -0.07 -0.02 -0.02 0.03 -0.02 -0.05 -0.01 -0.01 -0.00 -0.01 0.01 -0.04 0.01 -0.03 0.00 0.06 -0.03 0.00 0.02 0.03 0.00 0.04 0.02 0.05 -0.10 -0.01 -0.10 -0.12 0.01 -0.06 0.08 -0.04 0.08 0.11 -0.00 -0.00 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.00 0.02 0.03 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.16 0.01 -0.12 0.17 0.19 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.04 0.02 -0.05 0.00 0.02 -0.02 -0.01 -0.01 0.00 0.03 -0.01 0.02 0.07 0.01 -0.01 -0.11 -0.00 -0.06 0.15 -0.00 0.00 -0.03 -0.02 -0.01 0.00 0.05 -0.07 0.11 -0.29 -0.11 -0.08 -0.20 0.09 -0.27 -0.12 0.01 -0.11 0.13 0.33 -0.15 0.34 0.19 0.02 0.15 0.16 -0.04 0.03 -0.06 -0.00 0.00 -0.05 0.02 0.01 -0.01 -0.01 0.03 -0.02 -0.03 0.02 0.01 -0.18 -0.02 -0.05 0.21 0.02 -0.13 0.15 -0.02 -0.01 0.13 0.06 -0.02 0.04 0.00 0.02 -0.03 -0.01 0.04 0.04 -0.01 -0.05 0.02 -0.03 0.03 -0.00 0.05 -0.08 -0.03 0.05 0.00 0.10 -0.08 0.01 0.06 0.00 -0.01 -0.06 -0.06 0.04 -0.01 -0.01 -0.01 -0.07 -0.02 0.03 -0.11 -0.01 -0.01 -0.05 -0.01 -0.00 -0.04 -0.01 -0.01 -0.03 0.00 -0.00 -0.04 0.18 0.03 -0.07 -0.17 -0.07 -0.05 -0.01 0.01 -0.01 0.00 -0.01 -0.05 0.01 0.01 0.09 -0.05 0.05 0.03 -0.00 0.00 -0.01 -0.02 -0.00 0.04 0.00 -0.02 -0.06 0.05 0.04 0.20 -0.00 -0.02 -0.06 0.01 -0.03 -0.08 -0.05 0.14 -0.21 0.31 0.10 -0.12 0.22 -0.07 0.06 0.15 0.07 -0.11 -0.14 -0.22 0.05 -0.35 -0.06 -0.07 -0.16 -0.01 -0.09 0.04 -0.01 0.09 -0.00 0.02 0.15 -0.10 0.09 0.06 -0.06 0.04 -0.02 0.00 -0.00 -0.12 0.06 0.04 0.21 0.11 0.04 0.24 -0.03 0.07 0.23 -0.15 0.18 -0.07 -0.04 -0.03 0.13 -0.03 -0.06 0.02 0.05 0.03 0.07 0.03 -0.00 -0.07 -0.05 -0.04 -0.06 0.02 -0.01 0.02 0.01 -0.00 0.02 -0.01 -0.03 0.04 0.05 -0.13 0.06 0.04 -0.04 -0.04 0.09 0.01 -0.05 0.01 -0.04 0.00 -0.00 -0.04 0.04 0.00 -0.03 0.00 -0.01 -0.03 0.06 0.22 0.01 -0.07 0.06 -0.02 -0.04 -0.01 -0.03 0.03 -0.01 -0.03 0.01 -0.10 0.18 -0.14 0.00 -0.04 0.04 -0.01 -0.03 0.07 0.01 -0.01 0.01 -0.01 -0.02 -0.04 0.03 0.02 0.04 0.05 -0.08 -0.07 0.03 -0.05 -0.03 0.07 0.10 -0.06 0.25 0.03 -0.08 0.25 -0.08 -0.05 0.25 0.06 -0.08 0.08 -0.11 -0.03 -0.03 -0.01 -0.03 0.10 0.03 -0.05 -0.24 0.31 -0.11 0.01 0.20 -0.33 0.09 -0.16 -0.04 -0.05 -0.02 0.23 -0.01 -0.02 -0.04 0.05 0.02 0.06 0.04 0.02 0.05 0.01 0.04 0.04 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 -0.01 0.03 0.04 -0.03 0.04 -0.03 0.03 0.02 0.05 -0.03 -0.01 0.07 0.13 0.02 -0.00 -0.10 -0.09 0.01 -0.03 -0.04 -0.02 0.00 -0.01 -0.02 -0.02 0.02 -0.04 -0.07 0.04 0.00 -0.03 -0.02 0.00 -0.03 -0.01 0.01 -0.04 -0.05 0.01 -0.03 -0.02 -0.17 -0.07 0.04 0.03 -0.03 0.02 -0.01 -0.01 -0.00 0.01 -0.04 -0.05 -0.03 0.06 -0.02 -0.04 0.04 -0.01 0.01 -0.02 0.02 0.02 -0.02 -0.05 0.00 -0.02 -0.04 0.13 0.29 0.08 -0.03 0.00 0.03 -0.02 -0.01 0.02 -0.02 -0.15 0.08 -0.24 -0.10 0.07 -0.20 0.01 -0.01 -0.18 -0.11 0.07 0.00 0.07 -0.02 0.14 -0.04 0.01 -0.01 -0.09 0.04 -0.06 0.08 -0.03 0.00 0.08 -0.03 -0.03 0.05 -0.02 -0.07 0.03 -0.01 -0.03 -0.02 -0.07 0.26 0.27 0.00 0.17 0.43 0.13 -0.00 0.31 0.14 0.01 0.09 -0.04 -0.06 0.07 0.08 -0.08 0.08 0.05 0.05 0.01 0.08 -0.18 0.08 0.18 0.22 -0.15 0.10 -0.01 -0.03 -0.05 -0.07 0.03 -0.06 -0.01 0.04 -0.09 0.03 -0.09 0.02 -0.02 0.03 -0.06 0.04 -0.02 0.01 -0.02 0.03 -0.11 -0.02 0.04 -0.09 -0.02 0.03 -0.11 -0.02 0.04 -0.06 0.01 -0.00 0.09 0.12 -0.08 -0.03 -0.01 0.02 -0.04 -0.01 0.03 -0.10 0.05 -0.11 0.05 0.09 -0.16 0.10 -0.03 0.05 0.04 -0.03 0.02 -0.07 0.00 0.00 -0.03 -0.05 -0.12 -0.04 -0.02 0.03 -0.10 -0.07 0.08 -0.03 0.05 -0.04 0.06 -0.06 0.04 0.13 -0.00 0.01 0.04 0.05 -0.05 0.15 0.11 -0.05 -0.08 0.17 -0.09 -0.08 0.15 -0.13 0.02 0.12 -0.09 0.12 -0.02 -0.19 -0.01 0.07 -0.30 0.11 0.18 -0.13 0.19 -0.01 0.03 -0.19 -0.13 -0.12 -0.07 -0.02 -0.14 -0.02 -0.03 -0.18 -0.02 0.05 -0.04 0.04 -0.04 -0.07 0.01 -0.06 -0.05 -0.01 -0.01 -0.07 0.01 -0.08 0.06 0.07 0.05 -0.04 0.04 -0.00 -0.02 -0.03 0.04 0.05 0.01 -0.02 -0.02 -0.04 -0.08 0.09 -0.03 0.04 -0.02 0.01 0.10 -0.01 0.04 0.02 -0.02 -0.00 0.01 -0.04 -0.01 0.01 0.00 -0.01 -0.01 -0.04 -0.03 0.07 -0.01 0.02 0.16 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.00 -0.03 -0.06 0.23 -0.00 -0.16 0.22 -0.05 -0.03 -0.06 -0.01 0.02 0.02 -0.01 -0.02 0.01 -0.00 -0.02 -0.08 -0.07 0.04 -0.03 -0.03 0.01 -0.00 0.03 0.10 -0.02 0.09 0.02 -0.02 0.04 0.07 -0.02 -0.05 0.12 -0.01 0.04 0.14 0.07 -0.02 0.23 0.01 0.01 0.15 -0.01 0.03 -0.16 0.26 -0.05 0.06 0.35 0.06 -0.17 0.36 -0.04 -0.29 0.18 -0.12 -0.04 0.02 -0.07 -0.07 -0.07 -0.06 -0.05 -0.12 -0.10 0.03 -0.10 -0.10 0.08 0.04 -0.01 -0.03 0.05 0.02 -0.02 0.05 0.03 0.05 -0.01 0.04 0.06 -0.14 -0.08 -0.14 0.27 0.00 0.02 -0.03 0.04 -0.10 -0.03 -0.00 -0.01 0.00 -0.01 -0.07 -0.01 -0.03 -0.03 -0.01 -0.08 0.07 -0.07 0.02 -0.02 -0.01 -0.11 -0.01 -0.01 -0.11 -0.02 -0.01 -0.07 -0.01 0.00 -0.06 0.02 -0.05 0.09 0.20 -0.12 -0.04 -0.01 0.01 -0.07 -0.01 -0.01 -0.01 0.02 0.02 0.10 -0.06 0.00 0.06 -0.00 0.02 0.00 -0.04 -0.02 -0.01 -0.03 0.01 0.07 0.00 -0.05 0.13 -0.04 -0.01 -0.17 -0.13 0.02 -0.02 0.08 -0.09 0.11 -0.08 -0.00 0.15 0.01 -0.04 0.00 0.10 -0.09 0.18 0.18 -0.05 -0.11 0.29 -0.14 -0.10 0.22 -0.19 0.03 0.07 0.03 0.14 -0.00 0.01 0.13 -0.11 -0.01 0.11 -0.05 0.00 0.06 -0.04 -0.03 0.29 -0.03 -0.04 0.14 0.07 -0.06 0.17 -0.05 -0.04 0.16 -0.04 -0.04 0.05 0.03 0.07 -0.06 0.08 0.04 -0.01 -0.04 0.07 -0.05 0.01 -0.03 -0.03 -0.01 -0.13 -0.04 -0.04 0.07 0.00 -0.07 -0.18 -0.09 -0.00 -0.00 0.03 -0.04 0.06 0.02 -0.06 -0.00 0.00 0.10 0.06 0.06 -0.06 0.00 0.04 -0.05 0.03 0.05 -0.04 -0.02 0.03 -0.02 0.03 0.04 0.19 0.05 0.02 0.21 0.06 0.01 -0.05 0.03 0.04 -0.02 -0.02 0.02 -0.02 -0.09 0.06 -0.02 0.01 -0.00 0.01 0.05 -0.02 -0.05 -0.06 -0.02 0.01 -0.06 -0.04 -0.03 0.08 -0.04 -0.06 -0.03 -0.13 -0.16 -0.01 0.06 0.09 0.13 0.15 0.13 0.08 0.06 0.22 -0.04 -0.07 0.31 0.11 0.06 0.22 0.01 -0.08 0.19 0.06 0.04 0.30 0.09 0.04 0.05 -0.16 0.04 -0.09 -0.13 0.13 -0.04 0.06 0.01 0.00 0.00 -0.09 0.04 -0.04 -0.08 0.01 0.04 -0.23 0.01 0.26 0.02 -0.08 -0.06 0.07 -0.01 -0.00 -0.00 -0.00 0.04 -0.01 0.03 0.02 0.01 0.01 0.02 -0.00 -0.00 -0.13 0.02 0.01 -0.06 0.03 -0.08 -0.07 -0.07 0.07 0.18 0.08 -0.00 -0.01 0.01 -0.03 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.00 -0.03 -0.02 -0.02 -0.02 -0.00 -0.02 -0.03 -0.02 -0.01 -0.01 -0.00 -0.01 0.03 -0.01 -0.01 0.04 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.03 -0.03 -0.01 0.01 0.01 0.02 -0.00 -0.01 0.02 0.01 0.01 -0.06 0.03 0.02 0.17 -0.03 -0.01 -0.03 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 -0.03 -0.04 0.06 -0.00 0.00 0.04 -0.01 -0.03 0.05 -0.01 -0.02 0.04 -0.02 -0.01 0.02 -0.05 0.04 -0.04 -0.05 0.05 -0.04 0.01 0.02 -0.02 -0.01 -0.02 0.06 -0.06 0.06 0.18 0.25 0.44 -0.14 -0.14 -0.20 0.09 0.60 -0.32 0.09 0.02 -0.02 0.04 0.01 -0.03 0.10 -0.03 0.01 -0.14 0.13 -0.04 0.03 0.23 0.01 -0.14 -0.19 -0.04 0.01 0.00 -0.01 0.01 0.05 0.01 -0.05 0.05 0.29 -0.01 -0.02 -0.04 0.01 -0.04 -0.15 0.01 -0.13 -0.08 0.02 -0.02 -0.10 0.01 -0.01 -0.04 0.00 0.01 0.01 -0.03 0.03 0.17 -0.09 -0.10 0.03 0.05 -0.22 -0.12 0.02 -0.01 -0.06 -0.03 0.04 0.18 0.04 0.04 0.04 -0.02 0.01 0.02 -0.01 0.03 0.05 0.01 0.02 -0.01 -0.04 0.04 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.16 -0.01 -0.03 -0.13 0.03 -0.18 -0.08 -0.14 -0.06 0.07 -0.11 -0.03 0.03 -0.10 -0.19 0.10 0.04 -0.16 -0.12 0.12 -0.25 -0.21 0.03 -0.32 -0.06 0.04 0.06 0.06 0.05 0.06 0.05 -0.05 0.02 0.05 -0.04 0.01 0.03 -0.04 0.08 -0.16 -0.00 0.00 0.04 -0.00 -0.05 -0.02 0.03 0.02 -0.03 -0.04 -0.03 0.05 0.01 -0.07 0.01 -0.05 -0.02 -0.02 -0.10 0.04 -0.03 0.00 -0.04 -0.00 0.05 0.03 0.01 0.07 -0.02 -0.02 -0.07 -0.05 -0.09 0.00 0.04 0.03 0.05 0.05 0.04 -0.00 0.03 -0.03 0.00 0.01 -0.01 0.01 0.03 -0.02 0.00 0.04 0.07 0.02 0.02 -0.08 -0.00 0.04 0.07 -0.01 0.02 0.02 0.02 -0.02 -0.02 0.01 0.03 0.07 0.01 0.02 -0.04 -0.01 0.01 -0.04 0.05 0.02 -0.01 -0.03 0.00 0.02 0.01 -0.01 -0.08 0.03 0.01 -0.01 0.05 -0.05 0.09 -0.01 0.04 -0.04 -0.02 0.03 -0.02 0.01 -0.00 -0.01 -0.02 0.03 0.03 -0.01 0.03 0.03 -0.01 -0.01 0.04 0.02 -0.02 -0.03 0.02 -0.02 -0.04 0.02 -0.03 -0.01 -0.06 0.02 -0.08 0.03 0.04 -0.07 0.08 0.01 -0.04 0.06 0.03 -0.00 0.04 0.01 0.01 -0.03 0.06 0.61 -0.03 -0.52 -0.06 0.18 0.33 -0.19 -0.05 -0.03 0.02 0.01 0.11 -0.04 0.14 0.03 0.03 0.10 0.00 0.01 -0.05 0.18 0.01 -0.03 0.09 -0.01 0.02 0.02 0.02 0.00 -0.06 -0.01 -0.00 -0.06 -0.05 -0.03 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.00 -0.00 -0.03 0.02 -0.01 -0.05 0.01 0.00 -0.03 0.01 -0.00 -0.05 -0.03 0.01 -0.03 -0.03 0.00 -0.00 0.01 -0.03 -0.04 0.02 0.00 -0.03 -0.03 -0.05 -0.03 0.01 -0.04 -0.02 0.01 0.05 0.01 -0.01 0.01 -0.02 0.01 -0.06 0.06 -0.02 -0.00 -0.05 -0.02 0.01 -0.04 0.02 0.01 -0.04 0.01 0.01 -0.02 0.01 0.01 -0.05 -0.03 0.02 -0.04 -0.04 0.02 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.02 -0.00 0.01 -0.00 -0.05 -0.03 0.00 -0.05 -0.03 0.00 -0.03 -0.02 0.00 -0.05 -0.03 0.01 -0.17 0.03 -0.07 -0.09 0.05 0.46 -0.17 -0.50 -0.22 0.24 0.27 -0.34 -0.09 -0.08 0.07 0.02 0.06 -0.04 0.10 0.01 0.01 -0.02 0.06 -0.02 -0.04 -0.01 0.00 0.04 0.07 0.01 0.04 -0.07 -0.06 0.03 0.16 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.06 0.03 -0.02 -0.03 0.01 -0.04 -0.03 0.00 -0.01 -0.03 -0.02 -0.01 0.07 0.01 -0.01 -0.09 -0.01 -0.01 0.04 -0.01 -0.03 -0.01 0.02 -0.05 -0.03 -0.03 -0.01 0.09 0.00 -0.01 -0.06 -0.06 0.00 -0.04 -0.00 -0.01 0.01 0.02 0.03 0.01 0.02 0.02 -0.06 -0.01 0.01 -0.01 0.04 -0.03 0.06 0.03 -0.02 -0.01 0.04 0.00 -0.04 0.02 -0.05 -0.03 -0.03 -0.03 -0.00 -0.02 -0.02 -0.02 -0.01 -0.05 0.00 0.01 -0.02 -0.02 0.05 -0.06 -0.05 -0.00 -0.08 -0.02 -0.15 0.03 -0.09 0.00 0.04 -0.08 0.04 -0.04 -0.03 0.01 -0.00 0.04 -0.04 -0.00 0.01 0.09 -0.12 -0.40 0.25 0.39 0.27 -0.22 -0.34 0.38 -0.06 0.11 -0.02 0.01 -0.04 0.02 -0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.00 0.03 0.00 0.01 0.03 0.00 0.04 -0.02 -0.01 0.03 0.03 0.00 0.01 -0.01 0.01 0.00 0.04 0.01 0.02 -0.01 -0.00 0.01 -0.02 -0.01 0.02 -0.01 -0.00 0.01 -0.01 0.03 0.02 -0.01 -0.02 0.01 -0.01 0.02 -0.00 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.17 0.10 -0.05 0.10 -0.10 -0.00 -0.03 0.01 0.03 0.00 -0.02 0.00 0.01 -0.00 0.03 -0.03 0.02 0.02 -0.01 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.01 0.00 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.01 -0.03 -0.01 0.30 -0.38 0.11 -0.28 -0.33 0.31 -0.07 0.39 -0.08 -0.16 0.02 -0.41 -0.02 0.01 -0.00 0.02 -0.03 -0.02 0.06 -0.00 0.04 0.00 -0.05 0.05 0.07 0.02 -0.08 -0.04 0.08 -0.01 0.08 -0.01 0.03 -0.04 0.06 -0.00 -0.09 -0.05 0.01 -0.07 -0.04 0.00 0.11 -0.08 -0.09 0.02 0.02 -0.11 -0.07 -0.01 0.13 -0.04 -0.09 -0.06 0.05 0.02 0.14 0.01 0.06 0.10 0.02 -0.01 0.00 -0.00 -0.05 -0.06 0.02 -0.02 -0.11 -0.05 -0.03 0.04 0.05 0.05 0.01 -0.07 0.20 0.17 0.01 -0.07 -0.09 -0.04 -0.01 -0.00 0.01 0.01 0.03 -0.07 -0.03 0.00 -0.02 0.01 0.03 0.05 -0.01 -0.14 -0.06 -0.01 0.00 0.10 -0.06 0.12 0.07 -0.00 0.21 0.12 0.10 0.12 0.01 0.07 0.07 0.11 -0.01 -0.04 0.06 0.03 0.05 0.01 0.10 -0.06 -0.09 0.28 0.23 -0.01 0.21 0.23 -0.17 0.22 0.08 0.04 0.03 0.08 0.00 0.01 0.05 -0.10 -0.00 0.03 -0.11 -0.04 0.00 -0.04 -0.01 0.01 0.07 -0.05 0.17 0.22 -0.11 0.19 -0.03 -0.01 0.16 -0.02 -0.00 0.02 -0.08 0.11 -0.03 0.03 0.02 0.01 -0.01 0.03 -0.01 -0.07 -0.23 -0.01 -0.05 -0.10 -0.01 0.14 0.32 0.13 0.05 0.04 -0.00 -0.05 0.01 -0.05 0.03 -0.04 0.04 0.11 -0.00 -0.02 0.04 -0.04 -0.04 0.05 0.00 -0.01 0.02 -0.02 0.02 0.02 0.05 0.02 -0.04 -0.02 -0.02 -0.04 -0.03 -0.01 -0.00 -0.06 -0.03 0.02 -0.04 0.04 -0.05 0.04 -0.01 -0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.03 0.02 -0.02 0.08 0.15 0.06 -0.01 -0.05 0.00 -0.01 -0.10 -0.05 0.12 -0.02 0.06 0.18 0.01 -0.05 0.05 -0.08 -0.08 0.01 -0.05 -0.03 -0.06 0.05 0.07 -0.13 -0.09 -0.03 -0.03 0.05 0.05 0.09 -0.08 -0.10 -0.11 -0.16 -0.01 0.01 -0.04 -0.01 -0.03 -0.02 0.03 0.01 0.13 -0.04 -0.09 -0.01 -0.09 0.12 -0.02 0.05 -0.36 -0.07 -0.01 -0.08 -0.32 -0.14 0.29 -0.25 -0.13 -0.10 -0.07 -0.03 0.09 -0.09 0.02 -0.01 -0.01 -0.01 0.05 -0.04 0.01 0.18 0.04 -0.01 0.10 -0.02 0.02 0.05 0.10 0.01 -0.00 0.05 -0.02 0.04 0.03 0.09 -0.20 -0.07 -0.03 0.02 0.06 -0.03 0.01 0.06 -0.01 -0.01 0.04 -0.07 -0.04 -0.01 -0.10 0.01 0.04 -0.04 0.04 0.01 -0.00 0.00 0.08 0.07 -0.03 0.05 -0.00 -0.10 -0.04 -0.08 0.06 0.04 0.05 -0.15 -0.04 0.05 -0.18 -0.09 0.07 0.05 -0.02 0.00 0.01 0.05 -0.02 0.12 0.02 0.03 -0.01 -0.04 0.00 0.03 0.05 -0.01 0.03 0.10 -0.03 0.01 0.05 -0.04 -0.03 0.15 0.10 -0.00 0.09 0.07 0.02 0.03 0.13 -0.10 0.37 0.12 0.27 -0.02 -0.15 -0.27 -0.20 0.04 -0.15 -0.01 0.09 -0.14 -0.03 0.04 -0.20 -0.18 0.09 -0.12 -0.07 0.14 0.14 0.02 0.02 -0.13 -0.03 0.02 -0.00 -0.11 -0.01 0.06 -0.08 -0.01 0.09 0.02 -0.08 0.07 -0.06 0.07 0.17 -0.10 0.09 -0.23 0.18 -0.01 -0.05 -0.06 -0.08 0.32 0.21 -0.05 -0.11 0.13 0.10 -0.13 0.02 0.09 -0.00 -0.03 0.02 -0.02 -0.11 -0.06 -0.00 -0.06 0.05 -0.00 -0.05 0.04 -0.02 -0.04 0.02 -0.01 -0.05 0.00 -0.05 -0.01 -0.00 -0.02 -0.01 0.19 0.02 -0.08 -0.07 -0.02 -0.00 0.06 0.01 -0.08 -0.09 0.03 -0.03 -0.19 0.02 0.03 0.03 -0.07 -0.02 -0.01 -0.01 0.01 0.15 -0.09 0.03 0.10 0.07 -0.01 -0.17 -0.13 0.04 -0.10 -0.00 -0.06 0.06 0.00 -0.04 0.05 -0.01 -0.04 0.05 -0.04 -0.14 -0.05 0.03 -0.13 -0.18 0.10 0.00 -0.08 -0.01 -0.05 0.05 -0.08 0.02 0.11 0.00 0.07 0.02 0.05 0.05 0.08 0.02 0.03 0.06 -0.10 0.06 0.02 -0.16 -0.04 -0.03 -0.01 -0.04 -0.12 -0.18 0.04 -0.14 -0.24 0.05 -0.16 0.02 -0.03 -0.14 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.02 0.31 -0.03 -0.16 -0.05 0.15 0.44 -0.41 -0.06 -0.17 0.12 -0.34 -0.16 -0.27 0.08 0.14 0.32 0.28 -0.06 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.00 -0.00 0.04 -0.02 0.01 0.03 -0.02 0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.07 -0.03 -0.02 -0.09 -0.02 -0.01 -0.01 0.01 -0.01 0.04 -0.02 0.02 0.07 0.01 -0.02 0.04 0.00 -0.03 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.03 -0.00 0.02 -0.01 0.02 -0.02 0.02 -0.01 0.03 0.00 0.02 0.00 -0.01 0.01 0.02 -0.02 0.02 -0.02 0.00 -0.06 -0.00 -0.00 -0.01 0.01 -0.00 -0.06 0.04 0.01 0.08 -0.02 0.00 0.09 0.02 -0.03 0.05 -0.03 -0.08 0.30 0.01 -0.12 -0.01 0.13 0.40 -0.31 -0.07 -0.10 -0.09 0.40 0.13 0.35 -0.05 -0.16 -0.29 -0.26 0.03 0.02 -0.01 -0.02 0.01 0.00 0.00 0.03 0.09 -0.04 -0.05 -0.00 -0.07 0.02 0.02 -0.01 0.00 0.04 0.02 -0.04 0.07 0.02 -0.10 0.07 0.02 0.01 0.01 0.02 0.10 -0.08 0.00 0.12 -0.08 0.00 0.14 -0.10 0.04 -0.03 -0.03 0.01 -0.06 -0.04 -0.00 -0.05 0.11 -0.05 -0.14 0.11 -0.07 -0.01 0.04 0.05 0.04 0.01 0.01 -0.02 0.00 0.02 -0.02 0.01 0.03 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.05 0.04 -0.08 0.03 -0.02 0.01 -0.01 -0.01 -0.02 -0.01 -0.00 0.02 0.02 0.01 0.02 -0.03 0.04 0.01 0.03 0.01 -0.01 0.04 0.02 -0.02 0.09 -0.07 0.00 -0.09 0.10 -0.09 -0.02 0.00 0.01 -0.12 0.01 0.06 -0.03 0.02 0.03 -0.02 0.02 0.02 -0.03 0.02 0.04 -0.31 -0.00 0.13 -0.00 -0.09 -0.38 0.29 0.06 0.12 0.05 -0.31 -0.06 -0.30 0.05 0.14 0.19 0.21 -0.02 0.02 0.00 -0.03 0.03 0.01 -0.01 0.05 0.06 -0.03 0.01 0.01 -0.04 0.02 0.02 0.01 -0.24 0.02 0.09 -0.03 -0.08 0.10 -0.14 -0.01 0.08 -0.01 0.02 -0.00 0.04 -0.05 0.02 0.00 -0.02 -0.00 -0.00 -0.01 0.00 -0.03 0.01 0.01 -0.03 0.01 -0.01 0.04 0.07 0.01 0.02 0.05 0.00 0.02 -0.00 0.01 -0.08 0.20 -0.07 -0.06 -0.06 0.02 -0.00 -0.06 0.04 -0.03 -0.04 -0.01 -0.01 0.02 0.00 -0.02 -0.05 -0.04 0.02 0.01 0.02 0.05 -0.09 -0.05 0.01 0.02 0.06 -0.04 0.11 -0.03 -0.00 -0.04 -0.02 0.02 -0.02 -0.01 0.08 -0.03 0.05 0.02 -0.01 0.01 0.01 0.02 -0.01 -0.03 -0.02 -0.00 0.00 -0.02 -0.01 -0.07 -0.04 -0.05 -0.12 -0.04 0.05 -0.00 -0.04 0.07 0.35 -0.19 -0.22 0.06 -0.08 0.24 -0.20 -0.04 -0.27 -0.04 0.23 0.09 0.21 0.00 0.04 -0.13 -0.08 0.05 0.01 -0.01 -0.01 0.02 -0.03 -0.06 0.02 -0.32 0.08 0.35 0.06 0.20 -0.06 -0.04 -0.00 -0.08 -0.02 -0.01 0.00 -0.06 -0.02 0.05 -0.06 -0.01 0.01 0.01 -0.01 0.07 -0.08 0.03 0.12 -0.09 0.03 0.00 -0.02 0.02 -0.17 -0.05 0.01 -0.06 0.02 -0.04 0.06 -0.01 0.05 0.07 -0.01 0.06 -0.00 -0.04 -0.02 -0.02 0.05 -0.03 -0.10 0.07 -0.08 -0.06 0.14 -0.07 -0.01 0.02 -0.00 -0.01 0.01 0.01 0.02 -0.04 0.01 -0.00 -0.02 0.04 -0.04 0.21 0.16 0.00 0.03 -0.13 -0.01 0.02 -0.02 -0.01 -0.05 -0.05 0.01 0.00 -0.00 0.02 -0.01 0.01 0.04 -0.04 0.05 0.05 -0.03 0.05 -0.08 -0.02 -0.05 0.08 -0.01 -0.06 -0.11 0.09 -0.15 -0.15 -0.01 -0.07 -0.07 0.17 -0.05 -0.11 0.42 0.24 -0.03 0.20 0.16 0.04 0.06 0.33 -0.01 0.11 -0.16 0.09 -0.00 -0.23 0.01 -0.08 -0.03 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.09 0.03 0.09 0.01 0.06 -0.10 -0.03 -0.04 0.10 -0.02 -0.09 0.01 0.02 -0.10 0.14 -0.04 -0.08 0.01 -0.04 0.01 0.33 -0.21 0.02 -0.17 0.24 0.03 0.06 0.18 -0.02 -0.14 -0.01 0.05 -0.15 -0.02 -0.03 0.03 0.02 0.04 -0.02 0.02 0.04 0.06 0.01 -0.04 0.08 -0.20 0.08 -0.05 -0.02 0.02 -0.02 -0.03 0.05 -0.03 -0.01 -0.05 -0.01 0.04 -0.05 -0.01 -0.05 -0.06 0.05 0.08 -0.02 0.03 -0.06 -0.04 -0.01 0.02 0.05 0.02 -0.06 0.01 0.00 -0.06 -0.04 -0.02 0.02 0.00 -0.07 0.02 -0.05 0.11 0.13 0.01 0.00 -0.02 0.01 -0.09 -0.03 0.01 0.04 -0.00 -0.05 -0.05 -0.02 0.01 -0.07 0.03 0.04 -0.02 -0.02 0.07 0.15 -0.13 -0.12 0.05 -0.09 0.05 -0.04 0.01 -0.15 -0.03 0.13 0.06 0.09 0.02 0.06 -0.07 -0.01 0.04 -0.03 0.02 -0.01 -0.00 0.05 0.04 -0.01 0.34 -0.09 -0.37 -0.07 -0.21 -0.12 -0.04 0.00 0.03 -0.01 -0.08 -0.02 0.01 -0.08 0.10 -0.03 -0.07 -0.05 -0.00 -0.02 0.08 -0.05 0.01 0.00 0.02 0.01 0.02 0.02 0.00 -0.13 -0.07 -0.00 -0.02 -0.00 -0.04 -0.04 -0.09 0.00 -0.00 -0.11 -0.00 -0.01 0.06 -0.01 -0.12 0.11 -0.06 0.24 0.04 0.02 0.13 -0.03 -0.03 0.07 0.05 0.01 0.02 0.00 -0.01 0.04 0.10 0.08 0.01 0.02 0.01 -0.04 -0.03 -0.04 -0.00 -0.05 0.04 -0.03 0.03 -0.04 -0.01 0.09 0.00 -0.05 -0.03 0.02 -0.03 -0.03 0.06 0.03 0.01 0.01 0.01 -0.01 0.05 -0.03 0.06 -0.04 0.01 0.02 0.00 0.26 -0.02 0.15 0.34 0.09 -0.04 0.15 -0.12 -0.11 -0.22 -0.11 0.03 -0.09 0.08 -0.21 0.01 -0.07 0.02 0.05 -0.29 0.11 -0.26 -0.02 0.09 0.06 0.09 -0.04 -0.02 -0.03 0.04 -0.08 -0.05 0.01 -0.07 -0.25 0.09 0.17 0.03 0.17 0.06 0.08 -0.05 0.13 0.02 0.01 -0.00 0.08 0.01 -0.04 0.07 0.00 0.03 0.00 -0.03 0.05 -0.03 0.01 -0.01 0.03 0.01 -0.00 0.04 -0.00 -0.03 -0.01 -0.01 0.03 0.02 -0.01 -0.09 0.06 -0.11 0.28 -0.03 -0.12 0.01 -0.02 -0.06 -0.01 -0.02 -0.02 -0.03 -0.02 0.02 -0.03 0.01 -0.03 -0.03 -0.00 0.12 -0.02 0.00 0.04 -0.04 0.00 0.15 0.00 0.00 0.01 -0.00 0.02 -0.00 0.03 -0.06 -0.07 -0.01 -0.01 -0.02 -0.00 -0.02 0.01 0.00 0.01 0.01 -0.02 -0.01 0.01 0.01 0.02 0.01 0.00 0.03 -0.04 -0.00 -0.01 -0.03 -0.18 -0.03 0.23 -0.02 -0.03 0.03 0.01 -0.08 -0.02 -0.03 0.03 -0.01 0.04 0.03 -0.02 0.00 0.01 0.05 -0.03 0.01 -0.02 0.01 0.02 -0.10 0.12 -0.09 -0.17 0.02 -0.17 0.01 0.00 0.02 0.02 0.01 0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.01 -0.03 -0.34 0.01 0.35 0.06 -0.18 0.35 -0.36 0.01 0.30 0.01 -0.01 -0.02 0.00 0.04 -0.09 -0.07 0.01 -0.07 0.15 -0.09 0.03 -0.13 -0.06 -0.06 0.12 0.06 -0.06 0.05 -0.05 0.01 -0.02 -0.01 0.01 -0.06 0.09 0.25 0.00 -0.05 0.01 -0.13 0.01 0.06 -0.10 0.02 0.05 -0.01 0.05 0.14 -0.01 0.03 0.06 0.01 0.06 0.06 -0.02 0.03 0.07 0.02 -0.03 -0.10 0.04 -0.11 -0.05 -0.00 -0.01 -0.02 -0.03 0.09 0.05 -0.01 0.01 0.02 -0.03 -0.01 0.01 0.01 -0.01 -0.05 0.04 0.01 0.01 -0.00 0.06 -0.10 0.09 -0.01 -0.03 -0.17 0.09 -0.01 -0.19 -0.09 0.07 -0.11 0.07 0.11 0.17 -0.15 -0.20 0.06 -0.12 -0.03 -0.03 0.13 -0.27 0.01 0.02 -0.12 0.22 -0.18 -0.24 0.06 -0.32 0.13 -0.01 0.02 0.03 -0.01 0.01 0.02 -0.03 0.03 0.01 -0.08 -0.02 -0.00 0.06 0.08 -0.12 0.14 -0.02 -0.05 0.05 0.03 -0.05 0.10 -0.00 -0.04 0.01 0.02 0.02 0.02 0.03 -0.09 -0.14 0.07 -0.04 0.10 0.00 0.00 -0.04 0.00 -0.04 0.08 0.05 -0.02 -0.03 0.05 0.02 0.02 0.01 0.02 -0.02 -0.06 0.21 0.01 0.06 -0.01 0.11 -0.08 -0.06 0.07 -0.04 -0.10 -0.02 -0.09 -0.02 -0.01 -0.05 0.02 -0.03 -0.10 -0.04 -0.02 -0.03 0.07 -0.01 0.01 0.14 -0.04 0.12 -0.02 0.00 -0.00 0.02 -0.01 -0.10 0.01 0.03 -0.00 -0.02 0.04 0.01 -0.01 -0.00 0.02 -0.04 -0.03 -0.04 -0.00 -0.02 -0.05 -0.06 -0.06 0.01 0.01 0.14 -0.17 -0.00 0.17 -0.06 -0.09 0.08 -0.09 -0.15 -0.13 0.24 0.25 -0.03 0.07 0.13 0.06 -0.20 0.36 -0.03 0.07 0.02 -0.12 0.19 0.20 -0.07 0.32 -0.19 0.02 -0.01 -0.03 0.03 -0.00 -0.03 0.03 -0.04 -0.00 0.10 0.02 0.00 -0.12 -0.08 -0.07 -0.12 0.01 0.01 -0.05 -0.03 0.01 -0.04 -0.02 0.01 0.04 0.02 -0.05 0.02 -0.01 -0.02 -0.06 0.05 0.02 0.01 0.05 -0.02 0.07 0.03 0.01 -0.02 -0.01 0.04 0.04 0.01 -0.02 -0.14 0.07 -0.01 -0.00 -0.08 -0.04 -0.04 0.06 -0.05 0.10 -0.02 0.16 -0.01 0.10 -0.02 -0.03 -0.03 0.19 -0.02 -0.04 0.13 -0.02 -0.05 -0.04 -0.01 -0.05 0.02 -0.04 0.12 -0.04 0.05 -0.11 -0.10 -0.01 -0.04 0.00 0.00 -0.08 -0.03 0.01 0.00 0.01 -0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.03 0.01 -0.07 -0.01 -0.06 0.03 0.04 -0.01 -0.03 0.15 -0.11 0.39 0.35 -0.04 0.01 -0.02 0.10 -0.05 -0.05 0.07 -0.05 -0.06 0.17 -0.04 -0.08 0.10 -0.05 0.05 -0.14 -0.14 0.06 -0.18 -0.34 0.13 -0.30 0.09 0.03 0.01 0.03 -0.00 -0.01 0.02 -0.04 -0.12 0.04 0.09 0.03 0.08 -0.08 -0.08 0.05 0.02 -0.01 -0.05 0.03 -0.01 -0.04 0.06 -0.02 -0.04 -0.00 0.01 0.04 -0.01 0.01 -0.00 -0.00 -0.01 -0.02 -0.00 -0.03 0.01 -0.01 0.01 -0.00 0.01 0.02 -0.01 -0.03 0.03 0.03 0.07 -0.02 0.02 0.01 -0.03 0.09 0.02 -0.01 0.02 0.01 0.06 0.00 0.14 0.12 0.06 -0.04 0.01 -0.09 -0.03 0.01 -0.08 -0.01 -0.07 -0.07 -0.00 0.01 0.00 -0.06 0.13 -0.11 0.01 -0.11 0.11 -0.02 0.03 0.00 0.01 -0.07 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.03 -0.00 0.00 -0.00 -0.01 -0.05 0.02 -0.01 -0.05 -0.01 -0.04 0.00 0.01 0.03 -0.02 -0.10 -0.07 0.14 0.06 0.14 0.12 0.06 -0.12 -0.16 -0.14 -0.15 0.36 -0.19 -0.22 0.14 -0.23 0.03 -0.21 0.35 -0.14 -0.17 -0.16 -0.08 -0.27 0.18 -0.01 0.01 -0.04 0.05 0.01 -0.04 0.03 0.06 -0.03 -0.01 -0.01 -0.07 -0.08 -0.06 -0.01 -0.07 0.01 0.01 -0.05 -0.01 0.01 -0.02 -0.01 0.01 -0.03 0.00 0.06 -0.01 0.00 0.03 0.02 -0.00 -0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.01 -0.00 0.00 -0.01 -0.03 0.01 0.03 0.04 -0.03 0.02 0.01 0.01 0.08 0.01 0.01 0.01 0.07 0.04 0.13 -0.15 -0.00 0.02 0.00 0.00 -0.09 0.01 0.00 -0.15 0.00 -0.02 -0.06 0.02 0.01 -0.05 0.03 -0.02 -0.00 0.03 0.00 -0.09 0.00 0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.00 -0.02 0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.00 -0.01 -0.01 -0.04 0.01 0.01 0.12 0.02 0.57 0.43 0.18 -0.04 -0.15 0.01 0.00 0.12 0.06 -0.03 0.10 -0.20 0.05 0.11 0.08 -0.03 0.02 0.04 -0.34 0.16 -0.01 -0.09 0.21 -0.02 0.04 -0.01 -0.01 -0.04 0.02 -0.00 -0.03 0.02 0.03 -0.02 0.02 0.00 -0.04 -0.02 -0.01 -0.01 -0.04 0.01 0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 -0.01 0.09 0.16 -0.00 -0.20 -0.06 0.04 0.08 0.25 0.13 0.20 -0.10 0.07 -0.01 -0.19 0.13 -0.04 0.15 0.02 -0.04 -0.01 0.01 -0.03 -0.03 -0.24 -0.08 0.00 -0.05 0.10 -0.07 -0.08 0.00 -0.01 -0.03 0.04 0.04 0.04 -0.03 -0.05 -0.01 -0.18 -0.18 -0.01 0.09 0.08 -0.16 -0.19 -0.15 -0.01 0.04 -0.02 0.00 -0.01 0.02 0.03 -0.13 0.04 -0.16 0.10 0.08 0.10 -0.03 -0.09 0.07 -0.03 -0.11 -0.06 -0.08 -0.02 0.03 0.07 0.02 -0.07 0.09 0.01 0.05 -0.01 -0.00 -0.12 0.08 -0.15 -0.21 -0.06 0.05 -0.04 0.07 0.07 0.00 0.00 -0.03 -0.01 0.03 -0.02 -0.02 0.08 -0.05 0.00 -0.02 0.01 0.01 -0.03 -0.05 0.01 -0.06 0.07 -0.01 -0.01 -0.16 0.16 -0.01 -0.17 0.01 -0.09 -0.06 0.19 -0.01 -0.13 0.01 0.12 -0.00 0.09 -0.02 -0.00 0.04 0.02 -0.00 0.03 0.01 -0.00 0.07 0.01 -0.03 0.12 0.02 -0.20 -0.05 -0.18 -0.06 0.10 0.04 0.21 0.10 0.03 -0.12 0.02 -0.05 0.16 0.01 -0.03 0.07 0.13 -0.07 0.01 -0.12 0.04 -0.17 0.01 -0.03 0.01 0.07 0.10 -0.01 -0.03 -0.03 0.01 -0.12 0.07 -0.14 -0.17 0.10 0.14 -0.09 0.02 -0.08 -0.14 0.07 0.17 0.02 -0.06 -0.01 0.01 0.01 0.01 -0.11 0.07 0.01 -0.12 0.03 -0.09 0.03 0.01 -0.02 -0.01 -0.02 -0.03 -0.04 0.01 0.11 -0.01 -0.04 0.04 -0.08 0.01 0.05 0.04 -0.02 -0.00 0.14 -0.02 0.32 0.32 0.33 -0.09 -0.02 -0.07 -0.01 0.06 -0.07 -0.03 0.04 -0.13 -0.00 0.04 0.01 -0.05 0.01 0.02 -0.05 0.03 0.02 0.07 0.05 0.05 -0.00 -0.03 0.07 0.00 0.09 0.05 -0.04 -0.01 0.06 -0.03 -0.07 -0.05 -0.08 -0.09 0.00 0.09 0.08 -0.02 -0.03 -0.03 0.02 -0.04 0.10 -0.02 -0.03 0.04 0.02 0.07 0.00 -0.05 0.19 0.13 0.09 -0.06 -0.06 -0.14 -0.05 -0.01 0.01 -0.10 0.06 0.01 0.06 0.08 -0.02 0.01 -0.00 0.03 -0.03 -0.02 0.08 0.01 0.01 -0.09 0.01 0.07 -0.07 0.01 0.10 -0.04 -0.08 -0.19 -0.00 0.14 -0.14 0.10 -0.02 -0.15 -0.02 0.11 -0.02 0.09 -0.10 -0.00 -0.04 0.03 -0.00 0.01 -0.02 -0.16 0.15 -0.08 -0.09 -0.02 0.07 0.07 -0.00 -0.05 -0.01 -0.06 -0.08 0.04 0.06 -0.07 -0.02 -0.01 -0.04 -0.06 -0.03 -0.02 0.13 -0.04 -0.02 0.15 -0.27 0.12 0.23 -0.02 -0.06 0.11 -0.08 -0.11 -0.06 0.01 0.07 -0.04 0.08 0.03 -0.04 -0.17 0.11 -0.00 0.01 0.09 -0.05 0.03 0.06 -0.09 0.07 -0.12 -0.08 0.10 -0.07 0.19 0.07 -0.13 -0.02 0.14 -0.07 -0.15 -0.11 -0.22 -0.12 -0.04 -0.04 0.13 -0.05 -0.04 0.08 -0.02 -0.04 0.16 -0.05 -0.03 0.03 0.11 0.21 0.07 0.10 -0.08 -0.09 -0.11 -0.06 -0.04 0.04 0.12 0.00 -0.02 0.18 -0.05 0.04 -0.16 0.02 -0.01 -0.04 -0.06 0.03 -0.03 0.06 -0.04 -0.07 -0.14 -0.04 -0.10 -0.01 -0.02 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.07 -0.03 -0.06 -0.07 0.00 0.05 0.11 0.03 -0.02 0.06 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.09 -0.07 -0.08 0.08 0.02 -0.00 0.11 -0.07 -0.15 -0.06 -0.17 -0.18 0.01 0.01 0.09 0.01 0.05 -0.02 0.13 -0.00 -0.01 0.04 -0.01 -0.00 -0.02 0.00 -0.07 -0.06 -0.08 0.02 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.18 0.12 -0.17 0.34 0.06 -0.33 -0.15 -0.02 -0.12 -0.07 -0.20 -0.35 0.20 0.01 -0.01 0.04 -0.01 0.00 0.06 -0.01 0.01 0.01 0.00 0.00 0.06 -0.01 -0.04 -0.24 -0.21 -0.11 0.06 0.01 0.29 0.20 0.11 -0.17 0.04 -0.01 0.27 -0.04 0.07 -0.24 0.01 -0.01 0.06 0.08 -0.01 0.02 -0.00 0.06 0.03 0.02 -0.05 0.05 0.04 0.06 -0.03 0.02 -0.03 -0.02 -0.14 0.07 -0.01 -0.15 0.11 0.15 -0.08 -0.01 -0.09 -0.04 0.03 0.02 0.01 -0.05 0.00 0.00 0.00 0.00 -0.17 0.17 0.00 0.03 0.04 -0.03 0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.11 -0.14 -0.08 -0.05 -0.08 -0.00 0.19 -0.04 -0.02 0.03 -0.01 -0.00 0.10 -0.06 0.13 0.18 0.18 -0.07 0.03 -0.07 -0.04 0.01 -0.06 -0.00 0.01 -0.05 0.00 0.01 -0.05 -0.00 0.00 0.01 0.02 -0.00 0.02 0.07 -0.02 0.05 -0.05 -0.05 0.08 0.02 0.09 0.05 -0.04 0.01 0.10 -0.03 -0.11 -0.06 -0.09 0.30 -0.02 -0.01 0.04 -0.02 -0.02 -0.03 0.01 -0.04 0.08 -0.03 -0.02 0.10 0.09 -0.01 0.00 -0.01 0.17 0.06 0.19 -0.10 -0.02 -0.16 -0.10 0.01 -0.02 0.01 -0.01 -0.02 -0.00 -0.04 0.01 0.05 0.06 -0.04 0.04 -0.05 -0.11 0.03 -0.14 0.09 -0.03 0.01 0.17 -0.08 -0.07 -0.02 0.04 0.04 0.12 -0.12 -0.11 -0.02 0.30 0.08 0.02 -0.17 -0.08 -0.04 0.10 0.01 -0.05 -0.01 0.01 0.00 0.02 0.00 -0.28 0.19 0.04 0.03 -0.02 0.00 -0.07 -0.11 -0.07 -0.12 -0.10 0.06 0.06 -0.11 -0.01 -0.06 0.03 0.02 0.06 0.01 -0.07 0.02 0.00 -0.01 0.24 -0.02 -0.02 0.24 -0.05 -0.05 -0.06 0.03 0.08 -0.09 -0.05 0.06 -0.19 -0.02 0.07 0.09 -0.09 0.00 0.02 -0.06 0.04 0.01 0.07 0.05 0.02 0.03 -0.12 0.07 -0.04 0.14 0.02 -0.19 -0.11 -0.15 -0.07 0.04 -0.10 -0.12 0.09 0.08 0.02 -0.07 0.02 0.00 -0.09 0.02 -0.01 -0.05 0.01 -0.00 -0.02 -0.03 -0.06 0.07 -0.00 0.02 0.01 0.01 -0.06 -0.03 -0.01 0.07 -0.01 -0.01 0.09 0.07 0.07 -0.15 0.05 0.01 -0.05 -0.07 0.05 -0.04 -0.07 -0.24 -0.06 0.09 0.04 0.01 0.03 0.13 -0.07 -0.04 0.00 0.04 -0.10 0.04 -0.20 -0.13 -0.04 -0.05 -0.08 0.01 0.26 -0.12 -0.07 -0.03 0.00 -0.01 -0.01 0.01 -0.00 0.04 0.01 -0.05 0.08 -0.04 -0.05 0.29 0.02 0.06 0.06 0.10 0.12 0.06 -0.00 0.05 0.01 -0.02 0.02 -0.06 0.07 -0.05 -0.05 0.09 -0.03 -0.00 0.09 0.04 0.21 0.21 0.37 -0.11 -0.03 -0.02 0.03 0.05 -0.07 -0.04 0.03 -0.09 -0.02 0.03 0.09 -0.08 0.01 0.01 -0.01 0.03 0.00 0.06 0.04 0.01 0.05 0.17 -0.08 0.03 -0.12 -0.02 0.17 0.11 0.00 0.05 0.13 0.14 0.17 0.09 -0.04 -0.12 0.06 -0.03 -0.00 0.11 -0.04 0.00 0.07 -0.02 0.00 0.05 0.00 0.01 -0.09 0.01 -0.04 -0.06 -0.05 0.11 0.03 0.04 -0.08 -0.12 -0.01 -0.18 0.01 -0.03 0.12 0.01 0.06 -0.09 -0.12 0.05 0.02 0.21 -0.17 -0.02 -0.05 -0.04 0.07 0.05 0.18 -0.07 -0.05 -0.01 0.03 0.08 0.10 -0.06 0.03 0.07 0.07 0.13 -0.05 0.15 0.13 0.00 0.07 0.01 -0.04 -0.01 0.01 -0.00 0.02 -0.11 0.19 -0.05 0.15 -0.12 0.18 -0.03 -0.05 -0.06 -0.07 -0.09 -0.04 0.02 -0.07 0.00 0.04 -0.02 -0.05 -0.11 0.01 -0.01 -0.04 0.02 0.00 0.04 0.27 0.02 0.06 0.24 -0.06 -0.03 -0.07 -0.00 0.06 -0.08 -0.04 0.05 -0.17 -0.02 0.06 0.09 -0.08 0.00 0.01 -0.05 0.03 0.01 0.06 0.05 0.02 0.03 -0.16 0.09 -0.00 0.12 0.04 -0.15 -0.04 0.07 -0.07 -0.14 -0.13 -0.17 -0.26 -0.01 -0.06 -0.12 0.03 0.03 0.07 -0.05 0.05 -0.09 0.01 0.03 0.18 0.02 -0.13 0.05 0.05 -0.01 -0.03 -0.05 0.00 -0.04 0.04 0.03 -0.03 -0.01 -0.00 0.03 0.01 -0.04 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.09 0.00 -0.12 0.11 0.35 -0.03 -0.17 0.07 0.00 0.03 0.00 -0.01 -0.15 -0.09 0.04 -0.06 -0.11 -0.06 -0.00 0.01 0.06 -0.04 -0.14 -0.01 0.08 -0.00 0.00 -0.00 -0.00 -0.06 0.09 0.32 -0.04 0.07 0.13 -0.22 -0.15 -0.19 -0.06 -0.07 -0.05 0.02 -0.01 0.04 -0.01 0.03 0.01 0.03 0.05 -0.01 0.02 -0.01 -0.00 -0.02 -0.20 0.09 0.04 -0.13 0.04 -0.02 0.10 0.04 -0.04 0.10 0.02 -0.03 0.15 0.01 -0.05 0.00 0.04 0.01 -0.04 -0.00 -0.02 -0.02 -0.06 0.04 -0.04 0.04 -0.25 0.01 -0.03 -0.07 -0.04 -0.21 0.19 -0.00 -0.24 -0.03 -0.08 -0.13 0.11 0.08 -0.05 0.04 -0.01 -0.01 0.00 0.01 -0.01 0.03 -0.00 -0.01 -0.04 -0.03 -0.01 0.06 0.09 0.07 -0.08 0.03 0.01 -0.02 -0.03 -0.11 -0.04 -0.04 -0.02 0.01 -0.02 -0.02 -0.01 -0.02 0.04 0.04 -0.02 -0.01 -0.02 -0.06 -0.10 0.05 -0.06 -0.05 -0.03 -0.18 0.05 -0.04 0.04 0.03 0.03 -0.18 -0.17 -0.03 -0.13 0.15 -0.01 0.03 -0.12 0.04 -0.14 0.13 -0.01 0.11 -0.01 0.00 0.00 0.03 -0.18 0.20 -0.11 0.02 0.16 0.14 0.16 0.06 0.07 0.03 0.00 0.02 0.10 -0.04 -0.00 -0.01 0.01 0.02 0.07 0.24 0.02 -0.01 0.01 0.00 -0.03 -0.15 0.12 0.05 -0.11 0.02 -0.06 0.12 0.07 -0.02 0.13 -0.00 -0.02 0.14 0.00 -0.03 0.07 0.01 0.01 -0.02 -0.02 0.02 -0.03 -0.06 0.07 -0.06 0.11 0.06 0.12 0.06 0.21 0.08 0.01 -0.08 0.14 0.10 -0.06 -0.03 -0.09 0.32 0.32 -0.02 0.02 0.00 -0.01 -0.05 0.03 -0.02 0.01 0.00 -0.01 0.02 -0.03 -0.05 0.09 0.01 0.03 -0.00 0.01 -0.05 -0.05 0.01 0.06 0.05 -0.02 0.05 -0.03 -0.03 -0.00 -0.02 -0.00 -0.01 -0.01 -0.02 0.02 -0.14 -0.27 0.15 0.03 -0.02 0.13 0.03 0.13 0.00 0.03 -0.03 -0.03 0.07 0.15 0.23 -0.07 -0.08 -0.09 0.14 0.06 -0.09 -0.13 -0.18 -0.18 0.01 -0.09 0.01 -0.01 0.00 -0.05 -0.19 0.29 -0.01 0.04 0.01 -0.20 0.04 0.01 -0.00 0.05 0.03 0.02 0.01 0.04 0.02 0.05 0.03 0.04 0.03 0.08 0.02 -0.06 0.02 -0.00 -0.05 0.26 -0.31 -0.24 -0.13 0.09 0.05 -0.10 -0.08 0.01 -0.08 0.01 0.02 -0.13 0.00 0.04 -0.08 0.02 -0.02 0.02 -0.02 -0.02 0.02 0.00 -0.05 0.04 -0.11 0.00 0.05 0.02 0.07 0.03 -0.02 0.10 0.14 -0.02 -0.03 -0.01 -0.07 0.11 0.09 0.08 -0.06 0.02 0.01 -0.02 0.01 0.02 -0.08 0.03 0.01 0.04 -0.00 0.02 -0.03 -0.02 0.04 0.02 0.11 -0.04 0.06 -0.09 -0.10 0.10 0.04 0.09 -0.02 0.02 0.00 -0.02 -0.07 -0.09 -0.07 -0.07 -0.06 -0.10 0.01 -0.01 0.01 -0.03 0.07 0.01 -0.03 -0.02 -0.06 0.02 0.04 0.11 -0.11 -0.18 0.09 -0.07 -0.04 0.02 0.08 0.21 -0.07 0.01 0.35 -0.01 0.06 -0.01 0.00 -0.00 0.04 -0.06 0.19 -0.06 -0.10 -0.10 -0.26 -0.10 -0.04 -0.04 -0.01 -0.00 -0.01 0.00 0.01 -0.05 0.14 0.34 0.15 -0.05 -0.23 -0.03 0.03 -0.01 0.00 -0.02 0.06 0.05 0.05 0.04 -0.03 -0.07 0.06 0.06 0.02 0.06 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.04 0.00 -0.01 -0.05 0.04 -0.01 -0.00 0.08 -0.03 0.10 -0.07 -0.05 -0.04 -0.10 -0.03 -0.02 0.08 -0.02 -0.08 -0.02 -0.00 0.01 -0.21 -0.30 0.07 0.09 -0.01 0.03 0.09 0.02 0.05 -0.09 0.06 0.02 -0.08 -0.03 -0.08 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 0.01 0.04 0.01 -0.10 0.07 0.09 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 0.01 -0.02 0.00 -0.00 0.03 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.09 -0.01 -0.03 -0.02 0.29 0.02 0.06 -0.02 -0.07 0.03 -0.01 0.01 -0.00 0.02 0.04 0.02 -0.02 -0.06 -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 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.04 0.34 0.15 0.53 0.12 -0.23 -0.18 0.33 0.16 -0.12 -0.17 -0.38 -0.07 -0.08 -0.00 0.01 -0.00 0.01 0.02 -0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.17 -0.28 -0.11 0.21 0.18 -0.20 0.01 0.04 0.32 -0.02 -0.02 -0.00 0.03 0.00 -0.04 0.00 0.04 -0.07 -0.06 -0.01 0.08 -0.01 -0.08 -0.08 -0.01 -0.02 -0.01 0.01 -0.16 0.07 -0.02 0.01 0.01 0.16 -0.10 -0.06 0.11 0.05 0.08 0.17 -0.09 -0.08 -0.11 0.09 0.02 -0.00 0.07 -0.01 -0.00 0.00 0.01 -0.00 0.13 -0.11 0.00 0.01 0.20 -0.02 -0.03 -0.01 -0.05 -0.05 -0.01 -0.22 0.18 -0.05 0.09 -0.07 -0.00 0.02 0.09 0.01 -0.09 0.04 -0.01 -0.04 -0.06 0.01 -0.03 -0.23 0.07 -0.04 0.06 0.02 -0.03 0.11 0.01 -0.02 0.11 0.01 -0.02 0.02 0.03 0.00 -0.01 -0.04 0.01 -0.02 -0.05 0.05 -0.04 0.07 -0.11 0.05 0.01 0.05 0.01 -0.08 -0.05 0.03 -0.01 -0.08 -0.07 -0.08 0.13 0.13 -0.05 -0.18 0.05 0.04 0.05 -0.05 0.07 -0.16 0.03 0.04 -0.00 -0.01 -0.03 -0.10 -0.07 -0.03 0.03 0.08 -0.04 0.05 -0.04 -0.01 -0.03 -0.03 -0.05 -0.08 -0.07 0.08 0.02 0.03 0.01 0.01 0.06 -0.01 0.10 -0.13 -0.03 -0.04 0.04 0.09 -0.05 -0.06 0.06 0.05 -0.00 -0.02 -0.13 0.03 0.03 -0.07 -0.05 -0.32 -0.07 0.04 0.17 -0.01 0.04 0.37 0.01 -0.02 0.00 -0.00 0.00 -0.03 0.03 -0.08 0.10 0.20 0.05 -0.23 0.03 0.01 -0.02 0.06 0.06 0.01 -0.02 0.03 -0.02 -0.12 -0.13 -0.09 0.09 0.29 0.04 0.07 -0.02 0.00 -0.01 -0.18 0.09 0.01 -0.02 0.04 0.04 0.04 0.00 -0.04 -0.01 0.03 -0.03 0.10 0.01 -0.05 -0.13 0.05 -0.00 -0.01 0.05 -0.05 0.01 -0.04 -0.06 0.01 -0.08 0.11 -0.06 -0.03 -0.04 -0.03 0.02 0.10 0.03 -0.02 0.07 0.06 0.03 0.23 0.33 0.09 0.04 -0.02 -0.02 0.02 -0.03 -0.03 0.11 -0.04 -0.01 0.01 0.01 -0.00 -0.08 -0.06 -0.06 0.03 -0.01 -0.01 -0.03 0.05 0.09 -0.06 -0.01 -0.05 -0.03 -0.03 0.04 -0.04 -0.11 0.02 -0.01 -0.08 -0.12 0.19 -0.11 0.14 0.04 -0.01 -0.08 -0.08 -0.07 0.01 0.04 -0.01 -0.02 -0.15 -0.01 -0.08 -0.16 0.04 0.11 -0.03 0.03 -0.06 0.12 0.01 -0.19 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.08 -0.12 0.07 0.19 -0.05 -0.05 0.02 0.04 0.02 0.02 0.03 -0.02 -0.01 0.03 -0.00 0.10 0.46 0.19 0.03 0.10 0.01 0.01 -0.01 0.00 -0.00 -0.25 0.25 0.17 0.10 -0.09 0.01 0.10 0.08 -0.04 0.00 0.02 -0.03 0.11 0.01 -0.05 -0.11 0.04 0.01 0.01 0.09 -0.03 0.01 0.02 -0.07 0.02 -0.07 0.13 -0.06 -0.01 -0.07 0.00 0.13 -0.01 -0.11 0.00 0.05 0.06 0.13 -0.02 0.09 0.01 0.18 -0.03 -0.01 -0.06 0.10 -0.02 0.00 0.04 -0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.02 0.02 -0.02 -0.04 -0.00 0.00 0.00 0.03 0.02 -0.03 -0.01 -0.02 -0.00 -0.00 -0.03 -0.01 -0.00 -0.04 -0.09 -0.01 0.00 0.01 -0.07 0.06 0.21 0.15 0.03 0.00 -0.01 0.04 0.00 -0.01 0.03 -0.08 0.03 -0.03 -0.13 -0.03 0.04 0.13 0.04 -0.14 0.03 -0.06 0.05 -0.20 0.03 -0.01 0.00 -0.04 -0.01 0.18 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.06 0.09 0.05 -0.02 -0.04 -0.00 -0.03 0.01 -0.00 -0.09 0.07 -0.04 -0.26 0.11 0.33 0.12 0.11 0.03 -0.11 -0.24 0.09 -0.06 0.15 -0.01 -0.11 -0.34 0.09 -0.04 -0.03 0.02 -0.22 0.03 -0.33 -0.19 -0.00 -0.25 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.04 -0.04 -0.01 0.01 0.00 -0.02 0.02 0.01 -0.04 0.02 -0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.02 0.02 0.05 -0.04 -0.01 0.01 0.05 -0.01 0.01 -0.01 0.01 0.02 -0.00 -0.04 -0.11 0.28 0.09 0.08 -0.22 0.04 -0.06 -0.03 -0.01 0.00 0.03 0.06 0.06 -0.03 -0.03 0.01 0.02 0.06 -0.00 0.07 0.09 -0.06 -0.02 -0.06 0.05 -0.05 0.05 -0.04 0.06 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.03 0.06 -0.04 0.01 -0.01 0.09 -0.01 -0.02 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.18 0.09 -0.10 -0.01 -0.09 -0.00 0.00 -0.01 0.03 -0.00 0.19 -0.24 -0.13 -0.07 0.04 -0.01 -0.09 -0.05 0.05 -0.00 -0.03 0.03 -0.13 -0.00 0.06 0.12 -0.04 -0.01 -0.00 -0.08 0.04 -0.01 -0.00 0.07 -0.01 0.07 -0.07 0.03 0.01 0.04 0.00 -0.07 0.00 0.05 0.00 -0.02 -0.02 -0.06 -0.11 -0.11 -0.02 0.28 -0.06 -0.13 -0.44 0.23 -0.20 0.28 -0.02 -0.12 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.03 -0.01 -0.00 -0.00 0.02 0.01 -0.02 0.01 -0.02 -0.02 -0.01 -0.03 0.02 0.01 -0.00 -0.08 -0.08 -0.03 0.09 0.02 -0.01 -0.11 -0.07 -0.03 -0.04 -0.04 0.05 0.17 -0.02 0.00 -0.13 0.04 -0.04 -0.17 -0.02 0.05 0.10 -0.03 0.06 -0.02 0.04 -0.04 0.12 -0.01 -0.02 0.02 -0.02 -0.00 0.13 0.11 0.07 -0.09 -0.01 0.04 -0.04 -0.00 0.00 0.00 0.08 0.07 0.05 -0.01 -0.02 0.00 -0.04 0.02 -0.01 0.05 -0.07 0.03 0.16 -0.14 -0.21 -0.04 -0.09 -0.04 0.07 0.16 -0.05 0.04 -0.11 0.02 0.07 0.15 -0.03 0.03 0.03 0.04 0.13 -0.02 0.25 0.06 0.03 0.08 0.47 -0.19 -0.08 -0.21 -0.11 0.19 0.04 -0.23 -0.08 0.04 0.10 0.25 -0.00 -0.01 -0.03 -0.04 0.02 0.01 0.01 0.00 0.02 -0.07 0.02 0.01 -0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.02 -0.02 -0.01 0.02 0.03 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.00 0.01 -0.00 0.00 0.01 0.01 0.02 0.07 0.02 -0.06 -0.05 0.05 0.03 0.03 0.05 0.02 0.02 0.04 0.04 -0.03 -0.07 -0.01 -0.06 0.06 -0.01 0.03 0.06 0.05 -0.04 -0.04 0.01 -0.03 0.02 -0.03 0.03 -0.06 -0.09 0.01 0.04 0.01 0.01 -0.04 0.13 0.09 -0.08 -0.04 0.03 -0.07 0.01 -0.00 -0.00 -0.03 -0.05 -0.03 -0.01 -0.05 -0.00 0.02 -0.01 0.00 -0.02 0.11 -0.17 -0.17 0.02 0.17 0.02 0.00 -0.02 -0.01 -0.09 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.09 -0.05 0.00 -0.15 0.02 -0.02 0.01 0.55 -0.20 -0.06 -0.24 -0.10 0.27 -0.01 -0.34 -0.10 0.04 0.11 0.32 -0.06 -0.07 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.02 0.02 -0.01 -0.03 0.02 0.01 -0.01 -0.03 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.01 -0.03 0.07 0.00 0.03 -0.05 -0.05 -0.09 0.03 -0.07 -0.01 0.07 -0.13 -0.03 0.00 0.03 -0.02 -0.04 0.04 0.01 -0.04 0.08 0.11 0.08 0.05 -0.01 0.07 -0.07 0.04 -0.06 0.03 -0.00 -0.02 0.04 -0.02 -0.00 0.13 0.05 -0.08 -0.01 -0.02 -0.04 0.06 0.01 -0.09 -0.08 -0.02 -0.00 -0.03 0.01 -0.00 -0.01 -0.01 -0.05 0.00 0.05 0.00 -0.04 0.01 0.01 -0.07 -0.06 0.48 0.27 0.12 -0.18 -0.01 0.16 0.18 -0.07 0.03 0.04 -0.04 0.21 0.00 -0.08 -0.20 0.06 0.04 0.01 0.25 -0.07 0.02 0.09 -0.17 0.04 -0.18 0.27 -0.10 -0.04 -0.13 -0.11 0.03 -0.03 -0.11 -0.04 -0.07 0.01 0.11 0.05 0.06 0.01 0.03 -0.00 -0.03 -0.14 0.06 -0.04 0.04 0.00 -0.03 0.00 0.00 -0.00 -0.03 -0.02 -0.01 0.01 0.05 -0.04 -0.02 0.02 0.05 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.08 -0.02 0.01 -0.01 -0.00 -0.13 0.10 -0.07 0.02 0.02 -0.03 -0.00 -0.02 0.06 0.03 -0.14 -0.00 -0.00 0.02 -0.03 0.09 -0.11 0.03 0.01 -0.05 0.01 0.06 -0.00 -0.01 -0.05 0.01 0.00 -0.01 0.03 0.02 -0.01 -0.01 0.02 0.03 0.02 0.01 0.03 -0.03 0.00 -0.00 -0.03 -0.00 -0.01 -0.05 -0.00 0.00 0.00 -0.00 -0.06 0.08 0.47 0.31 0.18 -0.30 0.01 0.11 0.28 -0.01 -0.06 0.01 -0.01 0.01 0.01 -0.03 -0.09 0.01 0.07 -0.03 0.40 -0.17 0.03 0.02 -0.25 0.02 -0.22 -0.09 0.01 -0.03 0.06 0.03 -0.02 0.01 0.03 0.02 0.04 0.02 -0.02 -0.04 -0.06 -0.00 -0.02 0.00 0.01 0.03 -0.02 0.01 -0.02 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.04 0.00 -0.02 0.02 0.00 -0.00 0.01 -0.09 -0.05 0.04 0.04 0.01 -0.04 -0.00 0.05 0.04 -0.03 -0.03 0.00 0.01 -0.00 0.05 -0.05 -0.02 -0.02 0.02 -0.01 -0.02 -0.01 -0.03 0.04 -0.02 0.03 -0.02 0.06 -0.01 -0.10 -0.00 -0.00 -0.00 0.06 -0.13 -0.16 0.01 0.18 0.21 0.00 -0.00 0.00 -0.01 0.02 0.04 0.01 0.03 0.00 0.05 -0.02 0.00 0.05 -0.04 -0.10 -0.01 0.04 -0.01 0.01 -0.01 -0.01 0.02 -0.16 -0.01 0.01 -0.11 -0.03 0.02 0.11 -0.06 -0.01 -0.03 -0.07 -0.03 -0.00 -0.14 0.05 -0.04 0.08 -0.14 -0.32 -0.55 0.14 -0.10 -0.25 -0.08 0.27 0.28 -0.09 0.13 0.07 0.04 0.04 0.00 0.01 -0.01 0.02 0.09 -0.04 0.02 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.03 0.02 0.04 0.01 -0.08 -0.02 0.01 0.02 -0.01 -0.02 -0.02 -0.00 0.02 0.02 0.00 0.01 -0.01 0.01 0.07 0.07 -0.01 -0.03 -0.09 0.01 -0.03 -0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.01 0.02 0.04 0.03 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.00 -0.01 0.00 -0.00 -0.05 0.07 0.05 -0.04 0.03 0.05 -0.07 0.18 -0.23 -0.15 -0.17 0.05 -0.07 0.45 -0.15 -0.15 -0.08 -0.04 -0.10 0.22 -0.30 0.30 0.01 0.45 0.06 0.20 -0.15 -0.06 -0.05 -0.10 0.05 0.01 -0.03 -0.02 0.04 0.05 0.00 0.03 0.02 -0.04 -0.05 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.03 -0.02 0.03 -0.00 0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.03 -0.03 -0.02 -0.01 0.11 -0.00 -0.07 -0.08 0.03 0.04 -0.05 -0.05 0.00 -0.00 0.05 0.04 0.03 -0.01 0.01 -0.00 -0.04 0.04 -0.10 0.06 -0.01 0.04 -0.08 -0.03 0.03 0.02 0.01 0.00 0.02 -0.04 -0.03 0.03 0.07 0.06 0.00 0.01 -0.00 0.02 -0.03 -0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.00 -0.07 0.09 -0.02 -0.13 -0.05 0.17 0.05 -0.22 0.07 0.08 0.63 -0.04 0.05 -0.14 0.21 0.12 -0.20 0.20 0.08 -0.09 0.26 -0.09 -0.01 -0.01 -0.09 -0.05 -0.02 -0.11 -0.10 -0.21 0.10 0.02 -0.04 -0.04 0.07 0.11 -0.00 0.06 0.05 -0.06 -0.07 -0.01 -0.02 0.01 -0.01 -0.07 0.03 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.16 0.10 -0.10 0.03 -0.04 0.04 0.00 -0.06 0.01 -0.01 0.02 0.04 -0.01 0.09 0.10 0.02 -0.10 -0.07 -0.01 -0.00 -0.01 0.07 0.00 0.04 -0.11 0.02 -0.08 0.03 -0.04 0.00 -0.02 0.07 -0.08 0.04 -0.05 0.02 0.12 0.05 -0.06 -0.00 0.01 0.02 -0.01 0.03 -0.01 -0.05 -0.06 -0.02 0.01 -0.01 0.00 -0.14 0.04 0.09 0.02 -0.00 -0.00 0.25 -0.10 0.02 -0.06 0.20 -0.06 -0.18 0.09 0.19 0.05 -0.22 -0.06 0.06 0.44 -0.05 0.04 -0.06 0.11 0.09 -0.07 0.10 0.01 0.04 0.10 0.05 0.00 0.22 -0.09 0.08 -0.16 0.14 0.07 0.16 -0.11 -0.06 -0.01 0.02 -0.03 -0.07 -0.04 -0.06 -0.04 0.01 -0.00 -0.01 0.11 -0.07 0.05 0.28 -0.11 0.04 0.11 -0.05 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 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 0.03 -0.08 0.06 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.00 -0.04 0.11 0.05 0.01 -0.04 -0.11 -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 0.02 0.00 -0.01 0.00 0.02 0.00 -0.03 0.01 -0.00 0.01 -0.01 -0.03 -0.04 0.01 0.05 0.09 -0.28 0.20 0.14 -0.12 -0.09 0.06 -0.20 -0.09 0.10 0.54 -0.21 -0.02 0.09 0.16 -0.08 0.05 0.18 -0.28 0.15 -0.44 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.02 0.03 0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.03 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.10 -0.05 0.02 -0.02 -0.00 -0.01 -0.01 0.07 -0.00 -0.15 -0.03 0.08 0.01 0.16 0.04 0.03 -0.03 -0.04 -0.08 -0.09 -0.00 0.01 -0.04 0.07 -0.08 -0.12 0.04 0.05 -0.05 -0.01 -0.01 -0.00 -0.05 -0.01 -0.02 0.03 0.08 -0.01 -0.12 -0.05 -0.06 -0.03 -0.06 0.07 0.04 0.16 -0.01 -0.04 0.02 -0.04 0.01 0.08 0.03 -0.00 0.00 0.13 0.03 -0.12 0.05 -0.02 0.01 0.10 -0.12 -0.16 0.33 0.17 0.04 -0.13 -0.23 0.02 0.24 -0.02 0.02 -0.05 0.07 0.05 -0.12 0.08 -0.02 0.01 -0.14 0.11 -0.02 0.07 0.10 0.02 0.08 0.07 0.05 0.12 -0.18 -0.08 -0.08 0.28 0.19 -0.13 0.12 -0.07 -0.28 0.11 0.16 0.03 -0.07 0.04 -0.01 -0.06 0.02 0.01 -0.08 0.02 -0.02 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.03 0.02 0.01 -0.01 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.02 -0.07 0.04 -0.01 0.01 0.00 0.01 0.01 -0.04 0.01 -0.22 -0.10 0.11 -0.00 -0.13 -0.01 -0.01 0.01 0.04 0.05 0.07 -0.03 -0.04 0.03 0.05 0.06 0.10 -0.03 -0.03 0.04 -0.03 0.01 0.01 0.03 0.01 0.01 -0.03 -0.01 -0.06 -0.11 0.05 0.05 0.02 -0.05 0.05 0.15 0.26 0.08 -0.13 -0.02 0.04 0.01 -0.05 -0.03 0.00 0.01 -0.11 -0.02 0.07 -0.03 0.01 -0.01 -0.08 0.08 0.07 -0.21 -0.07 -0.02 0.07 0.16 -0.01 -0.12 0.01 -0.01 0.04 -0.04 -0.03 0.08 -0.05 0.01 -0.02 0.08 -0.07 0.01 -0.06 -0.07 -0.02 -0.05 -0.28 -0.01 -0.11 0.09 0.15 0.08 0.39 0.00 -0.24 0.36 0.07 -0.20 -0.09 -0.14 -0.01 0.04 -0.03 0.01 0.04 -0.01 -0.00 0.05 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.02 -0.03 0.03 0.00 0.05 0.00 0.01 -0.00 -0.01 0.00 -0.03 0.01 0.04 0.01 -0.00 -0.01 -0.07 0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.03 -0.04 -0.01 0.04 -0.08 0.08 -0.07 0.07 -0.10 -0.01 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.07 0.02 0.01 -0.01 0.00 -0.00 0.06 -0.01 -0.02 0.07 0.02 0.01 -0.01 -0.05 0.00 0.03 -0.00 0.00 -0.01 0.01 0.01 -0.03 0.01 -0.00 0.01 -0.02 0.02 -0.00 0.02 0.02 0.01 0.01 -0.40 -0.04 -0.24 0.43 0.30 0.25 -0.05 -0.42 -0.13 0.19 0.19 0.29 0.05 0.08 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.15 0.09 -0.16 0.13 -0.04 -0.25 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.03 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 0.02 -0.03 0.02 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.03 -0.01 0.01 0.00 -0.03 -0.08 -0.00 0.01 -0.01 0.02 -0.00 0.02 -0.02 0.02 -0.00 0.00 0.02 -0.00 0.04 -0.08 0.66 0.03 -0.01 0.01 -0.01 0.05 0.02 0.02 -0.06 -0.03 -0.01 0.03 0.02 -0.01 -0.03 0.01 -0.00 0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.04 -0.01 0.00 0.01 -0.02 0.00 -0.02 0.05 -0.00 0.01 -0.05 -0.04 -0.03 -0.01 0.06 0.04 -0.02 -0.02 -0.04 0.07 -0.06 0.60 0.02 -0.01 0.01 -0.00 0.01 -0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.02 -0.01 -0.02 0.02 0.02 -0.07 0.05 -0.06 -0.03 0.02 0.04 0.20 -0.06 -0.03 0.02 -0.03 0.06 -0.04 -0.10 0.01 0.03 0.03 0.08 -0.01 -0.06 0.01 0.03 -0.02 0.02 -0.15 0.06 -0.03 0.00 -0.02 0.03 -0.12 0.22 -0.05 0.06 -0.08 0.01 -0.02 0.02 -0.00 -0.03 0.01 -0.00 0.21 0.07 -0.09 0.08 0.12 0.00 0.02 -0.06 0.02 -0.13 -0.01 -0.05 0.05 -0.03 -0.00 0.01 -0.04 0.03 0.12 -0.20 0.03 -0.15 0.08 -0.06 0.06 -0.31 -0.05 -0.05 0.13 0.08 0.06 -0.13 -0.08 0.05 0.06 -0.03 0.02 -0.09 0.02 0.05 0.09 -0.01 -0.03 -0.01 -0.12 0.03 -0.01 -0.05 0.07 -0.01 0.07 -0.14 0.07 0.03 0.20 0.11 0.08 0.01 -0.28 -0.17 0.07 0.08 0.17 0.02 -0.24 0.05 -0.16 0.09 0.04 0.13 -0.08 0.08 -0.18 0.01 0.01 0.00 -0.00 -0.00 0.06 0.01 0.02 0.01 -0.02 0.01 0.04 -0.03 -0.05 -0.14 0.08 -0.10 -0.11 0.03 0.14 0.02 -0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.06 -0.01 0.01 -0.01 -0.02 0.03 0.10 0.00 -0.03 0.03 -0.03 0.06 -0.12 0.02 0.03 -0.03 0.00 -0.03 -0.13 0.02 -0.14 0.04 -0.04 0.01 -0.03 0.00 0.03 -0.02 0.01 -0.05 0.00 0.03 0.02 -0.02 0.02 -0.00 0.01 -0.00 0.02 -0.00 0.01 -0.17 0.07 0.05 -0.03 0.04 0.03 0.43 -0.11 -0.06 -0.01 0.01 -0.00 -0.04 0.31 -0.02 -0.01 -0.07 -0.02 -0.05 0.11 0.00 -0.03 -0.05 0.02 -0.01 0.02 -0.01 -0.03 -0.06 0.01 0.02 0.03 0.12 -0.02 0.01 0.09 -0.07 0.02 -0.09 0.02 -0.02 -0.02 -0.03 -0.02 -0.01 -0.04 0.03 0.05 -0.02 -0.01 -0.02 0.64 -0.06 -0.03 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.10 -0.07 -0.10 0.02 0.03 -0.10 0.09 -0.13 -0.25 0.04 -0.02 0.03 0.03 -0.01 -0.04 0.04 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.03 -0.04 -0.02 -0.03 -0.00 0.01 -0.05 0.04 -0.05 0.06 -0.01 0.05 -0.01 -0.10 -0.00 -0.02 0.01 0.03 -0.02 0.01 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.02 0.01 -0.00 -0.03 0.31 0.78 -0.02 -0.01 0.01 -0.11 0.03 0.01 -0.02 0.01 -0.02 -0.02 0.08 -0.04 -0.00 -0.10 -0.01 -0.03 0.08 -0.04 0.00 -0.06 0.00 -0.00 -0.04 -0.02 -0.01 0.01 -0.01 0.02 0.02 0.08 0.00 0.00 0.07 -0.04 0.02 -0.05 0.03 0.05 0.09 0.02 -0.02 -0.06 -0.04 -0.04 0.01 0.05 0.03 0.02 -0.19 0.02 -0.02 -0.04 0.02 0.02 0.08 -0.04 0.03 -0.05 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.02 -0.07 0.02 0.01 -0.01 0.01 -0.01 -0.03 0.03 -0.01 0.01 0.00 -0.00 -0.07 -0.01 -0.07 0.10 -0.12 0.10 -0.02 0.02 0.05 0.01 -0.03 -0.01 0.10 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.06 -0.05 -0.10 0.06 -0.03 -0.01 0.00 0.01 0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.06 0.04 -0.01 -0.03 0.04 -0.02 -0.00 0.03 -0.03 0.03 0.05 -0.31 0.17 0.03 0.50 0.00 0.15 -0.32 0.08 0.02 0.21 -0.02 0.01 0.07 0.04 0.04 0.00 0.03 -0.07 -0.08 -0.34 0.04 -0.02 -0.26 0.18 -0.08 0.25 0.01 0.02 0.03 -0.00 -0.01 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 0.08 -0.02 0.00 0.06 -0.03 -0.02 -0.12 0.06 -0.04 0.06 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.05 -0.02 -0.01 0.01 -0.01 0.01 0.03 -0.02 0.01 0.00 0.00 0.00 0.10 -0.01 -0.08 -0.09 -0.11 0.15 0.02 -0.00 0.04 -0.01 0.02 -0.01 -0.08 -0.01 -0.01 0.00 0.00 0.00 0.10 0.05 -0.07 -0.00 0.04 -0.06 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.01 -0.03 0.01 0.02 -0.01 0.02 0.00 -0.02 0.02 -0.02 -0.01 0.36 -0.01 -0.06 -0.06 0.00 -0.10 -0.01 0.49 -0.17 0.16 0.08 -0.05 0.47 0.03 -0.11 -0.30 0.08 0.02 -0.07 0.07 -0.16 0.02 -0.18 -0.11 -0.08 -0.03 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 0.02 0.00 -0.06 0.03 0.02 0.10 -0.06 0.03 -0.04 -0.02 0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 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 0.02 -0.00 0.01 -0.04 0.02 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 -0.07 -0.03 -0.04 0.12 -0.01 0.01 0.03 -0.03 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 0.00 0.00 0.01 0.02 -0.01 0.00 0.02 -0.02 0.01 -0.02 0.11 0.41 0.61 0.00 -0.20 -0.43 -0.05 -0.16 -0.01 0.35 0.20 -0.02 -0.00 0.00 -0.00 0.02 -0.01 -0.01 -0.04 0.02 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.11 -0.08 -0.03 -0.06 -0.20 0.14 -0.02 -0.04 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 0.00 0.01 -0.01 0.01 -0.06 -0.05 0.01 -0.00 0.00 -0.02 -0.07 0.07 -0.02 0.07 -0.03 -0.02 0.03 -0.13 0.04 0.10 -0.10 0.01 -0.02 0.05 -0.01 -0.01 0.09 0.00 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.05 -0.00 0.03 -0.02 0.01 -0.01 -0.01 0.03 0.01 0.03 -0.03 0.00 0.33 0.57 -0.21 -0.06 -0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.03 -0.04 0.06 0.15 0.04 0.28 -0.03 0.10 -0.12 -0.10 0.06 0.01 -0.03 0.01 -0.08 -0.01 0.04 0.09 -0.02 -0.03 -0.03 -0.14 0.06 -0.02 -0.08 0.12 -0.02 0.14 -0.00 -0.12 -0.16 -0.03 0.03 0.08 -0.07 0.05 0.07 -0.07 -0.06 -0.03 0.08 0.02 0.00 -0.02 0.02 0.05 0.14 -0.05 0.05 -0.08 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.06 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 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 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.04 -0.12 -0.05 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 0.00 0.60 -0.12 0.23 0.09 0.28 0.12 -0.51 0.41 -0.11 -0.01 0.00 0.00 -0.11 -0.04 -0.05 -0.02 0.03 -0.02 -0.04 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.01 0.03 -0.09 0.02 -0.00 -0.03 0.01 -0.01 -0.05 0.02 -0.01 0.00 0.03 0.02 0.06 -0.05 0.02 -0.06 0.03 0.01 -0.01 0.09 -0.03 -0.11 0.09 -0.01 0.07 -0.10 0.03 0.02 -0.08 0.01 0.02 -0.01 -0.01 0.03 -0.02 -0.01 0.08 -0.00 -0.04 -0.13 -0.01 -0.02 0.00 -0.01 -0.00 -0.03 -0.02 0.01 0.35 -0.02 0.08 0.15 -0.01 -0.05 0.11 -0.03 -0.01 0.03 -0.03 0.09 0.03 -0.04 -0.13 -0.03 -0.20 0.03 -0.07 0.08 0.06 -0.05 -0.01 0.03 -0.01 0.06 0.01 -0.03 -0.08 0.02 0.02 0.03 0.12 -0.05 0.01 0.07 -0.09 0.02 -0.11 -0.00 -0.03 -0.03 0.06 0.08 0.12 0.16 0.02 -0.13 -0.10 -0.03 0.07 0.41 0.04 0.04 0.08 -0.07 -0.14 -0.40 0.16 -0.13 0.23 0.00 -0.05 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.02 -0.00 0.01 0.01 0.01 0.05 -0.01 -0.04 0.01 0.14 0.13 -0.04 -0.01 0.01 0.00 -0.05 0.01 0.02 0.02 -0.00 0.00 0.01 -0.00 -0.05 -0.06 -0.09 -0.03 -0.11 -0.05 0.01 0.01 -0.01 0.04 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.05 0.05 -0.02 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.09 -0.18 -0.13 -0.00 0.10 0.02 -0.01 0.25 0.26 0.00 0.34 -0.02 0.01 -0.16 0.25 0.10 -0.27 0.18 -0.11 0.25 -0.12 0.10 0.00 0.34 -0.05 0.21 -0.30 -0.01 -0.04 -0.05 0.00 0.02 0.04 0.02 0.01 -0.02 -0.04 -0.02 0.01 -0.07 -0.01 -0.01 0.03 -0.02 -0.04 -0.11 0.05 -0.03 0.06 0.01 -0.02 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 -0.00 0.03 -0.02 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.03 0.07 0.01 0.01 -0.03 0.01 -0.03 0.01 -0.01 -0.03 -0.01 -0.02 -0.03 -0.01 0.07 0.05 0.04 0.08 0.03 0.01 0.04 0.10 -0.02 -0.01 -0.04 0.01 -0.00 -0.01 0.00 -0.04 -0.02 -0.03 -0.05 -0.03 -0.01 -0.05 -0.02 0.03 -0.09 -0.00 -0.01 -0.01 0.01 0.01 0.02 0.03 -0.02 0.10 -0.07 0.04 -0.07 0.02 0.01 0.03 -0.00 0.00 0.03 0.04 -0.11 -0.00 -0.06 0.08 0.07 -0.01 -0.06 0.07 0.06 0.09 0.05 0.14 -0.04 0.01 -0.15 0.10 0.08 -0.03 0.07 -0.07 0.09 -0.16 0.10 -0.01 0.08 0.06 0.09 -0.03 0.01 0.01 0.02 -0.05 -0.06 -0.11 -0.16 -0.05 0.12 0.13 0.04 -0.07 0.16 0.03 0.02 -0.27 0.11 0.21 0.53 -0.24 0.14 -0.32 -0.06 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.05 -0.00 0.01 -0.02 0.00 0.03 -0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.04 0.01 0.04 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.03 0.03 -0.01 0.00 0.01 -0.06 -0.04 0.00 0.00 0.04 -0.02 0.02 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.03 0.01 -0.06 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.07 0.16 0.26 0.18 0.17 0.25 0.49 0.13 -0.33 -0.35 -0.03 0.27 -0.03 -0.00 -0.01 -0.17 0.06 0.12 0.27 -0.12 0.06 -0.19 -0.03 0.09 0.01 -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 -0.08 -0.01 0.09 -0.01 0.02 -0.03 -0.04 0.05 -0.01 0.03 0.01 0.04 0.03 0.00 0.01 -0.08 -0.01 -0.01 -0.09 0.02 -0.01 -0.04 -0.08 0.01 0.07 0.00 0.01 0.01 -0.01 -0.00 0.04 0.00 0.01 0.05 0.01 -0.00 0.06 0.03 -0.02 0.06 -0.03 0.01 -0.00 0.05 0.04 -0.04 -0.03 -0.02 -0.02 0.03 -0.01 0.08 -0.01 -0.04 0.00 0.00 -0.00 0.06 0.01 -0.07 0.06 -0.14 -0.16 -0.08 0.08 0.09 -0.08 -0.03 -0.09 -0.06 -0.07 0.04 -0.01 0.12 -0.05 -0.07 -0.03 -0.03 0.06 -0.03 0.16 -0.10 0.02 -0.00 -0.09 -0.05 -0.04 -0.09 -0.19 -0.30 -0.14 -0.13 -0.16 -0.31 -0.10 0.18 0.25 -0.00 -0.21 -0.03 -0.00 -0.01 -0.25 0.08 0.16 0.31 -0.13 0.06 -0.26 -0.03 0.12 -0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.07 -0.08 0.01 -0.04 -0.04 -0.05 0.03 -0.01 -0.01 -0.11 0.01 0.01 -0.06 -0.02 0.02 0.18 0.04 0.00 0.00 0.06 -0.01 0.08 0.09 -0.01 0.03 -0.01 -0.00 0.07 -0.00 -0.01 -0.09 -0.02 0.06 -0.03 -0.02 -0.00 -0.02 -0.03 -0.04 0.07 0.03 -0.01 0.01 -0.04 0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.13 -0.38 -0.20 -0.14 0.49 0.20 -0.12 0.00 -0.25 -0.08 -0.02 0.05 -0.01 0.09 -0.03 -0.08 -0.06 -0.03 0.07 0.00 0.21 -0.14 0.03 0.05 -0.13 -0.04 -0.10 0.07 0.12 0.20 0.08 0.11 0.15 -0.07 0.04 0.10 -0.14 -0.00 0.09 0.16 0.03 0.02 -0.02 0.00 -0.00 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.00 0.04 -0.01 0.00 0.01 0.01 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 0.04 -0.00 -0.02 -0.03 -0.06 -0.01 0.00 0.01 0.00 -0.07 0.04 -0.01 0.02 0.03 -0.00 -0.01 0.00 0.00 -0.04 -0.00 0.01 0.02 0.00 0.00 0.01 0.04 -0.01 -0.04 -0.02 -0.08 0.05 -0.00 -0.00 -0.02 -0.01 -0.00 0.15 -0.03 -0.06 -0.01 -0.02 -0.00 0.03 -0.01 0.00 -0.08 0.30 0.05 0.07 -0.28 -0.11 0.07 -0.04 0.19 0.03 -0.01 -0.02 0.00 -0.02 0.00 0.03 0.01 0.01 -0.03 0.00 -0.10 0.07 -0.02 -0.02 0.07 0.02 0.05 0.12 0.10 0.19 0.12 0.30 0.47 -0.33 -0.01 0.29 0.13 -0.01 -0.17 0.04 -0.01 0.00 -0.11 0.01 0.03 -0.06 0.03 -0.03 -0.10 0.03 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 -0.01 0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.04 0.01 0.00 -0.01 -0.01 0.07 -0.01 0.01 -0.01 0.02 -0.00 -0.03 0.00 -0.02 0.00 0.01 0.02 0.08 -0.01 -0.04 -0.04 0.01 0.07 -0.06 0.01 -0.03 -0.05 0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.04 0.02 -0.02 0.02 -0.05 0.01 -0.05 -0.02 -0.09 0.03 -0.02 0.02 0.02 0.02 -0.00 -0.14 0.03 0.06 0.01 0.02 0.00 -0.02 0.01 -0.00 0.05 -0.19 -0.02 -0.03 0.07 0.04 -0.03 0.00 -0.10 -0.02 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.02 0.00 0.04 -0.04 0.01 0.00 -0.04 -0.01 -0.03 0.14 0.07 0.17 0.14 0.35 0.56 -0.31 0.00 0.28 0.24 -0.02 -0.27 -0.11 -0.00 -0.02 0.11 -0.01 -0.02 0.06 -0.03 0.03 0.09 -0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 -0.01 -0.00 0.00 0.11 -0.01 0.01 0.01 0.00 0.01 0.01 -0.05 -0.05 -0.01 -0.02 0.01 0.09 -0.07 0.06 -0.08 0.06 -0.02 -0.05 -0.04 -0.00 -0.09 -0.07 0.00 -0.03 -0.01 0.01 0.04 0.01 -0.01 0.02 -0.00 -0.01 -0.00 0.14 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.02 -0.00 0.05 -0.00 -0.02 -0.03 -0.04 -0.00 0.01 -0.00 0.00 -0.01 0.06 0.13 -0.20 0.65 0.24 -0.14 0.38 -0.33 0.04 0.06 -0.02 -0.01 -0.08 0.00 0.03 0.09 -0.03 0.05 -0.02 0.12 -0.06 0.02 0.01 -0.07 -0.04 -0.05 0.02 -0.00 0.01 0.01 0.04 0.07 -0.03 -0.01 0.02 0.09 0.01 -0.08 -0.10 -0.06 0.03 -0.04 0.00 0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 -0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.11 -0.02 0.02 0.00 -0.00 0.00 -0.05 0.03 0.03 -0.04 0.04 0.02 0.06 0.06 -0.02 -0.02 0.01 -0.00 -0.05 -0.03 0.00 0.07 -0.11 0.02 0.04 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.12 0.05 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.11 0.10 -0.04 0.02 -0.00 -0.01 -0.07 -0.03 -0.02 0.00 -0.00 0.00 0.10 -0.48 -0.17 0.13 -0.11 -0.11 0.08 -0.42 -0.07 -0.09 -0.05 0.04 0.02 0.07 0.00 -0.07 -0.11 0.01 -0.00 0.03 0.00 -0.03 0.00 0.01 -0.02 0.01 -0.03 0.01 0.00 0.00 0.01 0.02 0.04 0.01 -0.00 -0.01 0.06 0.00 -0.05 0.56 0.09 0.19 -0.02 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.03 -0.08 -0.02 0.05 -0.05 -0.00 -0.04 0.08 -0.01 0.00 -0.05 0.01 0.02 0.03 -0.00 0.11 0.02 0.01 -0.05 -0.00 0.01 -0.00 0.02 -0.00 -0.01 -0.01 -0.00 -0.07 -0.09 -0.00 0.01 0.01 -0.01 -0.04 -0.01 0.03 -0.06 0.03 -0.01 -0.01 -0.01 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.09 0.35 0.20 -0.14 0.07 0.11 -0.11 0.51 -0.06 0.10 0.07 -0.05 -0.02 -0.09 -0.00 0.09 0.14 -0.01 0.02 -0.05 0.00 0.01 0.00 -0.04 -0.00 -0.02 0.02 0.01 -0.02 -0.04 0.01 0.03 0.07 0.14 0.01 -0.10 0.19 0.01 -0.16 0.52 0.12 0.13 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.02 -0.01 -0.02 -0.01 0.03 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 0.02 0.01 -0.00 0.00 0.02 -0.00 -0.02 0.05 -0.01 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.02 -0.00 0.02 0.03 -0.02 -0.10 -0.01 0.10 0.03 -0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.07 -0.05 0.04 0.01 -0.03 0.04 -0.18 0.01 -0.04 -0.02 0.02 0.01 0.02 0.00 -0.03 -0.05 0.00 -0.01 0.02 -0.00 -0.01 -0.00 0.02 0.00 0.01 -0.01 0.05 -0.07 -0.11 0.03 0.09 0.16 0.43 0.03 -0.31 0.58 0.04 -0.47 -0.06 -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 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.03 -0.06 -0.01 -0.04 0.01 -0.02 -0.00 -0.00 0.04 -0.00 0.00 -0.02 0.02 -0.01 0.02 -0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.03 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.02 0.01 -0.03 0.00 0.01 -0.03 0.00 -0.08 -0.00 0.00 -0.00 -0.01 0.07 0.00 -0.07 0.17 0.09 0.05 -0.12 0.32 -0.01 -0.05 0.01 0.01 0.00 -0.05 -0.05 -0.02 -0.02 -0.02 0.01 0.02 0.07 -0.00 0.07 0.08 0.02 0.05 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.00 0.02 -0.03 -0.00 0.02 0.11 -0.14 0.86 0.03 -0.00 -0.01 0.02 -0.02 0.01 0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 -0.01 -0.03 0.06 -0.12 0.00 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.03 -0.00 0.03 -0.04 -0.02 0.01 0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.05 -0.00 0.00 -0.00 -0.02 0.10 0.07 -0.17 0.37 0.21 0.09 -0.23 0.55 -0.01 -0.10 0.02 0.02 -0.01 -0.10 -0.10 -0.02 -0.05 -0.04 0.03 0.05 0.13 -0.01 0.13 0.16 0.03 0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.08 0.11 -0.50 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.01 0.10 0.03 0.00 -0.07 -0.02 -0.02 -0.14 0.02 -0.07 0.01 -0.00 0.11 0.00 0.01 -0.01 0.06 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.01 0.03 0.00 -0.01 0.04 0.07 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.04 0.01 -0.07 0.00 0.02 -0.11 -0.07 0.03 -0.01 0.00 -0.00 0.10 -0.27 -0.31 0.13 -0.06 -0.08 -0.12 0.40 0.30 0.03 0.04 -0.02 -0.01 -0.02 -0.02 0.00 0.03 -0.01 0.01 -0.07 -0.06 0.03 -0.01 -0.04 -0.04 -0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 -0.04 -0.00 0.03 0.53 0.15 -0.30 0.06 -0.01 -0.01 0.06 -0.04 0.03 0.05 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.04 0.04 0.01 -0.08 -0.06 0.02 0.06 -0.01 0.06 0.02 0.00 -0.05 -0.02 -0.00 0.00 -0.06 0.01 -0.02 0.01 0.02 -0.02 0.02 0.01 -0.02 -0.00 0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.02 0.04 -0.01 0.03 -0.00 -0.01 0.06 0.03 -0.01 0.01 -0.00 0.00 0.12 -0.39 -0.29 0.08 0.01 -0.01 -0.13 0.50 0.47 0.06 0.01 -0.03 -0.00 -0.07 -0.07 -0.02 0.05 -0.02 0.01 -0.10 -0.04 0.07 -0.00 -0.02 0.00 -0.04 0.07 0.01 -0.01 -0.01 0.00 0.01 0.01 0.07 0.00 -0.04 0.06 0.00 -0.06 -0.36 -0.10 0.14 -0.04 0.00 0.00 -0.03 0.02 -0.02 -0.04 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.02 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 -0.12 0.03 0.02 -0.02 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.01 0.02 -0.07 0.08 0.12 0.47 0.07 -0.18 0.45 -0.14 0.09 0.37 -0.28 -0.02 0.12 -0.28 -0.13 -0.08 -0.24 -0.14 0.14 -0.18 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -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 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 -0.07 0.01 -0.04 0.02 -0.11 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 0.01 -0.04 0.01 0.01 -0.10 -0.03 0.00 -0.01 -0.08 0.07 0.27 0.03 -0.12 0.29 -0.02 0.12 0.22 -0.13 0.01 -0.13 0.50 0.23 0.12 0.40 0.30 -0.18 0.29 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.03 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.01 0.02 -0.04 -0.20 -0.03 -0.02 -0.02 -0.03 -0.03 0.05 -0.00 -0.01 0.01 0.01 0.01 -0.15 -0.06 -0.01 0.04 0.26 -0.04 0.15 -0.20 0.05 0.25 -0.21 0.06 -0.00 0.02 -0.01 0.01 -0.01 0.02 -0.02 -0.03 0.04 0.07 0.23 -0.02 0.00 0.00 0.00 -0.00 0.02 0.01 -0.10 0.11 -0.03 -0.04 0.02 0.03 0.00 -0.05 0.00 -0.03 0.01 -0.01 -0.06 0.37 0.14 -0.09 -0.17 0.03 0.02 -0.04 -0.04 -0.02 -0.11 -0.02 0.03 -0.05 0.06 0.03 -0.06 0.07 -0.00 0.04 -0.11 -0.05 -0.03 -0.11 -0.07 0.06 -0.08 0.02 -0.01 0.00 0.01 0.00 -0.02 0.06 -0.06 -0.04 0.04 0.01 -0.08 -0.30 -0.13 -0.02 0.24 -0.01 0.01 0.21 -0.11 0.11 0.20 -0.12 -0.05 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.03 0.09 -0.02 -0.02 -0.03 -0.04 0.02 -0.04 0.01 0.01 -0.01 0.00 -0.08 0.17 -0.04 0.25 -0.00 0.02 -0.16 -0.15 0.01 -0.23 -0.10 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.06 0.01 0.04 0.31 0.05 0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.08 -0.00 0.01 0.04 0.03 0.01 -0.18 -0.08 -0.00 0.02 -0.01 -0.00 -0.01 0.05 0.07 -0.04 -0.16 0.00 -0.00 0.02 -0.01 0.03 -0.00 -0.02 -0.01 0.02 0.00 0.04 0.02 0.02 0.00 -0.03 0.05 0.04 0.00 -0.00 0.03 0.01 0.01 0.03 -0.03 -0.01 0.03 0.01 -0.03 0.09 -0.00 -0.06 0.02 -0.00 -0.05 0.68 0.14 -0.02 -0.16 0.01 0.02 -0.10 0.11 -0.04 -0.10 0.08 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.01 0.02 -0.01 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 0.01 0.02 -0.00 0.02 -0.02 0.00 -0.04 0.01 -0.01 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.07 -0.02 -0.01 -0.00 0.00 -0.00 -0.09 0.03 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.02 0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 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 0.00 0.03 0.01 0.00 0.51 -0.04 -0.12 0.50 -0.30 0.29 0.46 -0.17 -0.17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -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 -0.01 -0.01 0.00 0.01 -0.00 0.06 -0.01 -0.03 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.02 -0.02 0.01 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 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.43 0.32 -0.03 -0.39 -0.24 0.31 -0.04 0.45 0.03 0.30 0.11 0.31 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.04 -0.03 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.04 -0.00 0.02 0.00 -0.00 0.04 0.00 0.02 -0.02 0.01 -0.03 0.00 0.04 -0.01 -0.01 -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 0.01 -0.31 0.07 0.40 0.19 0.64 0.25 0.41 -0.03 -0.24 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -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 -0.02 0.01 0.03 0.02 -0.03 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.05 -0.08 0.10 -0.10 -0.10 0.02 -0.01 0.03 0.00 0.35 0.05 -0.15 -0.03 -0.01 -0.40 -0.08 -0.19 0.13 -0.11 0.51 0.10 -0.43 0.02 -0.02 0.29 -0.01 0.16 0.02 -0.01 0.00 0.02 0.01 -0.01 -0.00 0.02 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.03 0.01 0.05 -0.00 0.06 0.01 0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.04 0.01 -0.00 0.02 -0.01 -0.02 0.00 -0.00 0.01 -0.02 -0.06 0.06 0.05 0.03 -0.07 -0.02 -0.10 0.00 -0.07 -0.01 0.04 0.07 0.03 -0.03 -0.08 0.08 0.09 -0.02 -0.02 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.00 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.32 -0.09 -0.54 0.23 -0.05 0.16 0.00 0.58 -0.32 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -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 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.04 0.00 0.01 -0.02 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.04 -0.07 0.12 -0.11 -0.10 0.03 -0.02 0.05 -0.04 -0.20 0.16 0.14 0.07 -0.19 -0.02 -0.27 0.02 -0.20 -0.01 0.01 0.20 0.15 -0.08 -0.22 0.17 0.25 -0.09 0.25 -0.19 0.02 0.22 0.14 -0.17 -0.04 0.36 0.01 0.23 0.09 0.27 -0.01 -0.00 0.00 0.06 0.01 0.07 -0.04 -0.01 -0.03 -0.01 -0.09 0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 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 -0.02 -0.00 -0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.00 0.01 -0.02 -0.04 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.06 0.05 0.06 -0.01 0.02 -0.06 0.04 0.19 -0.14 -0.13 -0.07 0.18 0.01 0.24 -0.02 0.18 0.03 -0.08 -0.22 -0.10 0.08 0.24 -0.21 -0.27 0.07 0.25 -0.19 0.02 0.22 0.14 -0.17 -0.04 0.38 0.02 0.24 0.10 0.29 -0.00 -0.00 -0.00 -0.08 -0.02 -0.11 0.05 0.00 0.04 0.01 0.13 -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 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.04 0.01 -0.02 -0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.13 0.20 -0.36 0.36 0.22 -0.13 -0.01 0.04 0.00 -0.26 -0.10 0.10 0.02 0.03 0.36 0.13 0.18 -0.07 -0.09 0.37 0.12 -0.28 -0.01 -0.07 0.26 0.05 0.11 0.02 -0.01 0.00 0.02 0.01 -0.01 -0.00 0.07 0.00 0.05 0.02 0.05 0.02 0.01 -0.00 0.02 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 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.02 0.04 -0.02 -0.02 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.00 -0.03 -0.01 -0.01 0.02 -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 0.12 -0.22 0.27 -0.32 -0.15 0.13 -0.03 0.01 0.06 -0.03 -0.32 -0.07 -0.07 0.26 0.38 0.44 0.13 0.18 -0.02 0.10 0.13 0.03 -0.07 -0.20 0.15 0.20 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 0.02 -0.03 0.00 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 -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 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.13 -0.26 0.25 0.17 -0.09 -0.02 -0.05 -0.08 0.35 -0.08 -0.19 -0.07 0.14 -0.23 0.13 -0.15 0.23 0.02 -0.15 0.25 0.33 -0.11 -0.28 0.11 0.34 -0.19 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.03 0.06 -0.15 0.03 0.02 0.03 0.03 -0.00 -0.04 0.02 0.01 -0.01 -0.01 -0.07 0.23 -0.05 0.07 -0.38 0.07 0.01 -0.38 0.07 0.07 0.36 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.05 -0.16 0.43 -0.08 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.06 0.01 -0.01 0.03 0.04 0.02 -0.06 0.01 0.01 -0.00 -0.00 -0.08 0.15 -0.14 0.16 0.03 -0.06 0.01 0.02 0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 0.03 -0.02 -0.01 0.03 -0.00 -0.03 0.01 0.01 0.03 -0.02 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.04 0.01 -0.08 -0.03 -0.01 -0.34 -0.14 -0.02 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 -0.04 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -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 -0.36 -0.02 -0.04 0.02 0.03 0.03 -0.06 0.01 -0.00 -0.01 0.00 -0.01 0.45 0.05 0.05 -0.25 -0.01 -0.02 -0.31 -0.14 -0.01 0.29 0.18 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 0.28 -0.04 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 0.00 0.05 0.01 0.01 -0.04 -0.01 -0.00 -0.01 0.00 -0.00 0.09 -0.42 0.02 -0.02 0.20 0.03 -0.01 0.01 0.02 0.00 -0.03 -0.01 -0.01 0.03 0.03 0.04 0.02 0.01 0.00 -0.01 0.01 0.02 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.02 -0.00 0.00 0.17 0.04 0.02 0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.24 -0.30 -0.38 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.02 0.01 0.00 -0.12 -0.09 -0.01 0.00 -0.02 0.00 0.00 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.35 0.39 0.45 -0.01 0.02 -0.00 -0.00 0.01 0.02 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 0.06 -0.04 -0.00 0.02 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.01 0.02 0.00 0.01 -0.03 -0.01 -0.01 -0.03 -0.04 -0.06 -0.03 -0.03 -0.04 0.19 0.22 -0.16 0.27 0.04 0.03 -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 0.02 0.02 -0.05 -0.09 0.25 -0.42 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 -0.03 0.01 0.01 0.01 0.00 -0.04 0.07 -0.03 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.15 -0.40 0.65 0.00 0.00 0.01 0.03 -0.01 0.01 -0.02 0.04 -0.07 0.09 0.09 -0.03 0.01 -0.02 0.03 0.01 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.14 -0.01 0.07 -0.19 0.11 -0.09 -0.12 0.03 0.09 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -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 -0.07 -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 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 -0.03 -0.01 0.00 0.01 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.02 -0.03 0.03 0.03 -0.04 0.01 0.15 -0.03 0.19 -0.22 0.92 -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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 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 -0.02 -0.05 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.13 -0.04 0.01 -0.23 0.08 -0.44 0.66 0.21 -0.04 -0.23 0.25 0.34 -0.06 -0.01 0.00 0.01 0.07 -0.02 0.05 -0.06 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 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 0.01 0.00 -0.00 -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 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.11 -0.04 0.01 0.00 0.00 0.00 0.90 0.25 -0.04 -0.08 0.03 -0.16 -0.02 -0.01 0.00 -0.08 0.09 0.13 -0.03 -0.01 -0.00 -0.01 -0.13 0.03 -0.07 0.09 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 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 -0.02 0.00 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.15 -0.04 0.00 -0.02 0.01 -0.04 0.10 0.03 -0.01 -0.01 0.01 0.02 0.52 0.12 -0.02 -0.05 -0.51 0.13 -0.29 0.35 0.43 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 0.66 -0.11 -0.22 -0.08 0.36 -0.25 -0.29 -0.47 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.06 -0.03 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.00 0.02 -0.01 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 -0.21 -0.32 0.27 -0.50 0.63 -0.22 0.17 -0.01 0.22 0.01 -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 0.01 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 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.51 -0.16 0.04 0.41 -0.16 0.71 -0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.04 -0.04 0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 -0.01 -0.01 0.01 0.02 -0.02 0.03 -0.04 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 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 -0.07 -0.02 0.01 -0.03 0.01 -0.06 0.17 0.05 -0.01 0.21 -0.08 0.46 0.66 0.22 -0.04 0.18 -0.24 -0.31 -0.12 -0.03 0.00 0.00 0.00 -0.00 -0.04 0.05 0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.05 0.02 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 0.12 0.17 -0.15 0.11 -0.14 0.05 0.56 -0.03 0.73 0.04 -0.20 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.08 -0.02 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 -0.05 -0.01 0.00 0.01 -0.00 0.02 0.00 0.00 0.00 0.28 -0.11 0.54 0.00 -0.00 -0.02 -0.31 0.35 0.45 0.09 0.03 0.00 -0.03 -0.29 0.08 0.14 -0.17 -0.21 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 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 -0.04 0.02 -0.08 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 0.12 -0.04 0.22 -0.05 -0.02 -0.01 -0.17 0.20 0.24 -0.04 -0.03 -0.00 0.06 0.63 -0.18 -0.28 0.32 0.42 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 0.01 -0.01 -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 0.01 -0.08 -0.03 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.19 -0.06 0.02 -0.07 0.03 -0.13 0.12 0.03 -0.00 -0.00 0.00 -0.00 0.06 0.02 -0.00 0.04 -0.05 -0.06 0.78 0.18 -0.01 0.02 0.38 -0.10 0.13 -0.19 -0.22 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.08 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 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 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.76 0.24 -0.08 0.24 -0.10 0.44 0.14 0.04 -0.01 0.02 -0.01 0.05 0.07 0.03 -0.01 0.02 -0.02 -0.02 0.19 0.04 0.00 0.00 0.09 -0.02 0.03 -0.04 -0.05 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.08 -0.02 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -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 -0.01 -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 -0.25 0.95 0.18 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.08 -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 -0.00 -0.00 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 0.06 0.67 -0.13 0.03 -0.00 -0.06 0.29 0.32 0.57 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.08 0.05 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.40 0.56 -0.49 -0.32 0.38 -0.12 -0.07 0.00 -0.09 -0.02 0.10 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.09 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.26 0.03 -0.46 -0.16 0.76 0.14 0.16 0.25 16 9 9 9 9 9 8 8 7 7 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 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 9 9 9 9 9 8 8 7 7 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 1 1 1 1 31.97207 18.99840 18.99840 18.99840 18.99840 18.99840 15.99491 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 396.09309 0.99998 0.00521 -0.00269 -0.00516 0.9998 0.01916 0.00279 -0.01915 0.99981 asymmetric 1 0.01222 0.00754 0.00536 0.25460 0.15701 0.11171 837161.6 33.08 41.85 51.18 58.29 76.29 80.53 97.66 106.37 114.89 124.55 148.97 185.82 198.05 201.36 207.21 214.88 275.87 304.93 325.56 336.94 347.10 359.80 368.36 393.38 397.41 433.77 457.82 459.06 516.90 555.32 575.78 612.78 638.38 687.69 731.36 738.26 774.25 806.88 819.48 889.99 900.64 918.50 964.99 982.46 998.04 1013.85 1050.50 1105.32 1134.80 1172.21 1182.46 1225.19 1228.37 1286.60 1324.80 1340.72 1354.82 1364.40 1381.83 1403.19 1449.76 1453.14 1466.77 1497.31 1519.98 1590.50 1612.68 1631.09 1641.76 1670.06 1680.21 1685.22 1687.53 1715.22 1733.22 1751.50 1764.05 1821.42 1864.15 1867.40 1885.33 1915.62 1925.08 1932.76 1962.52 1966.87 1990.92 1995.15 2028.08 2060.69 2075.08 2082.03 2115.81 2127.17 2135.03 2137.72 2147.55 2148.82 2149.16 2162.30 2167.19 2179.64 2286.05 2307.46 2443.56 2568.42 4329.57 4336.02 4350.91 4356.15 4386.64 4406.86 4407.72 4427.00 4438.76 4441.53 4446.42 4461.54 4474.95 4479.22 4496.46 4500.98 4553.33 0.318858 0.344855 0.345799 0.260311 -1777.453396 -1777.427399 -1777.426455 -1777.511942 216.400 93.873 179.924 0.000 0.000 0.000 0.889 2.981 43.821 0.889 2.981 35.530 214.622 87.912 100.573 1 0.593 1.985 6.358 2 0.593 1.984 5.891 3 0.594 1.982 5.491 4 0.594 1.981 5.234 5 0.596 1.976 4.701 6 0.596 1.975 4.595 7 0.598 1.970 4.214 8 0.599 1.966 4.046 9 0.600 1.963 3.895 10 0.601 1.959 3.736 11 0.605 1.946 3.387 12 0.612 1.924 2.959 13 0.614 1.916 2.836 14 0.615 1.913 2.805 15 0.616 1.909 2.750 16 0.618 1.903 2.681 17 0.634 1.851 2.211 18 0.643 1.823 2.027 19 0.650 1.801 1.908 20 0.654 1.789 1.847 21 0.658 1.777 1.794 22 0.663 1.763 1.730 23 0.666 1.753 1.689 24 0.676 1.722 1.575 25 0.678 1.717 1.557 26 0.693 1.671 1.409 27 0.705 1.639 1.319 28 0.705 1.637 1.315 29 0.734 1.556 1.125 30 0.755 1.500 1.016 31 0.766 1.470 0.962 32 0.788 1.414 0.872 33 0.803 1.375 0.815 34 0.834 1.299 0.716 35 0.863 1.232 0.638 36 0.868 1.221 0.626 37 0.893 1.166 0.569 38 0.916 1.116 0.522 39 0.926 1.097 0.505 40 0.978 0.993 0.419 0.850286e+27 26.929565 62.007615 0.211302e+12 11.324903 26.076553 0.100000e+01 0.000000 0.000000 0.309849e+09 8.491150 19.551595 0.129871e+08 7.113512 16.379467 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0093 4.0944 0.3067 4.2281 -138.5045 -157.7451 -168.4007 6.4088 -5.2638 4.4899 16.3789 -2.8617 -13.5173 6.4088 -5.2638 4.4899 8.0604 -47.3382 13.6157 -14.1505 48.5424 14.2053 4.1905 -25.3109 -2.7834 -17.4524 -5963.6895 -4090.0127 -995.1932 -7.6407 -53.0018 64.3841 8.1409 -3.1544 -21.6385 -1768.7744 -1367.7868 -869.7751 20.4876 4.4660 -4.0154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1777.7722536 5.415E-9 9.664E-6 0.318858 0.3448548 -1777.4273987 -1777.4264545 -1777.5119422 12.6260384,-3.54815,-9.0778884,-4.2738801,3.5461234,4.2449582 C01 [X(C16H17F5N2O2S1)] 0.5015912 -1.5595763 -0.2885639 -0.3635041 0.0164455 -0.272313 0.1058955 -0.0584167 0.0483142 -0.096952 -0.0795602 -0.3735664 -0.7980733 0.073662 0.2099087 0.1021137 -0.4974425 -0.0423615 0.199583 -0.0541952 -0.3505265 -0.357322 -0.0195548 -0.0524919 -0.0075975 -0.9106936 0.301107 -0.0630429 0.3215439 -0.4272394 -0.4651951 -0.2303779 -0.1637552 -0.2072159 -0.5516633 -0.1921721 -0.207907 -0.2396554 -0.7022673 -0.7583863 0.0481755 0.3196132 -0.1239842 -0.3770878 0.1593339 0.2893097 0.0457827 -0.5322208 -0.654444 0.2457546 -0.2603623 0.0929007 -0.3289838 0.0324848 -0.3526324 0.1952507 -0.6972283 -1.4899345 -0.2359091 -0.3673885 -0.2592688 -0.4233978 0.0523906 -0.5838698 -0.0004838 -0.6857093 -0.746761 -0.1989926 0.1169864 -0.1494297 -0.6244448 0.3345979 -0.1026076 0.2278891 -0.79733 -0.5977801 0.0375193 0.0137706 0.0390607 -0.561854 -0.0125978 0.0769014 -0.0214293 -0.205882 -0.6716157 0.1115058 -0.0100662 0.0497425 -0.3617361 -0.1374586 -0.145078 -0.1791618 -0.9415577 0.0843584 -0.1091048 -0.0034151 -0.0625811 -0.1721517 -0.0301136 -0.0193423 -0.0852483 -0.0173449 0.1406106 0.0927905 -0.0273043 0.0396578 0.2009986 0.0201957 0.0108971 0.1636095 0.1660384 0.0902668 -0.0103703 -0.0457625 0.004031 0.4717482 0.088849 0.0074981 -0.0358909 -0.0119169 0.0020288 -0.1483537 0.0189622 -0.111708 -0.2520963 -0.0544821 -0.1262692 0.0698453 -0.0503296 -0.3031097 0.0964946 0.0217568 0.0136586 -0.2690823 -0.007368 0.0087184 0.0046965 -0.0218791 0.0860227 -0.0889833 -0.0014452 -0.0112573 0.2579217 0.0045921 0.0047929 0.0703044 0.0041706 0.1124268 -0.0275044 0.0132442 0.0044253 -0.0107611 0.0162033 -0.0034871 -0.0556579 0.0581644 0.0589768 -0.011813 0.0455282 -0.0227738 -0.0131427 0.0301925 0.0279336 0.0043197 -0.0085534 0.7344779 -0.1529493 0.3059546 -0.1795648 0.1766602 0.1170414 0.4494973 0.1590993 1.0511331 0.1315983 0.0152177 -0.0064639 0.0537536 0.2069681 0.0286407 0.0060061 -0.0919667 0.0211001 0.2069643 -0.0165811 -0.0652674 -0.0216025 0.0833416 -0.0946864 -0.2293818 -0.0295812 -0.0503528 0.3084497 -0.0135564 -0.0258098 -0.0090777 0.2715159 0.0415901 0.0242662 0.0173418 0.2998496 1.7030507 0.2575253 0.0017681 0.1464712 1.9535808 -0.0735866 0.0145669 -0.0618673 1.4794834 1.6579245 0.3826469 0.2370222 0.296745 0.7674123 -0.4230007 0.6591083 -0.2174998 1.197568 1.5203924 -0.3640566 -0.05956 -0.0999102 0.8790151 -0.1549991 0.0191277 -0.1660721 1.2392198 0.8470492 0.1476309 0.0845057 0.2728038 0.3398232 0.0448374 0.0316924 0.0053373 0.2577231 -0.0785408 0.0629846 -0.0309827 0.0779056 0.0092007 -0.0087353 0.00458 -0.0184565 0.0493902 0.0658684 -0.012181 0.04298 -0.0246964 0.0046844 0.0060353 0.0236458 0.019865 -0.0196105 -0.1543653 0.0318929 0.0071821 0.0388206 -0.0226113 0.0050434 -0.0038172 -0.002417 -0.0033523 0.0252846 -0.0373281 0.0755346 -0.0079968 0.0235792 0.0294544 0.0806541 0.0944277 -0.0878854 -0.1405716 0.0917266 -0.0115543 0.0030662 0.0265074 0.0019432 -0.0050044 0.0119994 0.06049 0.029606 -0.0576195 -0.0713344 -0.0304479 -0.0586574 -0.0610333 -0.0761465 -0.1165026 -0.0615802 -0.0880212 0.0480761 0.0302732 0.0668998 0.0733387 0.039792 -0.0195684 0.0333636 0.0459294 0.0505244 0.0271683 0.0231339 0.012053 -0.1420002 0.0444353 0.0225391 0.0497044 0.054814 0.0179954 -0.0665331 -0.0942944 -0.053036 -0.0016989 -0.1197953 -0.0454713 -0.0977045 -0.0918108 -0.0427802 0.0546514 -0.0252754 0.090454 0.0137813 0.0550609 -0.0170358 0.0261124 0.0437298 -0.0668891 -0.0412062 0.0182106 -0.0693535 -0.0179723 0.0105018 0.0954667 0.0056822 0.0438867 -0.0288856 0.0151092 0.0620549 -0.0274209 0.0671215 0.0169334 0.1012197 -0.0159206 -0.0460992 -0.0066308 -0.0359042 0.0215869 0.0195963 -0.1370853 -0.0464524 -0.0461247 0.0472285 0.0612796 -0.0019147 0.0049708 -0.0043931 -0.0102916 -0.0518619 -0.0293382 -0.0262521 -0.0050594 0.0185278 -0.0114534 0.0527679 -0.0179005 -0.0515392 -0.0903603 -0.0192552 0.0139168 0.0181508 0.0747177 -0.0111651 -0.0175896 -0.0424868 0.0141328 0.0716139 0.0447057 -0.0992449 0.0223116 -0.0238515 -0.0365329 -0.0182473 -0.0103503 -0.0034339 0.0363893 -0.0668397 0.097314 -0.0395351 -0.0191213 275.56922|-4.1038924|231.3406746|2.3899528|7.7766363|180.807446 -0.000015065 0.000003966 -0.000018964 -0.000015009 0.000005737 0.000009273 0.000007256 -0.000021926 0.000012124 -0.000005615 -0.000009673 -0.000012519 0.000001369 0.000004043 -0.000002346 -0.000001938 0.000004221 0.000000214 0.000041589 0.000011528 0.000011554 0.000003314 0.000014297 -0.000017586 -0.000003385 -0.000014862 0.000000136 0.000002148 0.000002949 0.000026550 0.000001747 0.000014445 0.000006556 -0.000000844 -0.000010371 0.000001236 -0.000000975 -0.000002693 0.000001354 -0.000014757 0.000002211 0.000007039 0.000003641 0.000004022 -0.000000337 0.000027220 0.000004226 -0.000005374 -0.000002897 0.000008412 -0.000002083 0.000002639 -0.000000506 0.000006414 0.000016203 -0.000010951 -0.000009092 -0.000013725 0.000011809 0.000005520 0.000003478 -0.000005997 -0.000011337 -0.000005033 0.000004153 0.000005606 0.000006270 0.000022755 -0.000010736 -0.000015300 -0.000010726 0.000006416 0.000012056 -0.000015558 0.000001256 -0.000039907 -0.000023318 0.000008317 -0.000001602 -0.000003535 -0.000001469 0.000004071 -0.000000033 -0.000001767 0.000002049 0.000000423 -0.000002440 0.000000905 -0.000000822 -0.000001363 -0.000002971 -0.000001499 -0.000000152 0.000000727 -0.000001368 0.000002483 -0.000003338 0.000001739 -0.000002641 -0.000002595 -0.000001064 -0.000002790 0.000001628 0.000001167 -0.000000872 -0.000001583 0.000002611 0.000001199 -0.000001531 -0.000003151 0.000000796 0.000000538 -0.000001139 -0.000000741 0.000002137 0.000003681 -0.000003700 -0.000002376 0.000000042 -0.000001181 0.000002411 0.000006824 -0.000002113 0.000001772 0.000000887 0.000001702 0.000005279 0.000003046 -0.000004142 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1631,-.6182,1.5629;2.9469,1.9463,-.6807;1.4897,3.542,-.8038;2.2062,2.8814,1.1381;-3.7292,1.5198,1.2167;-3.4904,2.128,-.8922;-3.6179,-.7796,-.498;-2.9249,-1.6627,1.4586;-.4919,2.0378,.0904;2.7436,-1.0759,-1.0097;-.142,-2.2571,.2757;-.7413,-2.9913,-.9522;-.2555,-.7521,.2135;.8802,.0681,.0618;-1.5092,-.1218,.2895;.6967,1.455,.0035;-.5991,-4.5043,-.7512;-.1045,-2.5399,-2.2709;2.2336,-.5532,.0231;-1.5708,1.2736,.2237;4.6268,-1.1512,.5815;4.033,-1.709,-.7307;1.8448,2.46,-.0963;-2.7518,-.9436,.5062;-2.8524,2.0804,.3192;-4.8918,-1.4426,-.3498;.9055,-2.5432,.374;-.6573,-2.6013,1.1752;-1.8115,-2.761,-.9983;-1.0806,-4.832,.1747;.4571,-4.7908,-.7029;-1.0534,-5.0514,-1.5818;.9741,-2.7154,-2.2678;-.2554,-1.4723,-2.4496;-.5433,-3.0848,-3.1114;5.1927,-1.8978,1.1374;5.2538,-.2762,.4038;4.7102,-1.5459,-1.5713;3.8569,-2.7894,-.6538;-2.6368,3.1023,.6333;-4.7497,-2.5217,-.2726;-5.4539,-1.1866,-1.2443;-5.397,-1.0761,.5447; Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H17F5N2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1631,-.6182,1.5629;2.9469,1.9463,-.6807;1.4897,3.542,-.8038;2.2062,2.8814,1.1381;-3.7292,1.5198,1.2167;-3.4904,2.128,-.8922;-3.6179,-.7796,-.498;-2.9249,-1.6627,1.4586;-.4919,2.0378,.0904;2.7436,-1.0759,-1.0097;-.142,-2.2571,.2757;-.7413,-2.9913,-.9522;-.2555,-.7521,.2135;.8802,.0681,.0618;-1.5092,-.1218,.2895;.6967,1.455,.0035;-.5991,-4.5043,-.7512;-.1045,-2.5399,-2.2709;2.2336,-.5532,.0231;-1.5708,1.2736,.2237;4.6268,-1.1512,.5815;4.033,-1.709,-.7307;1.8448,2.46,-.0963;-2.7518,-.9436,.5062;-2.8524,2.0804,.3192;-4.8918,-1.4426,-.3498;.9055,-2.5432,.374;-.6573,-2.6013,1.1752;-1.8115,-2.761,-.9983;-1.0806,-4.832,.1747;.4571,-4.7908,-.7029;-1.0534,-5.0514,-1.5818;.9741,-2.7154,-2.2678;-.2554,-1.4723,-2.4496;-.5433,-3.0848,-3.1114;5.1927,-1.8979,1.1374;5.2538,-.2762,.4038;4.7102,-1.5459,-1.5713;3.8569,-2.7894,-.6538;-2.6368,3.1023,.6333;-4.7497,-2.5217,-.2726;-5.4539,-1.1866,-1.2443;-5.397,-1.0761,.5447; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thiazopyr CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 19 19 16 16 14 14 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 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 2 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 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 708 A 682 A 682 1086 708 102 102 2802.2428261142 43 43 43 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 -0.0535016367 0.000000 3.414211 0.000000 5.070352 2.164481 0.000000 3.652787 2.175150 2.172750 0.000000 7.224515 6.953553 5.950499 6.090050 0.000000 7.605036 6.443273 5.177661 6.094282 2.207769 0.000000 7.089033 7.110509 6.697503 7.070994 2.870462 2.936893 0.000000 6.177779 7.216581 7.189995 6.861428 3.291434 4.496136 2.255813 0.000000 4.751971 3.525373 2.643662 3.014815 3.466535 3.156615 4.249150 4.635205 0.000000 2.646409 3.046811 4.789563 4.534524 7.320592 7.010058 6.388882 6.210349 4.623175 0.000000 3.907279 5.303252 6.120255 5.715064 5.293166 5.639484 3.855249 3.081680 4.313095 3.372584 0.000000 5.215512 6.168948 6.905311 6.895306 5.829286 5.810964 3.656811 3.513528 5.142042 3.977028 1.551058 0.000000 3.677732 4.282089 4.745527 4.485212 4.270107 4.470035 3.436884 3.083001 2.802579 3.255131 1.510562 2.570744 0.000000 2.817031 2.889653 3.631657 3.291097 4.968653 4.924932 4.611340 4.407419 2.400676 2.434960 2.548961 3.607935 1.409117 0.000000 4.868024 5.007456 4.859203 4.852101 2.912502 3.222240 2.345102 2.396972 2.395454 4.548012 2.535512 3.219541 1.405227 2.407699 0.000000 3.579459 2.402653 2.374061 2.366513 4.589619 4.334368 4.884712 4.995340 1.326662 3.409066 3.815399 4.769765 2.412911 1.400213 2.726534 0.000000 5.883124 7.361349 8.313228 8.123294 7.068193 7.236479 4.801123 4.285677 6.596903 4.795293 2.512641 1.532979 3.889468 4.874047 4.595443 6.145114 0.000000 5.391465 5.653789 6.456297 6.808166 6.463970 5.929116 4.311134 4.757478 5.165391 3.441744 2.562513 1.532433 3.064543 3.634943 3.791638 4.666293 2.532450 0.000000 1.799723 2.692911 4.243630 3.611184 6.424689 6.386728 5.878972 5.468212 3.761167 1.264883 2.934377 3.968044 2.504315 1.489706 3.776963 2.528918 4.922894 3.830923 0.000000 5.270788 4.656141 3.945631 4.205545 2.388601 2.379075 2.987771 3.461260 1.328819 5.065070 3.809123 4.501040 2.415189 2.736166 1.398236 2.285366 5.939568 4.787035 4.224996 0.000000 1.841127 3.742949 5.812644 4.736116 8.795463 8.877685 8.323367 7.619656 6.050802 2.466598 4.904983 5.878389 4.912465 3.974159 6.228600 4.751000 6.350617 5.696508 2.529212 6.664649 0.000000 2.684594 3.813513 5.834951 5.282132 8.629518 8.446853 7.710633 7.294342 5.931884 1.463279 4.329483 4.948524 4.494313 3.704884 5.854562 4.656237 5.410300 4.492398 2.267555 6.419394 1.544542 0.000000 3.737126 1.349116 1.340636 1.353545 5.803179 5.404353 6.363674 6.493388 2.381834 3.760954 5.131946 6.093995 3.850302 2.583927 4.250097 1.529051 7.409686 5.790297 3.040590 3.629860 4.608695 4.750911 0.000000 6.017313 6.498864 6.310879 6.293754 2.743745 3.454790 1.336244 1.205857 3.764142 5.702192 2.930737 3.218994 2.520650 3.796377 1.505488 4.230643 4.346712 4.155625 5.023937 2.527938 7.381933 6.938988 5.751175 0.000000 6.709294 5.886356 4.717085 5.186644 1.374279 1.369899 3.071346 3.913370 2.371914 6.560723 5.114841 5.638673 3.844174 4.248268 2.579655 3.617578 7.041412 5.967153 5.735054 1.517445 8.151713 7.929067 4.730732 3.031449 0.000000 8.319796 8.546279 8.110225 8.443454 3.546958 3.873887 1.443786 2.680975 5.627237 7.672648 4.859513 4.470774 4.721124 5.980603 3.687204 6.304953 5.287979 5.273863 7.190366 4.328459 9.568532 8.936930 7.789461 2.358261 4.125298 0.000000 3.196182 5.043272 6.225579 5.630383 6.220754 6.538066 4.932709 4.077185 4.797743 2.728728 1.090366 2.161412 2.140505 2.629962 3.420668 4.020713 2.715902 2.831190 2.417986 4.552127 3.978553 3.420161 5.112248 3.993998 5.958357 5.945095 0.000000 4.321841 6.092212 6.801950 6.185538 5.140196 5.887829 3.857917 2.470486 4.767137 4.320479 1.092287 2.164449 2.122722 3.275553 2.767366 4.433955 2.708429 3.490697 3.725460 4.093229 5.511552 5.140775 5.787410 2.753643 5.241161 4.647527 1.757159 0.000000 5.991510 6.700893 7.117887 7.248670 5.187387 5.170319 2.727531 2.912474 5.094647 4.856844 2.159662 1.095634 2.815216 4.046376 2.952243 5.006987 2.137775 2.140647 4.720234 4.222472 6.822017 5.944503 6.437488 2.539876 5.124327 3.412804 3.051724 2.466160 0.000000 6.139351 7.930737 8.814039 8.439586 6.960264 7.442177 4.828291 3.885111 6.895449 5.489539 2.742438 2.184748 4.162642 5.279002 4.731050 6.535596 1.093764 3.491024 5.414247 6.125365 6.803540 6.059842 7.861545 4.245271 7.137294 5.127249 3.036921 2.481108 2.489783 0.000000 5.465113 7.182482 8.397182 8.081557 7.812363 7.967911 5.721641 5.088705 6.939729 4.372979 2.781435 2.176392 4.202264 4.936884 5.162472 6.290213 1.095413 2.800068 4.651906 6.461223 5.681887 4.720816 7.407305 5.153644 7.694853 6.320286 2.532371 3.092412 3.058385 1.770951 0.000000 6.879019 8.110554 8.995492 8.997296 7.626999 7.612970 5.098958 4.922361 7.305318 5.527103 3.476883 2.176653 4.726889 5.713933 5.292502 6.921630 1.093434 2.771767 5.797685 6.597892 7.221945 6.145548 8.186982 4.911039 7.596853 5.410621 3.735455 3.709530 2.482096 1.770363 1.766853 0.000000 4.885104 5.304926 6.447076 6.666524 7.224857 6.729165 5.288202 5.495065 5.504814 2.720703 2.815105 2.179305 3.394591 3.630930 4.408311 4.756899 2.824038 1.092699 3.392590 5.347470 4.889608 3.568334 5.679649 4.971563 6.658357 6.301359 2.648270 3.811586 3.061516 3.829727 2.650131 3.168225 0.000000 5.339999 5.007015 5.558549 6.155143 5.870383 5.084543 3.949012 4.736736 4.339154 3.350314 2.838296 2.187622 2.758775 3.157465 3.301335 3.936171 3.492305 1.092945 3.626866 4.051729 5.755616 4.626155 5.040994 3.904955 5.199247 5.089849 3.235317 3.817776 2.487685 4.342267 3.817202 3.768238 1.757827 0.000000 6.455241 6.587936 7.305643 7.823873 7.076990 6.386139 4.647203 5.345945 6.041077 4.388229 3.509730 2.170280 4.071737 4.694252 4.612867 5.643561 2.754819 1.093546 4.893354 5.583322 6.641290 5.338859 6.748181 4.748617 6.616613 5.406744 3.813184 4.315257 2.485594 3.760281 3.116399 2.543092 1.774948 1.766606 0.000000 2.436805 4.808979 6.860931 5.635620 9.554369 9.783730 9.030544 8.127314 6.992855 3.359056 5.415808 6.385479 5.643536 4.859961 6.984851 5.721965 6.626103 6.331532 3.435939 7.525745 1.089335 2.206809 5.632187 8.026439 9.012152 10.203721 4.402153 5.892234 7.373265 6.992099 5.846541 7.506795 5.482720 6.536743 7.236167 0.000000 2.414841 3.381872 5.495910 4.449395 9.196698 9.160722 8.931523 8.362121 6.202039 2.989681 5.749360 6.719481 5.533087 4.400387 6.765651 4.891187 7.312135 6.402261 3.056635 7.000581 1.090983 2.197725 4.399781 8.033979 8.442152 10.240155 4.903800 6.398571 7.619607 7.805850 6.679446 8.156287 5.603836 6.318484 7.338282 1.780922 0.000000 3.616311 4.012219 6.070254 5.763012 9.401834 9.011534 8.431824 8.215136 6.531935 2.098535 5.240367 5.673754 5.336134 4.465535 6.646166 5.252965 6.133000 4.965713 3.108254 7.114915 2.190355 1.091724 5.141388 7.769199 8.597481 9.679944 4.387982 6.121032 6.658636 6.883282 5.419639 6.745893 3.976370 5.043195 5.686733 2.773747 2.410147 0.000000 3.179537 4.822427 6.761173 6.172030 8.922767 8.844166 7.741779 7.191909 6.539705 2.074173 4.139868 4.612275 4.670632 4.187840 6.066346 5.332336 4.775563 4.285948 2.844953 6.836445 2.191540 1.097457 5.649432 6.958957 8.347202 8.856951 3.134868 4.874210 5.678895 5.407065 3.945430 5.485249 3.304690 4.676583 5.048596 2.405743 3.063709 1.765343 0.000000 6.953036 5.851581 4.391677 4.874260 2.009466 2.001239 4.160675 4.844517 2.455334 7.007560 5.922407 6.575581 4.550060 4.680021 3.432842 3.771317 7.995617 6.832431 6.120164 2.156058 8.417568 8.336402 4.585803 4.049523 1.090609 5.167902 6.669827 6.061644 6.141837 8.098444 8.582487 8.596298 7.436445 6.008555 7.528984 9.303591 8.586506 8.969129 8.862123 0.000000 8.342914 8.908788 8.716675 8.920049 4.426325 4.856839 2.089693 2.657972 6.248933 7.667030 4.647696 4.092616 4.854395 6.206003 4.071423 6.749343 4.624660 5.056883 7.261448 4.975499 9.514581 8.832144 8.266501 2.662412 5.012874 1.091137 5.692108 4.341695 3.035962 4.358923 5.696042 4.666517 6.064634 5.102901 5.105874 10.061225 10.274672 9.598365 8.619162 6.075664 0.000000 9.080462 8.983599 8.412300 8.994476 4.044156 3.868553 2.023232 3.732036 6.066218 8.201579 5.627749 5.054712 5.416310 6.587904 4.364288 6.809166 5.900775 5.612631 7.816936 4.825530 10.244769 9.515133 8.239260 3.228700 4.459298 1.086982 6.700806 5.555399 3.975690 5.867533 6.944251 5.866397 6.686027 5.344028 5.585957 10.932844 10.871892 10.175666 9.466112 5.464031 1.795110 0.000000 8.632522 8.958588 8.400692 8.591956 3.157786 3.995749 2.083391 2.700094 5.827730 8.287640 5.392695 5.251988 5.162255 6.398843 4.011335 6.620609 6.037484 6.170985 7.666214 4.501536 10.024139 9.536860 8.084409 2.648757 4.060714 1.090689 6.473217 5.018794 4.251519 5.733633 7.044523 6.260299 7.154521 5.963116 6.399992 10.637999 10.681641 10.336970 9.487093 5.008524 1.782261 1.793302 0.000000 C16H17F5N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.157,.5364,-1.5679;3.0553,-1.7748,.943;1.6985,-3.4379,1.2225;2.4121,-2.9497,-.7708;-3.5939,-1.9899,-1.0803;-3.361,-2.3463,1.086;-3.6618,.4861,.3703;-2.9852,1.1919,-1.6627;-.3544,-2.1716,.1403;2.6569,1.2458,.9321;-.2699,2.0905,-.5153;-.939,2.9149,.6154;-.2904,.5973,-.2882;.891,-.1265,-.0311;-1.5003,-.117,-.3109;.7934,-1.5075,.1781;-.8875,4.4028,.2498;-.3025,2.653,1.9845;2.2019,.5812,-.0432;-1.4759,-1.4977,-.0916;4.5641,1.267,-.6319;3.9097,1.9261,.6022;1.9997,-2.4195,.4043;-2.7872,.5944,-.6342;-2.7024,-2.391,-.1144;-4.9713,1.0455,.1321;.7596,2.4309,-.6305;-.787,2.3,-1.4543;-1.9935,2.6227,.6722;-1.3694,4.5951,-.7131;.1494,4.7496,.1844;-1.3921,5.0073,1.0084;.7628,2.8962,1.9766;-.3901,1.604,2.2784;-.7917,3.2574,2.7534;5.0935,1.9831,-1.2594;5.2406,.459,-.3498;4.5782,1.9003,1.4648;3.6679,2.978,.4036;-2.417,-3.4252,-.3104;-4.8954,2.1164,-.0623;-5.5346,.8536,1.0418;-5.4341,.5513,-.723; 0.2546050 0.1570134 0.1117142 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= 682 RedAO= T EigKep= 1.17D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.51D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.77225355380 -1777.77225355401 -0.000000000213 -1777.77225355 2 1.772291993114e+03 -9.791830652734e+03 3.439577081589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414561759 LenY= 1414059787 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. PT778.800S 2024-09-11T22:56:04.000 -88.87348 -24.72407 -24.71980 -24.71917 -24.70489 -24.69885 -19.19099 -19.13603 -14.35530 -14.33021 -10.44311 -10.35525 -10.33014 -10.26832 -10.26762 -10.26105 -10.24368 -10.24159 -10.23933 -10.23647 -10.22733 -10.22524 -10.19207 -10.19088 -10.16843 -10.16015 -7.95982 -5.92341 -5.91987 -5.91398 -1.32993 -1.27048 -1.24218 -1.23841 -1.21299 -1.13521 -1.04806 -1.00382 -0.97381 -0.87647 -0.85010 -0.81655 -0.80379 -0.77722 -0.76441 -0.74428 -0.72223 -0.72189 -0.69348 -0.67418 -0.64933 -0.63596 -0.61360 -0.60935 -0.60742 -0.59957 -0.58618 -0.57543 -0.56463 -0.56166 -0.55236 -0.54023 -0.51750 -0.50645 -0.50409 -0.49663 -0.49009 -0.48586 -0.48185 -0.47748 -0.46573 -0.45926 -0.45178 -0.44940 -0.44750 -0.44572 -0.43943 -0.43681 -0.42855 -0.42353 -0.42017 -0.41700 -0.41635 -0.41375 -0.41004 -0.39974 -0.39515 -0.38486 -0.38168 -0.36806 -0.36206 -0.35855 -0.34908 -0.34620 -0.33867 -0.33009 -0.32275 -0.30965 -0.30745 -0.29499 -0.28873 -0.25253 -0.08552 -0.07413 -0.03508 -0.01953 -0.01536 -0.00756 0.00065 0.01072 0.01570 0.01689 0.02090 0.02601 0.02876 0.03504 0.03697 0.04154 0.04353 0.04389 0.04870 0.05274 0.05641 0.06050 0.06281 0.07025 0.07687 0.07831 0.07994 0.08164 0.09096 0.09271 0.09529 0.09716 0.09828 0.10011 0.10488 0.10639 0.10975 0.11426 0.11624 0.11733 0.12157 0.12558 0.12892 0.13238 0.13878 0.13890 0.14264 0.14370 0.14628 0.14874 0.15115 0.15790 0.16069 0.16188 0.16238 0.17136 0.17185 0.17292 0.17528 0.17961 0.18135 0.18284 0.18653 0.18972 0.19128 0.19261 0.19382 0.20005 0.20379 0.20449 0.20856 0.21081 0.21257 0.21765 0.21990 0.22094 0.22737 0.23019 0.23159 0.23546 0.23710 0.23860 0.24317 0.24549 0.25104 0.25342 0.25651 0.26005 0.26259 0.26546 0.26629 0.26993 0.27303 0.27898 0.28182 0.28416 0.28647 0.28781 0.29391 0.29889 0.30014 0.30149 0.30554 0.31028 0.31675 0.31763 0.32513 0.32697 0.33142 0.33372 0.33614 0.34053 0.34550 0.34672 0.35017 0.35195 0.35447 0.35919 0.36224 0.36716 0.36797 0.37384 0.37710 0.38068 0.38682 0.39046 0.39319 0.39790 0.40078 0.40569 0.40815 0.41642 0.41972 0.42250 0.42856 0.43373 0.43487 0.44040 0.44479 0.44858 0.46071 0.46383 0.46479 0.47346 0.47926 0.48260 0.49020 0.49721 0.49790 0.50289 0.51059 0.51345 0.51997 0.52336 0.52799 0.53442 0.53662 0.54677 0.54929 0.55212 0.55483 0.56636 0.56767 0.57085 0.58247 0.59234 0.59373 0.60599 0.60729 0.61235 0.62124 0.62693 0.62996 0.63998 0.64552 0.64954 0.65271 0.66109 0.66536 0.66715 0.67081 0.67888 0.68139 0.68737 0.68917 0.69149 0.69602 0.69934 0.70424 0.70939 0.71321 0.72114 0.72749 0.72808 0.73142 0.74085 0.74526 0.75255 0.75774 0.76490 0.76764 0.76919 0.78568 0.78909 0.79349 0.79782 0.80192 0.81184 0.81496 0.83095 0.83802 0.84449 0.86437 0.87931 0.88372 0.88986 0.90233 0.90801 0.91595 0.92992 0.93460 0.93730 0.94458 0.96094 0.96663 0.97518 0.97912 0.99506 1.00233 1.00564 1.01692 1.02748 1.03559 1.04590 1.05725 1.06267 1.07213 1.07780 1.08216 1.08854 1.10293 1.11143 1.12133 1.12492 1.14184 1.15600 1.16991 1.17664 1.17845 1.18782 1.20800 1.21573 1.21857 1.22496 1.23410 1.25908 1.26621 1.27335 1.28317 1.31820 1.32117 1.33622 1.34355 1.34739 1.36029 1.36322 1.38291 1.38461 1.39055 1.40757 1.41167 1.42223 1.42716 1.43163 1.44457 1.44818 1.45539 1.46232 1.46427 1.47092 1.47180 1.48226 1.48749 1.49436 1.49806 1.50324 1.50731 1.51271 1.51520 1.52449 1.52787 1.53787 1.54221 1.54539 1.54945 1.55743 1.56344 1.56636 1.57236 1.57914 1.58240 1.58895 1.59589 1.59909 1.60451 1.61295 1.61445 1.61677 1.62311 1.62984 1.63268 1.64080 1.64672 1.65119 1.65626 1.65849 1.67655 1.68204 1.68521 1.68962 1.69962 1.70612 1.71433 1.72110 1.73391 1.74992 1.76085 1.76493 1.77450 1.77714 1.78223 1.78970 1.80455 1.80969 1.81682 1.82247 1.83361 1.83866 1.85633 1.86245 1.86767 1.87825 1.88919 1.90373 1.90528 1.92490 1.92991 1.93937 1.94460 1.95575 1.95950 1.97530 1.98251 2.00249 2.00941 2.02300 2.03694 2.04709 2.05473 2.06456 2.07210 2.08376 2.08777 2.08975 2.10318 2.11131 2.12217 2.13476 2.14400 2.14925 2.16203 2.17928 2.19328 2.19907 2.22085 2.22919 2.23272 2.24498 2.26291 2.27627 2.27928 2.32335 2.34223 2.35406 2.36567 2.38335 2.39927 2.42221 2.43272 2.44420 2.45596 2.46149 2.47457 2.48912 2.50281 2.50494 2.50768 2.51038 2.52037 2.53904 2.54272 2.54488 2.55621 2.56862 2.58042 2.59135 2.61068 2.61084 2.62205 2.62749 2.63545 2.64801 2.65572 2.65837 2.69346 2.70165 2.71828 2.72339 2.73994 2.75066 2.76587 2.77861 2.78384 2.79556 2.80239 2.81309 2.83071 2.83986 2.84845 2.86394 2.86615 2.87861 2.89705 2.89866 2.90992 2.92072 2.92614 2.94216 2.95670 2.97234 2.97881 2.98949 3.00009 3.01516 3.03436 3.04863 3.06125 3.06397 3.08459 3.09936 3.10761 3.12297 3.16877 3.17514 3.20509 3.22583 3.23672 3.24499 3.25608 3.26688 3.28324 3.32588 3.35561 3.38701 3.39424 3.47773 3.54975 3.57656 3.58233 3.60884 3.61884 3.62814 3.68839 3.71270 3.71570 3.74892 3.75692 3.76890 3.77088 3.77855 3.78131 3.78408 3.79015 3.79547 3.79765 3.82304 3.82836 3.84048 3.84191 3.84799 3.85053 3.86873 3.88910 3.89276 3.91124 3.92116 3.93837 3.97962 4.02484 4.03495 4.04190 4.05085 4.08300 4.11318 4.12593 4.12805 4.14666 4.16635 4.19424 4.20277 4.25086 4.29769 4.31705 4.33684 4.43002 4.48830 4.53185 4.68974 4.77227 4.91081 4.91360 4.93672 4.95184 5.09102 5.15219 5.22111 5.25819 5.41152 5.62070 5.86672 6.35127 6.37191 6.38339 6.38665 6.39220 6.39682 6.41435 6.42317 6.45520 6.46299 6.48286 6.57718 6.72666 6.76155 6.77223 8.02117 17.36070 17.47828 17.51159 23.51441 23.61157 23.68456 23.80422 23.82832 23.84170 23.86343 23.87466 23.87646 23.90870 23.92714 23.96407 23.99644 24.00071 24.03128 24.06967 35.61982 35.68299 49.90659 50.01496 66.76047 66.76572 66.77316 66.82923 66.83450 189.21188 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O N N 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 H H H H -0.071553 -0.037054 -0.063525 -0.043671 -0.075682 -0.090273 0.109322 -0.087925 0.164806 0.065342 -0.753832 0.286758 0.660652 0.794716 0.650423 -1.699872 -0.550921 -0.624302 -0.445411 -0.628672 -0.611170 -0.085561 1.292390 -0.986228 0.143655 -0.183275 0.173647 0.202437 0.162290 0.144853 0.132613 0.143183 0.168329 0.149819 0.140539 0.199505 0.222820 0.168186 0.161213 0.195623 0.165862 0.163924 0.176020 -0.00000 1.0093 4.0944 0.3067 4.2281 -138.5045 -157.7451 -168.4007 6.4088 -5.2638 4.4899 16.3789 -2.8617 -13.5173 6.4088 -5.2638 4.4899 8.0604 -47.3382 13.6157 -14.1505 48.5424 14.2053 4.1905 -25.3109 -2.7834 -17.4524 -5963.6895 -4090.0127 -995.1932 -7.6407 -53.0018 64.3841 8.1409 -3.1544 -21.6385 -1768.7744 -1367.7868 -869.7752 20.4876 4.4660 -4.0154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction thiazopyr CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.7722536 RMSD=1.461e-09 Dipole=0.5015913,-1.5595763,-0.2885638 Quadrupole=12.6260384,-3.5481501,-9.0778884,-4.27388,3.5461234,4.2449581 PG=C01 [X(C16H17F5N2O2S1)] 0 3.1630689542 -0.618167541 1.5628920049 0 2.9468879781 1.946271835 -0.6807108764 0 1.4896915607 3.5420205568 -0.8037746588 0 2.2061840914 2.8813762705 1.1381391442 0 -3.7291772046 1.5197516996 1.2166896109 0 -3.4903505611 2.1279699024 -0.8921675417 0 -3.6178513112 -0.7795631281 -0.4980443175 0 -2.9248696056 -1.6627161406 1.4586132539 0 -0.4919042216 2.0377908721 0.0903833656 0 2.7436142961 -1.0759011538 -1.0096588134 0 -0.1420471717 -2.2570966251 0.2756662132 0 -0.7413285744 -2.9912662148 -0.9521924854 0 -0.2555404772 -0.7520879683 0.2134902238 0 0.8802060479 0.0680843229 0.0618059315 0 -1.5091684406 -0.1217724561 0.2895297627 0 0.6967260118 1.4549998675 0.0035156785 0 -0.5991144201 -4.5043374247 -0.7511547699 0 -0.1044537714 -2.5399179056 -2.2709137441 0 2.233599291 -0.5532484763 0.0231271102 0 -1.5707609041 1.2735545346 0.2236947202 0 4.6268340534 -1.1511728891 0.5815432571 0 4.0330293353 -1.7089545064 -0.7306631476 0 1.84476139 2.4600091122 -0.0963268352 0 -2.7517963535 -0.9436042888 0.5062400344 0 -2.8523735506 2.0803955063 0.3191731069 0 -4.8918063662 -1.4425694479 -0.3497901692 0 0.9055193025 -2.5431591658 0.3740026068 0 -0.6572780669 -2.6013317456 1.1751828287 0 -1.8115056583 -2.7610388246 -0.9983387185 0 -1.0805617983 -4.831967941 0.1746884725 0 0.457074561 -4.7908185699 -0.7029491691 0 -1.0533812465 -5.0513667935 -1.5818167304 0 0.9740542487 -2.7154246727 -2.267770013 0 -0.2553850498 -1.4722969879 -2.449617146 0 -0.5432878458 -3.0847667327 -3.1113938819 0 5.1926878797 -1.8978498988 1.1373612583 0 5.2537558241 -0.2761778932 0.4037861304 0 4.7101972871 -1.545923965 -1.5713331601 0 3.8568561448 -2.7894477054 -0.6537851803 0 -2.6368298427 3.1022908283 0.6333357029 0 -4.7497062543 -2.5216552489 -0.2725734285 0 -5.4538614303 -1.1865960866 -1.2442744779 0 -5.3969567361 -1.0761249891 0.5447173414 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H17F5N2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1631,-.6182,1.5629;2.9469,1.9463,-.6807;1.4897,3.542,-.8038;2.2062,2.8814,1.1381;-3.7292,1.5198,1.2167;-3.4904,2.128,-.8922;-3.6179,-.7796,-.498;-2.9249,-1.6627,1.4586;-.4919,2.0378,.0904;2.7436,-1.0759,-1.0097;-.142,-2.2571,.2757;-.7413,-2.9913,-.9522;-.2555,-.7521,.2135;.8802,.0681,.0618;-1.5092,-.1218,.2895;.6967,1.455,.0035;-.5991,-4.5043,-.7512;-.1045,-2.5399,-2.2709;2.2336,-.5532,.0231;-1.5708,1.2736,.2237;4.6268,-1.1512,.5815;4.033,-1.709,-.7307;1.8448,2.46,-.0963;-2.7518,-.9436,.5062;-2.8524,2.0804,.3192;-4.8918,-1.4426,-.3498;.9055,-2.5432,.374;-.6573,-2.6013,1.1752;-1.8115,-2.761,-.9983;-1.0806,-4.832,.1747;.4571,-4.7908,-.7029;-1.0534,-5.0514,-1.5818;.9741,-2.7154,-2.2678;-.2554,-1.4723,-2.4496;-.5433,-3.0848,-3.1114;5.1927,-1.8979,1.1374;5.2538,-.2762,.4038;4.7102,-1.5459,-1.5713;3.8569,-2.7894,-.6538;-2.6368,3.1023,.6333;-4.7497,-2.5217,-.2726;-5.4539,-1.1866,-1.2443;-5.397,-1.0761,.5447; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 thiazopyr CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 19 19 16 16 14 14 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 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 2 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 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 708 A 682 A 682 1086 708 102 102 2802.2428261142 43 43 43 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 -0.0535016367 0.000000 3.414211 0.000000 5.070352 2.164481 0.000000 3.652787 2.175150 2.172750 0.000000 7.224515 6.953553 5.950499 6.090050 0.000000 7.605036 6.443273 5.177661 6.094282 2.207769 0.000000 7.089033 7.110509 6.697503 7.070994 2.870462 2.936893 0.000000 6.177779 7.216581 7.189995 6.861428 3.291434 4.496136 2.255813 0.000000 4.751971 3.525373 2.643662 3.014815 3.466535 3.156615 4.249150 4.635205 0.000000 2.646409 3.046811 4.789563 4.534524 7.320592 7.010058 6.388882 6.210349 4.623175 0.000000 3.907279 5.303252 6.120255 5.715064 5.293166 5.639484 3.855249 3.081680 4.313095 3.372584 0.000000 5.215512 6.168948 6.905311 6.895306 5.829286 5.810964 3.656811 3.513528 5.142042 3.977028 1.551058 0.000000 3.677732 4.282089 4.745527 4.485212 4.270107 4.470035 3.436884 3.083001 2.802579 3.255131 1.510562 2.570744 0.000000 2.817031 2.889653 3.631657 3.291097 4.968653 4.924932 4.611340 4.407419 2.400676 2.434960 2.548961 3.607935 1.409117 0.000000 4.868024 5.007456 4.859203 4.852101 2.912502 3.222240 2.345102 2.396972 2.395454 4.548012 2.535512 3.219541 1.405227 2.407699 0.000000 3.579459 2.402653 2.374061 2.366513 4.589619 4.334368 4.884712 4.995340 1.326662 3.409066 3.815399 4.769765 2.412911 1.400213 2.726534 0.000000 5.883124 7.361349 8.313228 8.123294 7.068193 7.236479 4.801123 4.285677 6.596903 4.795293 2.512641 1.532979 3.889468 4.874047 4.595443 6.145114 0.000000 5.391465 5.653789 6.456297 6.808166 6.463970 5.929116 4.311134 4.757478 5.165391 3.441744 2.562513 1.532433 3.064543 3.634943 3.791638 4.666293 2.532450 0.000000 1.799723 2.692911 4.243630 3.611184 6.424689 6.386728 5.878972 5.468212 3.761167 1.264883 2.934377 3.968044 2.504315 1.489706 3.776963 2.528918 4.922894 3.830923 0.000000 5.270788 4.656141 3.945631 4.205545 2.388601 2.379075 2.987771 3.461260 1.328819 5.065070 3.809123 4.501040 2.415189 2.736166 1.398236 2.285366 5.939568 4.787035 4.224996 0.000000 1.841127 3.742949 5.812644 4.736116 8.795463 8.877685 8.323367 7.619656 6.050802 2.466598 4.904983 5.878389 4.912465 3.974159 6.228600 4.751000 6.350617 5.696508 2.529212 6.664649 0.000000 2.684594 3.813513 5.834951 5.282132 8.629518 8.446853 7.710633 7.294342 5.931884 1.463279 4.329483 4.948524 4.494313 3.704884 5.854562 4.656237 5.410300 4.492398 2.267555 6.419394 1.544542 0.000000 3.737126 1.349116 1.340636 1.353545 5.803179 5.404353 6.363674 6.493388 2.381834 3.760954 5.131946 6.093995 3.850302 2.583927 4.250097 1.529051 7.409686 5.790297 3.040590 3.629860 4.608695 4.750911 0.000000 6.017313 6.498864 6.310879 6.293754 2.743745 3.454790 1.336244 1.205857 3.764142 5.702192 2.930737 3.218994 2.520650 3.796377 1.505488 4.230643 4.346712 4.155625 5.023937 2.527938 7.381933 6.938988 5.751175 0.000000 6.709294 5.886356 4.717085 5.186644 1.374279 1.369899 3.071346 3.913370 2.371914 6.560723 5.114841 5.638673 3.844174 4.248268 2.579655 3.617578 7.041412 5.967153 5.735054 1.517445 8.151713 7.929067 4.730732 3.031449 0.000000 8.319796 8.546279 8.110225 8.443454 3.546958 3.873887 1.443786 2.680975 5.627237 7.672648 4.859513 4.470774 4.721124 5.980603 3.687204 6.304953 5.287979 5.273863 7.190366 4.328459 9.568532 8.936930 7.789461 2.358261 4.125298 0.000000 3.196182 5.043272 6.225579 5.630383 6.220754 6.538066 4.932709 4.077185 4.797743 2.728728 1.090366 2.161412 2.140505 2.629962 3.420668 4.020713 2.715902 2.831190 2.417986 4.552127 3.978553 3.420161 5.112248 3.993998 5.958357 5.945095 0.000000 4.321841 6.092212 6.801950 6.185538 5.140196 5.887829 3.857917 2.470486 4.767137 4.320479 1.092287 2.164449 2.122722 3.275553 2.767366 4.433955 2.708429 3.490697 3.725460 4.093229 5.511552 5.140775 5.787410 2.753643 5.241161 4.647527 1.757159 0.000000 5.991510 6.700893 7.117887 7.248670 5.187387 5.170319 2.727531 2.912474 5.094647 4.856844 2.159662 1.095634 2.815216 4.046376 2.952243 5.006987 2.137775 2.140647 4.720234 4.222472 6.822017 5.944503 6.437488 2.539876 5.124327 3.412804 3.051724 2.466160 0.000000 6.139351 7.930737 8.814039 8.439586 6.960264 7.442177 4.828291 3.885111 6.895449 5.489539 2.742438 2.184748 4.162642 5.279002 4.731050 6.535596 1.093764 3.491024 5.414247 6.125365 6.803540 6.059842 7.861545 4.245271 7.137294 5.127249 3.036921 2.481108 2.489783 0.000000 5.465113 7.182482 8.397182 8.081557 7.812363 7.967911 5.721641 5.088705 6.939729 4.372979 2.781435 2.176392 4.202264 4.936884 5.162472 6.290213 1.095413 2.800068 4.651906 6.461223 5.681887 4.720816 7.407305 5.153644 7.694853 6.320286 2.532371 3.092412 3.058385 1.770951 0.000000 6.879019 8.110554 8.995492 8.997296 7.626999 7.612970 5.098958 4.922361 7.305318 5.527103 3.476883 2.176653 4.726889 5.713933 5.292502 6.921630 1.093434 2.771767 5.797685 6.597892 7.221945 6.145548 8.186982 4.911039 7.596853 5.410621 3.735455 3.709530 2.482096 1.770363 1.766853 0.000000 4.885104 5.304926 6.447076 6.666524 7.224857 6.729165 5.288202 5.495065 5.504814 2.720703 2.815105 2.179305 3.394591 3.630930 4.408311 4.756899 2.824038 1.092699 3.392590 5.347470 4.889608 3.568334 5.679649 4.971563 6.658357 6.301359 2.648270 3.811586 3.061516 3.829727 2.650131 3.168225 0.000000 5.339999 5.007015 5.558549 6.155143 5.870383 5.084543 3.949012 4.736736 4.339154 3.350314 2.838296 2.187622 2.758775 3.157465 3.301335 3.936171 3.492305 1.092945 3.626866 4.051729 5.755616 4.626155 5.040994 3.904955 5.199247 5.089849 3.235317 3.817776 2.487685 4.342267 3.817202 3.768238 1.757827 0.000000 6.455241 6.587936 7.305643 7.823873 7.076990 6.386139 4.647203 5.345945 6.041077 4.388229 3.509730 2.170280 4.071737 4.694252 4.612867 5.643561 2.754819 1.093546 4.893354 5.583322 6.641290 5.338859 6.748181 4.748617 6.616613 5.406744 3.813184 4.315257 2.485594 3.760281 3.116399 2.543092 1.774948 1.766606 0.000000 2.436805 4.808979 6.860931 5.635620 9.554369 9.783730 9.030544 8.127314 6.992855 3.359056 5.415808 6.385479 5.643536 4.859961 6.984851 5.721965 6.626103 6.331532 3.435939 7.525745 1.089335 2.206809 5.632187 8.026439 9.012152 10.203721 4.402153 5.892234 7.373265 6.992099 5.846541 7.506795 5.482720 6.536743 7.236167 0.000000 2.414841 3.381872 5.495910 4.449395 9.196698 9.160722 8.931523 8.362121 6.202039 2.989681 5.749360 6.719481 5.533087 4.400387 6.765651 4.891187 7.312135 6.402261 3.056635 7.000581 1.090983 2.197725 4.399781 8.033979 8.442152 10.240155 4.903800 6.398571 7.619607 7.805850 6.679446 8.156287 5.603836 6.318484 7.338282 1.780922 0.000000 3.616311 4.012219 6.070254 5.763012 9.401834 9.011534 8.431824 8.215136 6.531935 2.098535 5.240367 5.673754 5.336134 4.465535 6.646166 5.252965 6.133000 4.965713 3.108254 7.114915 2.190355 1.091724 5.141388 7.769199 8.597481 9.679944 4.387982 6.121032 6.658636 6.883282 5.419639 6.745893 3.976370 5.043195 5.686733 2.773747 2.410147 0.000000 3.179537 4.822427 6.761173 6.172030 8.922767 8.844166 7.741779 7.191909 6.539705 2.074173 4.139868 4.612275 4.670632 4.187840 6.066346 5.332336 4.775563 4.285948 2.844953 6.836445 2.191540 1.097457 5.649432 6.958957 8.347202 8.856951 3.134868 4.874210 5.678895 5.407065 3.945430 5.485249 3.304690 4.676583 5.048596 2.405743 3.063709 1.765343 0.000000 6.953036 5.851581 4.391677 4.874260 2.009466 2.001239 4.160675 4.844517 2.455334 7.007560 5.922407 6.575581 4.550060 4.680021 3.432842 3.771317 7.995617 6.832431 6.120164 2.156058 8.417568 8.336402 4.585803 4.049523 1.090609 5.167902 6.669827 6.061644 6.141837 8.098444 8.582487 8.596298 7.436445 6.008555 7.528984 9.303591 8.586506 8.969129 8.862123 0.000000 8.342914 8.908788 8.716675 8.920049 4.426325 4.856839 2.089693 2.657972 6.248933 7.667030 4.647696 4.092616 4.854395 6.206003 4.071423 6.749343 4.624660 5.056883 7.261448 4.975499 9.514581 8.832144 8.266501 2.662412 5.012874 1.091137 5.692108 4.341695 3.035962 4.358923 5.696042 4.666517 6.064634 5.102901 5.105874 10.061225 10.274672 9.598365 8.619162 6.075664 0.000000 9.080462 8.983599 8.412300 8.994476 4.044156 3.868553 2.023232 3.732036 6.066218 8.201579 5.627749 5.054712 5.416310 6.587904 4.364288 6.809166 5.900775 5.612631 7.816936 4.825530 10.244769 9.515133 8.239260 3.228700 4.459298 1.086982 6.700806 5.555399 3.975690 5.867533 6.944251 5.866397 6.686027 5.344028 5.585957 10.932844 10.871892 10.175666 9.466112 5.464031 1.795110 0.000000 8.632522 8.958588 8.400692 8.591956 3.157786 3.995749 2.083391 2.700094 5.827730 8.287640 5.392695 5.251988 5.162255 6.398843 4.011335 6.620609 6.037484 6.170985 7.666214 4.501536 10.024139 9.536860 8.084409 2.648757 4.060714 1.090689 6.473217 5.018794 4.251519 5.733633 7.044523 6.260299 7.154521 5.963116 6.399992 10.637999 10.681641 10.336970 9.487093 5.008524 1.782261 1.793302 0.000000 C16H17F5N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.157,.5364,-1.5679;3.0553,-1.7748,.943;1.6985,-3.4379,1.2225;2.4121,-2.9497,-.7708;-3.5939,-1.9899,-1.0803;-3.361,-2.3463,1.086;-3.6618,.4861,.3703;-2.9852,1.1919,-1.6627;-.3544,-2.1716,.1403;2.6569,1.2458,.9321;-.2699,2.0905,-.5153;-.939,2.9149,.6154;-.2904,.5973,-.2882;.891,-.1265,-.0311;-1.5003,-.117,-.3109;.7934,-1.5075,.1781;-.8875,4.4028,.2498;-.3025,2.653,1.9845;2.2019,.5812,-.0432;-1.4759,-1.4977,-.0916;4.5641,1.267,-.6319;3.9097,1.9261,.6022;1.9997,-2.4195,.4043;-2.7872,.5944,-.6342;-2.7024,-2.391,-.1144;-4.9713,1.0455,.1321;.7596,2.4309,-.6305;-.787,2.3,-1.4543;-1.9935,2.6227,.6722;-1.3694,4.5951,-.7131;.1494,4.7496,.1844;-1.3921,5.0073,1.0084;.7628,2.8962,1.9766;-.3901,1.604,2.2784;-.7917,3.2574,2.7534;5.0935,1.9831,-1.2594;5.2406,.459,-.3498;4.5782,1.9003,1.4648;3.6679,2.978,.4036;-2.417,-3.4252,-.3104;-4.8954,2.1164,-.0623;-5.5346,.8536,1.0418;-5.4341,.5513,-.723; 0.2546050 0.1570134 0.1117142 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= 682 RedAO= T EigKep= 1.17D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.51D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.77225355380 -1777.77225355393 -0.000000000133 -1777.77225355 2 1.772291993114e+03 -9.791830652734e+03 3.439577081588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414561759 LenY= 1414059787 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 3.8594 321.26 0.0043 0.000 102 103 0.70213 -1777.63042453 2 Singlet-A 4.1513 298.66 0.0086 0.000 102 104 0.70259 3 Singlet-A 4.5930 269.94 0.0033 0.000 98 103 -0.12733 99 103 0.25303 100 103 0.48640 101 103 0.40985 4 Singlet-A 4.7701 259.92 0.0081 0.000 99 103 -0.13937 100 103 -0.37884 101 103 0.53961 101 104 -0.10469 5 Singlet-A 4.8998 253.04 0.0016 0.000 97 104 -0.11791 98 104 -0.10392 99 104 0.23063 100 104 0.45760 101 104 0.42870 6 Singlet-A 5.0043 247.76 0.0100 0.000 98 103 0.10471 100 104 -0.17872 101 104 0.15055 102 105 0.45025 102 106 -0.40349 102 107 -0.15885 7 Singlet-A 5.0634 244.86 0.0026 0.000 98 103 0.30282 99 103 0.14997 99 104 0.12632 100 104 -0.35504 101 104 0.38812 102 105 -0.12556 102 106 0.21252 8 Singlet-A 5.1443 241.01 0.0128 0.000 97 103 0.19815 98 103 0.42016 98 104 -0.10721 99 104 0.35977 100 103 0.12238 101 104 -0.24286 102 106 -0.12883 9 Singlet-A 5.2176 237.63 0.0232 0.000 97 103 -0.33367 98 104 -0.17167 99 103 0.42021 99 104 0.20780 100 103 -0.17929 100 107 -0.13780 101 104 -0.19109 10 Singlet-A 5.2947 234.17 0.0279 0.000 101 104 -0.14281 101 105 0.14972 102 105 0.45559 102 106 0.41162 102 107 0.15491 PT28122.400S 2024-09-11T23:55:24.000 -88.87348 -24.72407 -24.71980 -24.71917 -24.70489 -24.69885 -19.19099 -19.13603 -14.35530 -14.33021 -10.44311 -10.35525 -10.33014 -10.26832 -10.26762 -10.26105 -10.24368 -10.24159 -10.23933 -10.23647 -10.22733 -10.22524 -10.19207 -10.19088 -10.16843 -10.16015 -7.95982 -5.92341 -5.91987 -5.91398 -1.32993 -1.27048 -1.24218 -1.23841 -1.21299 -1.13521 -1.04806 -1.00382 -0.97381 -0.87647 -0.85010 -0.81655 -0.80379 -0.77722 -0.76441 -0.74428 -0.72223 -0.72189 -0.69348 -0.67418 -0.64933 -0.63596 -0.61360 -0.60935 -0.60742 -0.59957 -0.58618 -0.57543 -0.56463 -0.56166 -0.55236 -0.54023 -0.51750 -0.50645 -0.50409 -0.49663 -0.49009 -0.48586 -0.48185 -0.47748 -0.46573 -0.45926 -0.45178 -0.44940 -0.44750 -0.44572 -0.43943 -0.43681 -0.42855 -0.42353 -0.42017 -0.41700 -0.41635 -0.41375 -0.41004 -0.39974 -0.39515 -0.38486 -0.38168 -0.36806 -0.36206 -0.35855 -0.34908 -0.34620 -0.33867 -0.33009 -0.32275 -0.30965 -0.30745 -0.29499 -0.28873 -0.25253 -0.08552 -0.07413 -0.03508 -0.01953 -0.01536 -0.00756 0.00065 0.01072 0.01570 0.01689 0.02090 0.02601 0.02876 0.03504 0.03697 0.04154 0.04353 0.04389 0.04870 0.05274 0.05641 0.06050 0.06281 0.07025 0.07687 0.07831 0.07994 0.08164 0.09096 0.09271 0.09529 0.09716 0.09828 0.10011 0.10488 0.10639 0.10975 0.11426 0.11624 0.11733 0.12157 0.12558 0.12892 0.13238 0.13878 0.13890 0.14264 0.14370 0.14628 0.14874 0.15115 0.15790 0.16069 0.16188 0.16238 0.17136 0.17185 0.17292 0.17528 0.17961 0.18135 0.18284 0.18653 0.18972 0.19128 0.19261 0.19382 0.20005 0.20379 0.20449 0.20856 0.21081 0.21257 0.21765 0.21990 0.22094 0.22737 0.23019 0.23159 0.23546 0.23710 0.23860 0.24317 0.24549 0.25104 0.25342 0.25651 0.26005 0.26259 0.26546 0.26629 0.26993 0.27303 0.27898 0.28182 0.28416 0.28647 0.28781 0.29391 0.29889 0.30014 0.30149 0.30554 0.31028 0.31675 0.31763 0.32513 0.32697 0.33142 0.33372 0.33614 0.34053 0.34550 0.34672 0.35017 0.35195 0.35447 0.35919 0.36224 0.36716 0.36797 0.37384 0.37710 0.38068 0.38682 0.39046 0.39319 0.39790 0.40078 0.40569 0.40815 0.41642 0.41972 0.42250 0.42856 0.43373 0.43487 0.44040 0.44479 0.44858 0.46071 0.46383 0.46479 0.47346 0.47926 0.48260 0.49020 0.49721 0.49790 0.50289 0.51059 0.51345 0.51997 0.52336 0.52799 0.53442 0.53662 0.54677 0.54929 0.55212 0.55483 0.56636 0.56767 0.57085 0.58247 0.59234 0.59373 0.60599 0.60729 0.61235 0.62124 0.62693 0.62996 0.63998 0.64552 0.64954 0.65271 0.66109 0.66536 0.66715 0.67081 0.67888 0.68139 0.68737 0.68917 0.69149 0.69602 0.69934 0.70424 0.70939 0.71321 0.72114 0.72749 0.72808 0.73142 0.74085 0.74526 0.75255 0.75774 0.76490 0.76764 0.76919 0.78568 0.78909 0.79349 0.79782 0.80192 0.81184 0.81496 0.83095 0.83802 0.84449 0.86437 0.87931 0.88372 0.88986 0.90233 0.90801 0.91595 0.92992 0.93460 0.93730 0.94458 0.96094 0.96663 0.97518 0.97912 0.99506 1.00233 1.00564 1.01692 1.02748 1.03559 1.04590 1.05725 1.06267 1.07213 1.07780 1.08216 1.08854 1.10293 1.11143 1.12133 1.12492 1.14184 1.15600 1.16991 1.17664 1.17845 1.18782 1.20800 1.21573 1.21857 1.22496 1.23410 1.25908 1.26621 1.27335 1.28317 1.31820 1.32117 1.33622 1.34355 1.34739 1.36029 1.36322 1.38291 1.38461 1.39055 1.40757 1.41167 1.42223 1.42716 1.43163 1.44457 1.44818 1.45539 1.46232 1.46427 1.47092 1.47180 1.48226 1.48749 1.49436 1.49806 1.50324 1.50731 1.51271 1.51520 1.52449 1.52787 1.53787 1.54221 1.54539 1.54945 1.55743 1.56344 1.56636 1.57236 1.57914 1.58240 1.58895 1.59589 1.59909 1.60451 1.61295 1.61445 1.61677 1.62311 1.62984 1.63268 1.64080 1.64672 1.65119 1.65626 1.65849 1.67655 1.68204 1.68521 1.68962 1.69962 1.70612 1.71433 1.72110 1.73391 1.74992 1.76085 1.76493 1.77450 1.77714 1.78223 1.78970 1.80455 1.80969 1.81682 1.82247 1.83361 1.83866 1.85633 1.86245 1.86767 1.87825 1.88919 1.90373 1.90528 1.92490 1.92991 1.93937 1.94460 1.95575 1.95950 1.97530 1.98251 2.00249 2.00941 2.02300 2.03694 2.04709 2.05473 2.06456 2.07210 2.08376 2.08777 2.08975 2.10318 2.11131 2.12217 2.13476 2.14400 2.14925 2.16203 2.17928 2.19328 2.19907 2.22085 2.22919 2.23272 2.24498 2.26291 2.27627 2.27928 2.32335 2.34223 2.35406 2.36567 2.38335 2.39927 2.42221 2.43272 2.44420 2.45596 2.46149 2.47457 2.48912 2.50281 2.50494 2.50768 2.51038 2.52037 2.53904 2.54272 2.54488 2.55621 2.56862 2.58042 2.59135 2.61068 2.61084 2.62205 2.62749 2.63545 2.64801 2.65572 2.65837 2.69346 2.70165 2.71828 2.72339 2.73994 2.75066 2.76587 2.77861 2.78384 2.79556 2.80239 2.81309 2.83071 2.83986 2.84845 2.86394 2.86615 2.87861 2.89705 2.89866 2.90992 2.92072 2.92614 2.94216 2.95670 2.97234 2.97881 2.98949 3.00009 3.01516 3.03436 3.04863 3.06125 3.06397 3.08459 3.09936 3.10761 3.12297 3.16877 3.17514 3.20509 3.22583 3.23672 3.24499 3.25608 3.26688 3.28324 3.32588 3.35561 3.38701 3.39424 3.47773 3.54975 3.57656 3.58233 3.60884 3.61884 3.62814 3.68839 3.71270 3.71570 3.74892 3.75692 3.76890 3.77088 3.77855 3.78131 3.78408 3.79015 3.79547 3.79765 3.82304 3.82836 3.84048 3.84191 3.84799 3.85053 3.86873 3.88910 3.89276 3.91124 3.92116 3.93837 3.97962 4.02484 4.03495 4.04190 4.05085 4.08300 4.11318 4.12593 4.12805 4.14666 4.16635 4.19424 4.20277 4.25086 4.29769 4.31705 4.33684 4.43002 4.48830 4.53185 4.68974 4.77227 4.91081 4.91360 4.93672 4.95184 5.09102 5.15219 5.22111 5.25819 5.41152 5.62070 5.86672 6.35127 6.37191 6.38339 6.38665 6.39220 6.39682 6.41435 6.42317 6.45520 6.46299 6.48286 6.57718 6.72666 6.76155 6.77223 8.02117 17.36070 17.47828 17.51159 23.51441 23.61157 23.68456 23.80422 23.82832 23.84170 23.86343 23.87466 23.87646 23.90870 23.92714 23.96407 23.99644 24.00071 24.03128 24.06967 35.61982 35.68299 49.90659 50.01496 66.76047 66.76572 66.77316 66.82923 66.83450 189.21188 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O N N 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 H H H H -0.071553 -0.037054 -0.063525 -0.043671 -0.075682 -0.090273 0.109322 -0.087925 0.164806 0.065342 -0.753832 0.286758 0.660652 0.794716 0.650423 -1.699872 -0.550921 -0.624302 -0.445411 -0.628672 -0.611170 -0.085561 1.292390 -0.986228 0.143655 -0.183275 0.173647 0.202437 0.162290 0.144853 0.132613 0.143183 0.168329 0.149819 0.140539 0.199505 0.222820 0.168186 0.161213 0.195623 0.165862 0.163924 0.176020 -0.00000 1.0093 4.0944 0.3067 4.2281 -138.5045 -157.7451 -168.4007 6.4088 -5.2638 4.4899 16.3789 -2.8617 -13.5173 6.4088 -5.2638 4.4899 8.0604 -47.3382 13.6157 -14.1505 48.5424 14.2053 4.1905 -25.3109 -2.7834 -17.4524 -5963.6895 -4090.0127 -995.1932 -7.6407 -53.0018 64.3841 8.1409 -3.1544 -21.6385 -1768.7744 -1367.7868 -869.7752 20.4876 4.4660 -4.0154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum thiazopyr CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.7722536 RMSD=1.408e-09 PG=C01 [X(C16H17F5N2O2S1)] 0 3.1630689542 -0.618167541 1.5628920049 0 2.9468879781 1.946271835 -0.6807108764 0 1.4896915607 3.5420205568 -0.8037746588 0 2.2061840914 2.8813762705 1.1381391442 0 -3.7291772046 1.5197516996 1.2166896109 0 -3.4903505611 2.1279699024 -0.8921675417 0 -3.6178513112 -0.7795631281 -0.4980443175 0 -2.9248696056 -1.6627161406 1.4586132539 0 -0.4919042216 2.0377908721 0.0903833656 0 2.7436142961 -1.0759011538 -1.0096588134 0 -0.1420471717 -2.2570966251 0.2756662132 0 -0.7413285744 -2.9912662148 -0.9521924854 0 -0.2555404772 -0.7520879683 0.2134902238 0 0.8802060479 0.0680843229 0.0618059315 0 -1.5091684406 -0.1217724561 0.2895297627 0 0.6967260118 1.4549998675 0.0035156785 0 -0.5991144201 -4.5043374247 -0.7511547699 0 -0.1044537714 -2.5399179056 -2.2709137441 0 2.233599291 -0.5532484763 0.0231271102 0 -1.5707609041 1.2735545346 0.2236947202 0 4.6268340534 -1.1511728891 0.5815432571 0 4.0330293353 -1.7089545064 -0.7306631476 0 1.84476139 2.4600091122 -0.0963268352 0 -2.7517963535 -0.9436042888 0.5062400344 0 -2.8523735506 2.0803955063 0.3191731069 0 -4.8918063662 -1.4425694479 -0.3497901692 0 0.9055193025 -2.5431591658 0.3740026068 0 -0.6572780669 -2.6013317456 1.1751828287 0 -1.8115056583 -2.7610388246 -0.9983387185 0 -1.0805617983 -4.831967941 0.1746884725 0 0.457074561 -4.7908185699 -0.7029491691 0 -1.0533812465 -5.0513667935 -1.5818167304 0 0.9740542487 -2.7154246727 -2.267770013 0 -0.2553850498 -1.4722969879 -2.449617146 0 -0.5432878458 -3.0847667327 -3.1113938819 0 5.1926878797 -1.8978498988 1.1373612583 0 5.2537558241 -0.2761778932 0.4037861304 0 4.7101972871 -1.545923965 -1.5713331601 0 3.8568561448 -2.7894477054 -0.6537851803 0 -2.6368298427 3.1022908283 0.6333357029 0 -4.7497062543 -2.5216552489 -0.2725734285 0 -5.4538614303 -1.1865960866 -1.2442744779 0 -5.3969567361 -1.0761249891 0.5447173414 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H17F5N2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1631,-.6182,1.5629;2.9469,1.9463,-.6807;1.4897,3.542,-.8038;2.2062,2.8814,1.1381;-3.7292,1.5198,1.2167;-3.4904,2.128,-.8922;-3.6179,-.7796,-.498;-2.9249,-1.6627,1.4586;-.4919,2.0378,.0904;2.7436,-1.0759,-1.0097;-.142,-2.2571,.2757;-.7413,-2.9913,-.9522;-.2555,-.7521,.2135;.8802,.0681,.0618;-1.5092,-.1218,.2895;.6967,1.455,.0035;-.5991,-4.5043,-.7512;-.1045,-2.5399,-2.2709;2.2336,-.5532,.0231;-1.5708,1.2736,.2237;4.6268,-1.1512,.5815;4.033,-1.709,-.7307;1.8448,2.46,-.0963;-2.7518,-.9436,.5062;-2.8524,2.0804,.3192;-4.8918,-1.4426,-.3498;.9055,-2.5432,.374;-.6573,-2.6013,1.1752;-1.8115,-2.761,-.9983;-1.0806,-4.832,.1747;.4571,-4.7908,-.7029;-1.0534,-5.0514,-1.5818;.9741,-2.7154,-2.2678;-.2554,-1.4723,-2.4496;-.5433,-3.0848,-3.1114;5.1927,-1.8979,1.1374;5.2538,-.2762,.4038;4.7102,-1.5459,-1.5713;3.8569,-2.7894,-.6538;-2.6368,3.1023,.6333;-4.7497,-2.5217,-.2726;-5.4539,-1.1866,-1.2443;-5.397,-1.0761,.5447; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thiazopyr CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 19 19 19 19 19 16 16 14 14 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 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 0 2 2 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 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1331 A 1175 A 1175 1709 1331 102 102 2802.2428261142 43 43 43 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 -0.0535016367 0.000000 3.414211 0.000000 5.070352 2.164481 0.000000 3.652787 2.175150 2.172750 0.000000 7.224515 6.953553 5.950499 6.090050 0.000000 7.605036 6.443273 5.177661 6.094282 2.207769 0.000000 7.089033 7.110509 6.697503 7.070994 2.870462 2.936893 0.000000 6.177779 7.216581 7.189995 6.861428 3.291434 4.496136 2.255813 0.000000 4.751971 3.525373 2.643662 3.014815 3.466535 3.156615 4.249150 4.635205 0.000000 2.646409 3.046811 4.789563 4.534524 7.320592 7.010058 6.388882 6.210349 4.623175 0.000000 3.907279 5.303252 6.120255 5.715064 5.293166 5.639484 3.855249 3.081680 4.313095 3.372584 0.000000 5.215512 6.168948 6.905311 6.895306 5.829286 5.810964 3.656811 3.513528 5.142042 3.977028 1.551058 0.000000 3.677732 4.282089 4.745527 4.485212 4.270107 4.470035 3.436884 3.083001 2.802579 3.255131 1.510562 2.570744 0.000000 2.817031 2.889653 3.631657 3.291097 4.968653 4.924932 4.611340 4.407419 2.400676 2.434960 2.548961 3.607935 1.409117 0.000000 4.868024 5.007456 4.859203 4.852101 2.912502 3.222240 2.345102 2.396972 2.395454 4.548012 2.535512 3.219541 1.405227 2.407699 0.000000 3.579459 2.402653 2.374061 2.366513 4.589619 4.334368 4.884712 4.995340 1.326662 3.409066 3.815399 4.769765 2.412911 1.400213 2.726534 0.000000 5.883124 7.361349 8.313228 8.123294 7.068193 7.236479 4.801123 4.285677 6.596903 4.795293 2.512641 1.532979 3.889468 4.874047 4.595443 6.145114 0.000000 5.391465 5.653789 6.456297 6.808166 6.463970 5.929116 4.311134 4.757478 5.165391 3.441744 2.562513 1.532433 3.064543 3.634943 3.791638 4.666293 2.532450 0.000000 1.799723 2.692911 4.243630 3.611184 6.424689 6.386728 5.878972 5.468212 3.761167 1.264883 2.934377 3.968044 2.504315 1.489706 3.776963 2.528918 4.922894 3.830923 0.000000 5.270788 4.656141 3.945631 4.205545 2.388601 2.379075 2.987771 3.461260 1.328819 5.065070 3.809123 4.501040 2.415189 2.736166 1.398236 2.285366 5.939568 4.787035 4.224996 0.000000 1.841127 3.742949 5.812644 4.736116 8.795463 8.877685 8.323367 7.619656 6.050802 2.466598 4.904983 5.878389 4.912465 3.974159 6.228600 4.751000 6.350617 5.696508 2.529212 6.664649 0.000000 2.684594 3.813513 5.834951 5.282132 8.629518 8.446853 7.710633 7.294342 5.931884 1.463279 4.329483 4.948524 4.494313 3.704884 5.854562 4.656237 5.410300 4.492398 2.267555 6.419394 1.544542 0.000000 3.737126 1.349116 1.340636 1.353545 5.803179 5.404353 6.363674 6.493388 2.381834 3.760954 5.131946 6.093995 3.850302 2.583927 4.250097 1.529051 7.409686 5.790297 3.040590 3.629860 4.608695 4.750911 0.000000 6.017313 6.498864 6.310879 6.293754 2.743745 3.454790 1.336244 1.205857 3.764142 5.702192 2.930737 3.218994 2.520650 3.796377 1.505488 4.230643 4.346712 4.155625 5.023937 2.527938 7.381933 6.938988 5.751175 0.000000 6.709294 5.886356 4.717085 5.186644 1.374279 1.369899 3.071346 3.913370 2.371914 6.560723 5.114841 5.638673 3.844174 4.248268 2.579655 3.617578 7.041412 5.967153 5.735054 1.517445 8.151713 7.929067 4.730732 3.031449 0.000000 8.319796 8.546279 8.110225 8.443454 3.546958 3.873887 1.443786 2.680975 5.627237 7.672648 4.859513 4.470774 4.721124 5.980603 3.687204 6.304953 5.287979 5.273863 7.190366 4.328459 9.568532 8.936930 7.789461 2.358261 4.125298 0.000000 3.196182 5.043272 6.225579 5.630383 6.220754 6.538066 4.932709 4.077185 4.797743 2.728728 1.090366 2.161412 2.140505 2.629962 3.420668 4.020713 2.715902 2.831190 2.417986 4.552127 3.978553 3.420161 5.112248 3.993998 5.958357 5.945095 0.000000 4.321841 6.092212 6.801950 6.185538 5.140196 5.887829 3.857917 2.470486 4.767137 4.320479 1.092287 2.164449 2.122722 3.275553 2.767366 4.433955 2.708429 3.490697 3.725460 4.093229 5.511552 5.140775 5.787410 2.753643 5.241161 4.647527 1.757159 0.000000 5.991510 6.700893 7.117887 7.248670 5.187387 5.170319 2.727531 2.912474 5.094647 4.856844 2.159662 1.095634 2.815216 4.046376 2.952243 5.006987 2.137775 2.140647 4.720234 4.222472 6.822017 5.944503 6.437488 2.539876 5.124327 3.412804 3.051724 2.466160 0.000000 6.139351 7.930737 8.814039 8.439586 6.960264 7.442177 4.828291 3.885111 6.895449 5.489539 2.742438 2.184748 4.162642 5.279002 4.731050 6.535596 1.093764 3.491024 5.414247 6.125365 6.803540 6.059842 7.861545 4.245271 7.137294 5.127249 3.036921 2.481108 2.489783 0.000000 5.465113 7.182482 8.397182 8.081557 7.812363 7.967911 5.721641 5.088705 6.939729 4.372979 2.781435 2.176392 4.202264 4.936884 5.162472 6.290213 1.095413 2.800068 4.651906 6.461223 5.681887 4.720816 7.407305 5.153644 7.694853 6.320286 2.532371 3.092412 3.058385 1.770951 0.000000 6.879019 8.110554 8.995492 8.997296 7.626999 7.612970 5.098958 4.922361 7.305318 5.527103 3.476883 2.176653 4.726889 5.713933 5.292502 6.921630 1.093434 2.771767 5.797685 6.597892 7.221945 6.145548 8.186982 4.911039 7.596853 5.410621 3.735455 3.709530 2.482096 1.770363 1.766853 0.000000 4.885104 5.304926 6.447076 6.666524 7.224857 6.729165 5.288202 5.495065 5.504814 2.720703 2.815105 2.179305 3.394591 3.630930 4.408311 4.756899 2.824038 1.092699 3.392590 5.347470 4.889608 3.568334 5.679649 4.971563 6.658357 6.301359 2.648270 3.811586 3.061516 3.829727 2.650131 3.168225 0.000000 5.339999 5.007015 5.558549 6.155143 5.870383 5.084543 3.949012 4.736736 4.339154 3.350314 2.838296 2.187622 2.758775 3.157465 3.301335 3.936171 3.492305 1.092945 3.626866 4.051729 5.755616 4.626155 5.040994 3.904955 5.199247 5.089849 3.235317 3.817776 2.487685 4.342267 3.817202 3.768238 1.757827 0.000000 6.455241 6.587936 7.305643 7.823873 7.076990 6.386139 4.647203 5.345945 6.041077 4.388229 3.509730 2.170280 4.071737 4.694252 4.612867 5.643561 2.754819 1.093546 4.893354 5.583322 6.641290 5.338859 6.748181 4.748617 6.616613 5.406744 3.813184 4.315257 2.485594 3.760281 3.116399 2.543092 1.774948 1.766606 0.000000 2.436805 4.808979 6.860931 5.635620 9.554369 9.783730 9.030544 8.127314 6.992855 3.359056 5.415808 6.385479 5.643536 4.859961 6.984851 5.721965 6.626103 6.331532 3.435939 7.525745 1.089335 2.206809 5.632187 8.026439 9.012152 10.203721 4.402153 5.892234 7.373265 6.992099 5.846541 7.506795 5.482720 6.536743 7.236167 0.000000 2.414841 3.381872 5.495910 4.449395 9.196698 9.160722 8.931523 8.362121 6.202039 2.989681 5.749360 6.719481 5.533087 4.400387 6.765651 4.891187 7.312135 6.402261 3.056635 7.000581 1.090983 2.197725 4.399781 8.033979 8.442152 10.240155 4.903800 6.398571 7.619607 7.805850 6.679446 8.156287 5.603836 6.318484 7.338282 1.780922 0.000000 3.616311 4.012219 6.070254 5.763012 9.401834 9.011534 8.431824 8.215136 6.531935 2.098535 5.240367 5.673754 5.336134 4.465535 6.646166 5.252965 6.133000 4.965713 3.108254 7.114915 2.190355 1.091724 5.141388 7.769199 8.597481 9.679944 4.387982 6.121032 6.658636 6.883282 5.419639 6.745893 3.976370 5.043195 5.686733 2.773747 2.410147 0.000000 3.179537 4.822427 6.761173 6.172030 8.922767 8.844166 7.741779 7.191909 6.539705 2.074173 4.139868 4.612275 4.670632 4.187840 6.066346 5.332336 4.775563 4.285948 2.844953 6.836445 2.191540 1.097457 5.649432 6.958957 8.347202 8.856951 3.134868 4.874210 5.678895 5.407065 3.945430 5.485249 3.304690 4.676583 5.048596 2.405743 3.063709 1.765343 0.000000 6.953036 5.851581 4.391677 4.874260 2.009466 2.001239 4.160675 4.844517 2.455334 7.007560 5.922407 6.575581 4.550060 4.680021 3.432842 3.771317 7.995617 6.832431 6.120164 2.156058 8.417568 8.336402 4.585803 4.049523 1.090609 5.167902 6.669827 6.061644 6.141837 8.098444 8.582487 8.596298 7.436445 6.008555 7.528984 9.303591 8.586506 8.969129 8.862123 0.000000 8.342914 8.908788 8.716675 8.920049 4.426325 4.856839 2.089693 2.657972 6.248933 7.667030 4.647696 4.092616 4.854395 6.206003 4.071423 6.749343 4.624660 5.056883 7.261448 4.975499 9.514581 8.832144 8.266501 2.662412 5.012874 1.091137 5.692108 4.341695 3.035962 4.358923 5.696042 4.666517 6.064634 5.102901 5.105874 10.061225 10.274672 9.598365 8.619162 6.075664 0.000000 9.080462 8.983599 8.412300 8.994476 4.044156 3.868553 2.023232 3.732036 6.066218 8.201579 5.627749 5.054712 5.416310 6.587904 4.364288 6.809166 5.900775 5.612631 7.816936 4.825530 10.244769 9.515133 8.239260 3.228700 4.459298 1.086982 6.700806 5.555399 3.975690 5.867533 6.944251 5.866397 6.686027 5.344028 5.585957 10.932844 10.871892 10.175666 9.466112 5.464031 1.795110 0.000000 8.632522 8.958588 8.400692 8.591956 3.157786 3.995749 2.083391 2.700094 5.827730 8.287640 5.392695 5.251988 5.162255 6.398843 4.011335 6.620609 6.037484 6.170985 7.666214 4.501536 10.024139 9.536860 8.084409 2.648757 4.060714 1.090689 6.473217 5.018794 4.251519 5.733633 7.044523 6.260299 7.154521 5.963116 6.399992 10.637999 10.681641 10.336970 9.487093 5.008524 1.782261 1.793302 0.000000 C16H17F5N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.157,.5364,-1.5679;3.0553,-1.7748,.943;1.6985,-3.4379,1.2225;2.4121,-2.9497,-.7708;-3.5939,-1.9899,-1.0803;-3.361,-2.3463,1.086;-3.6618,.4861,.3703;-2.9852,1.1919,-1.6627;-.3544,-2.1716,.1403;2.6569,1.2458,.9321;-.2699,2.0905,-.5153;-.939,2.9149,.6154;-.2904,.5973,-.2882;.891,-.1265,-.0311;-1.5003,-.117,-.3109;.7934,-1.5075,.1781;-.8875,4.4028,.2498;-.3025,2.653,1.9845;2.2019,.5812,-.0432;-1.4759,-1.4977,-.0916;4.5641,1.267,-.6319;3.9097,1.9261,.6022;1.9997,-2.4195,.4043;-2.7872,.5944,-.6342;-2.7024,-2.391,-.1144;-4.9713,1.0455,.1321;.7596,2.4309,-.6305;-.787,2.3,-1.4543;-1.9935,2.6227,.6722;-1.3694,4.5951,-.7131;.1494,4.7496,.1844;-1.3921,5.0073,1.0084;.7628,2.8962,1.9766;-.3901,1.604,2.2784;-.7917,3.2574,2.7534;5.0935,1.9831,-1.2594;5.2406,.459,-.3498;4.5782,1.9003,1.4648;3.6679,2.978,.4036;-2.417,-3.4252,-.3104;-4.8954,2.1164,-.0623;-5.5346,.8536,1.0418;-5.4341,.5513,-.723; 0.2546050 0.1570134 0.1117142 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= 1175 RedAO= T EigKep= 1.31D-06 NBF= 1175 NBsUse= 1169 1.00D-06 EigRej= 7.12D-07 NBFU= 1169 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= 1320 1320 1320 1320 1320 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.77641197226 -1777.86849437022 -0.092082397958 -1777.86824457231 0.000249797910 -1777.86935489510 -0.001110322793 -1777.86941350013 -0.000058605023 -1777.86942512908 -0.000011628957 -1777.86942774874 -0.000002619656 -1777.86942781672 -0.000000067987 -1777.86942784493 -0.000000028211 -1777.86942784621 -0.000000001275 -1777.86942784651 -0.000000000298 -1777.86942784644 0.000000000073 -1777.86942785 12 1.771821970213e+03 -9.792060731191e+03 3.440180008653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412011855 LenY= 1410238963 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. PT28528.600S 2024-09-12T00:55:23.000 -88.87224 -24.72177 -24.71774 -24.71721 -24.70381 -24.69834 -19.19003 -19.13331 -14.35209 -14.32808 -10.43774 -10.35133 -10.32594 -10.26560 -10.26340 -10.25708 -10.24053 -10.23807 -10.23669 -10.23296 -10.22467 -10.22263 -10.19042 -10.18846 -10.16668 -10.15873 -7.95751 -5.92084 -5.91750 -5.91242 -1.32376 -1.26631 -1.23740 -1.23386 -1.20985 -1.13058 -1.04349 -0.99889 -0.96955 -0.87289 -0.84600 -0.81458 -0.80037 -0.77377 -0.76130 -0.74100 -0.71955 -0.71885 -0.69258 -0.67051 -0.64618 -0.63337 -0.61046 -0.60601 -0.60393 -0.59638 -0.58368 -0.57272 -0.56251 -0.55920 -0.54936 -0.53712 -0.51489 -0.50458 -0.50208 -0.49466 -0.48806 -0.48376 -0.47980 -0.47585 -0.46373 -0.45717 -0.45002 -0.44812 -0.44629 -0.44404 -0.43758 -0.43521 -0.42732 -0.42247 -0.41871 -0.41528 -0.41424 -0.41216 -0.40788 -0.39780 -0.39425 -0.38362 -0.38053 -0.36622 -0.36024 -0.35720 -0.34755 -0.34521 -0.33759 -0.32898 -0.32070 -0.30758 -0.30513 -0.29294 -0.28739 -0.25194 -0.08337 -0.07213 -0.03506 -0.02138 -0.01327 -0.00817 0.00017 0.00983 0.01463 0.01606 0.02007 0.02526 0.02801 0.03392 0.03587 0.04069 0.04282 0.04293 0.04783 0.05154 0.05551 0.05909 0.06177 0.06949 0.07600 0.07765 0.07840 0.08010 0.08960 0.09170 0.09386 0.09562 0.09709 0.09874 0.10288 0.10464 0.10889 0.11288 0.11432 0.11558 0.12079 0.12394 0.12648 0.13173 0.13625 0.13682 0.13984 0.14124 0.14291 0.14643 0.14924 0.15497 0.15792 0.15866 0.15954 0.16635 0.16901 0.16976 0.17234 0.17568 0.17674 0.18071 0.18218 0.18672 0.18825 0.18845 0.18956 0.19702 0.19884 0.20001 0.20623 0.20758 0.20994 0.21261 0.21412 0.21758 0.21994 0.22341 0.22584 0.23070 0.23163 0.23408 0.23522 0.23886 0.24202 0.24698 0.24858 0.25134 0.25357 0.25441 0.25703 0.25799 0.26433 0.26678 0.26971 0.27228 0.27262 0.27622 0.27901 0.28211 0.28285 0.28877 0.29325 0.29740 0.30054 0.30118 0.30557 0.30970 0.31227 0.31359 0.31653 0.32169 0.32347 0.32647 0.33073 0.33107 0.33555 0.33729 0.34119 0.34235 0.34501 0.34898 0.35368 0.35667 0.35951 0.36289 0.36536 0.37064 0.37241 0.37545 0.37662 0.38204 0.38400 0.38829 0.39120 0.39653 0.39799 0.40136 0.40517 0.40950 0.41039 0.41327 0.41914 0.42233 0.42520 0.42720 0.43454 0.43738 0.44287 0.44366 0.44755 0.45130 0.45642 0.45888 0.45946 0.46432 0.46947 0.47060 0.47603 0.48015 0.48332 0.48599 0.48833 0.49517 0.49783 0.49971 0.50098 0.50484 0.51215 0.51284 0.51567 0.52274 0.52758 0.53183 0.53854 0.54024 0.54345 0.54586 0.55263 0.55575 0.55798 0.56104 0.56802 0.56959 0.57234 0.57592 0.58200 0.58425 0.59230 0.59352 0.59535 0.60376 0.60444 0.60704 0.61510 0.61541 0.61867 0.62077 0.62491 0.63122 0.63783 0.63969 0.64371 0.64537 0.64863 0.65307 0.65483 0.66207 0.66513 0.66852 0.66892 0.67213 0.67542 0.67768 0.68085 0.68554 0.69238 0.69424 0.69938 0.70553 0.70860 0.71327 0.71359 0.72027 0.72412 0.72752 0.73055 0.73324 0.73704 0.74001 0.74891 0.75429 0.75922 0.76342 0.76838 0.77303 0.77647 0.78021 0.78472 0.78540 0.79402 0.79857 0.80392 0.80691 0.80827 0.81227 0.82084 0.82251 0.82581 0.83704 0.83884 0.84714 0.84993 0.85390 0.85730 0.86747 0.87081 0.87493 0.88062 0.88582 0.88827 0.89023 0.89836 0.91009 0.91443 0.91726 0.92852 0.93183 0.93662 0.94464 0.94656 0.95108 0.95897 0.96215 0.96970 0.97621 0.98166 0.98541 0.98889 0.99540 1.01422 1.01476 1.01775 1.02603 1.03789 1.04075 1.04118 1.04703 1.05224 1.06200 1.06714 1.06741 1.06967 1.07532 1.08532 1.08838 1.09258 1.09869 1.10111 1.10762 1.11348 1.11785 1.12049 1.12379 1.12623 1.12938 1.13319 1.13608 1.14154 1.14474 1.15173 1.15841 1.16112 1.16641 1.17142 1.17304 1.18001 1.18236 1.18742 1.19772 1.19900 1.20160 1.20758 1.21438 1.21883 1.22161 1.22906 1.23029 1.23683 1.23863 1.24235 1.24715 1.25430 1.25998 1.26327 1.26994 1.27272 1.27649 1.27821 1.28346 1.28661 1.29398 1.30179 1.30484 1.31007 1.31108 1.31632 1.31807 1.33401 1.33463 1.33780 1.34100 1.34646 1.35663 1.36270 1.36512 1.36727 1.37546 1.37814 1.37887 1.38466 1.38648 1.39227 1.39754 1.39971 1.40235 1.40562 1.41049 1.41550 1.42013 1.42153 1.42631 1.43012 1.43152 1.43663 1.44218 1.44447 1.44981 1.45156 1.45731 1.45880 1.46163 1.46378 1.47263 1.47678 1.47949 1.48518 1.48722 1.49502 1.50349 1.50698 1.50838 1.51682 1.51839 1.52269 1.53017 1.53279 1.53917 1.54118 1.54334 1.54721 1.55069 1.55931 1.56205 1.56961 1.57573 1.57612 1.58872 1.59267 1.60269 1.60317 1.60852 1.61421 1.61866 1.62875 1.63294 1.63522 1.64588 1.64663 1.65216 1.66083 1.66766 1.67585 1.68315 1.69252 1.69718 1.70053 1.70623 1.71171 1.71619 1.72358 1.72630 1.73418 1.74352 1.75027 1.75710 1.77171 1.77919 1.78255 1.78830 1.79818 1.80631 1.81042 1.81766 1.82584 1.83067 1.84304 1.84428 1.85757 1.86027 1.87146 1.87892 1.88106 1.88378 1.89302 1.90292 1.91046 1.92078 1.92534 1.92805 1.93182 1.93815 1.94512 1.94877 1.95900 1.96175 1.96575 1.97455 1.99253 1.99847 2.00350 2.01142 2.01878 2.02626 2.03880 2.04537 2.04828 2.05510 2.05861 2.06655 2.07334 2.07672 2.09298 2.09617 2.11222 2.11369 2.11724 2.12352 2.12653 2.13337 2.13939 2.15356 2.15872 2.16582 2.16839 2.17935 2.18943 2.19154 2.19763 2.20331 2.21228 2.21932 2.23410 2.24051 2.24757 2.25718 2.26401 2.27547 2.28327 2.29527 2.30557 2.31368 2.31711 2.32377 2.34396 2.35588 2.36598 2.37594 2.38216 2.38684 2.39473 2.39939 2.41086 2.41868 2.43022 2.44791 2.47423 2.48670 2.49600 2.49924 2.51021 2.52489 2.53275 2.54725 2.57167 2.57725 2.59659 2.60131 2.62113 2.62742 2.64413 2.65911 2.66797 2.69538 2.70888 2.72181 2.72934 2.74000 2.75944 2.76434 2.77549 2.78225 2.79190 2.79734 2.80674 2.80928 2.82502 2.82942 2.83420 2.84769 2.85622 2.86341 2.88343 2.89225 2.89437 2.90585 2.90949 2.91502 2.92303 2.92970 2.93720 2.93871 2.94787 2.95673 2.96214 2.96599 2.98115 2.98874 3.00234 3.01595 3.02112 3.03120 3.03623 3.04646 3.05680 3.05905 3.06344 3.07617 3.08117 3.09209 3.09637 3.09770 3.10342 3.11274 3.11492 3.12459 3.12910 3.13434 3.14137 3.15996 3.16293 3.17175 3.17421 3.18007 3.19170 3.19675 3.20146 3.20559 3.22019 3.22058 3.22330 3.22856 3.23780 3.24369 3.24776 3.25911 3.26353 3.26970 3.27602 3.27900 3.28951 3.29109 3.30431 3.31033 3.31571 3.32168 3.32264 3.33766 3.34382 3.35525 3.36187 3.36696 3.38254 3.38785 3.38975 3.40316 3.41627 3.42983 3.43231 3.43687 3.44178 3.46319 3.46839 3.47462 3.47992 3.49379 3.51770 3.52098 3.52725 3.52999 3.53578 3.54574 3.55072 3.56743 3.57101 3.57786 3.59009 3.60118 3.60514 3.61481 3.62016 3.62167 3.63580 3.64304 3.66110 3.66785 3.68151 3.68726 3.69627 3.70096 3.70707 3.72051 3.72329 3.74030 3.74741 3.75319 3.76272 3.79212 3.79756 3.80115 3.82511 3.84932 3.85533 3.86136 3.87518 3.88184 3.89210 3.90569 3.90713 3.92386 3.92562 3.93425 3.95303 3.95539 3.95680 3.98050 3.98905 4.01054 4.02433 4.03160 4.03472 4.06291 4.09145 4.09750 4.10915 4.11431 4.14722 4.15883 4.16315 4.18067 4.18312 4.18823 4.19882 4.21722 4.23177 4.24729 4.27028 4.27325 4.28237 4.28951 4.29925 4.30669 4.31095 4.31653 4.33769 4.34625 4.35642 4.36387 4.36837 4.37487 4.37852 4.39703 4.39971 4.40739 4.41390 4.41772 4.43400 4.44632 4.45512 4.46140 4.46549 4.47269 4.47866 4.49720 4.50388 4.51118 4.52542 4.53425 4.53855 4.54927 4.56143 4.56740 4.58232 4.58689 4.59846 4.60531 4.61087 4.63008 4.64456 4.65215 4.65800 4.66835 4.67967 4.68808 4.69377 4.70607 4.70769 4.71660 4.72371 4.73037 4.73335 4.73751 4.74276 4.74516 4.75426 4.75939 4.77147 4.77492 4.78503 4.79618 4.79779 4.81203 4.82234 4.82473 4.83747 4.84430 4.84848 4.86075 4.86359 4.86829 4.87228 4.89405 4.91365 4.91919 4.93016 4.94526 4.94961 4.97663 4.99086 4.99395 5.00804 5.02491 5.05207 5.08174 5.09979 5.11086 5.12590 5.13833 5.15444 5.16420 5.17702 5.18986 5.20764 5.21945 5.23144 5.26556 5.28365 5.34355 5.34521 5.38369 5.39565 5.43090 5.43628 5.45963 5.47467 5.49967 5.51463 5.52715 5.54464 5.54519 5.59320 5.61225 5.62898 5.65350 5.66464 5.67557 5.68713 5.71270 5.73809 5.76617 5.77787 5.79735 5.80609 5.81432 5.81980 5.83940 5.84295 5.85351 5.87715 5.90271 5.90374 5.96186 6.04791 6.13791 6.18073 6.19967 6.37419 6.40113 6.44165 6.50443 6.50880 6.52873 6.53160 6.54096 6.54617 6.54805 6.55553 6.57998 6.59847 6.60468 6.61281 6.61977 6.62638 6.63316 6.63613 6.64050 6.64753 6.65991 6.66375 6.69033 6.69604 6.70275 6.72731 6.73168 6.74310 6.75605 6.77576 6.78340 6.79822 6.81425 6.83187 6.85365 6.86925 6.87973 6.89131 6.90790 6.91804 6.93972 6.95464 7.00188 7.05328 7.07000 7.10741 7.12120 7.17324 7.18268 7.21042 7.22647 7.24547 7.26100 7.26945 7.27620 7.28748 7.30023 7.31431 7.32036 7.33316 7.34267 7.35153 7.35455 7.37682 7.38840 7.39587 7.41689 7.42203 7.42531 7.43770 7.45140 7.46802 7.47404 7.49404 7.50699 7.51671 7.52189 7.55067 7.58321 7.60320 7.61296 7.62192 7.62811 7.63120 7.64743 7.66904 7.68490 7.69963 7.71921 7.72818 7.73922 7.75400 7.76297 7.78469 7.80658 7.82501 7.83896 7.88231 7.88798 7.90494 7.93121 7.93292 7.95372 7.96056 7.96531 7.99475 8.01695 8.02576 8.06086 8.10963 8.11751 8.13530 8.15422 8.18197 8.20159 8.23678 8.24596 8.26299 8.27605 8.32041 8.35543 8.38318 8.39383 8.44916 8.50485 8.52840 8.57313 8.60196 8.69526 8.88893 8.91855 8.96205 8.99368 9.01489 9.10051 9.16495 10.38764 10.44948 10.50986 10.54289 10.70983 10.73119 11.13101 11.20688 11.34386 11.51478 14.41955 14.44394 14.46059 14.47777 14.55380 14.69623 14.79277 14.94743 15.08951 15.23396 17.54627 17.92189 17.97794 19.30217 19.32436 19.32903 19.34053 19.35292 19.35675 19.36488 19.36998 19.37251 19.38499 19.38876 19.40992 19.41257 19.41901 19.43402 19.45666 19.46193 19.46750 19.48034 19.48661 19.63691 19.69569 19.80150 19.86264 19.89043 24.21825 24.30104 24.31094 24.33534 24.39400 24.40575 24.40885 24.43451 24.51356 24.52920 24.88329 25.05506 25.12920 25.13578 25.37161 25.57755 36.35161 36.36494 50.24889 50.52609 66.98404 67.02712 67.04387 67.06172 67.06647 189.57241 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O N N 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 H H H H -0.393166 -0.485713 -0.464552 -0.445164 -0.441482 -0.428262 -0.428390 -0.718570 -1.247707 -0.849153 -0.395096 -0.395543 0.687559 0.744071 0.156887 -0.324707 -0.319554 -0.524859 0.277863 0.223835 -0.325808 0.185850 1.834842 0.428130 0.913715 -0.077665 0.183106 0.201528 0.209050 0.147792 0.145547 0.146085 0.183804 0.143687 0.146764 0.164737 0.185516 0.150160 0.154925 0.167071 0.164350 0.156030 0.162487 -0.00000 0.9746 3.8950 0.3482 4.0302 -138.3437 -157.3396 -167.2359 6.2620 -5.4352 4.4252 15.9627 -3.0332 -12.9295 6.2620 -5.4352 4.4252 7.0841 -50.0435 13.2152 -13.4719 44.0412 14.6070 3.9796 -26.3960 -2.5932 -16.8384 -5973.0542 -4079.9002 -990.3921 -5.3983 -53.9154 59.0856 5.5445 -2.2197 -22.8217 -1767.8281 -1359.2775 -865.2697 20.9964 4.1923 -3.9571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 ALCAMI 2024-09-12T00:00:00.000 0 Single Point thiazopyr CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.8694278 RMSD=7.231e-09 Dipole=0.4831137,-1.4808202,-0.2964634 Quadrupole=12.2998845,-3.6470778,-8.6528066,-4.1907176,3.675991,4.146316 PG=C01 [X(C16H17F5N2O2S1)] 0 3.1630689542 -0.618167541 1.5628920049 0 2.9468879781 1.946271835 -0.6807108764 0 1.4896915607 3.5420205568 -0.8037746588 0 2.2061840914 2.8813762705 1.1381391442 0 -3.7291772046 1.5197516996 1.2166896109 0 -3.4903505611 2.1279699024 -0.8921675417 0 -3.6178513112 -0.7795631281 -0.4980443175 0 -2.9248696056 -1.6627161406 1.4586132539 0 -0.4919042216 2.0377908721 0.0903833656 0 2.7436142961 -1.0759011538 -1.0096588134 0 -0.1420471717 -2.2570966251 0.2756662132 0 -0.7413285744 -2.9912662148 -0.9521924854 0 -0.2555404772 -0.7520879683 0.2134902238 0 0.8802060479 0.0680843229 0.0618059315 0 -1.5091684406 -0.1217724561 0.2895297627 0 0.6967260118 1.4549998675 0.0035156785 0 -0.5991144201 -4.5043374247 -0.7511547699 0 -0.1044537714 -2.5399179056 -2.2709137441 0 2.233599291 -0.5532484763 0.0231271102 0 -1.5707609041 1.2735545346 0.2236947202 0 4.6268340534 -1.1511728891 0.5815432571 0 4.0330293353 -1.7089545064 -0.7306631476 0 1.84476139 2.4600091122 -0.0963268352 0 -2.7517963535 -0.9436042888 0.5062400344 0 -2.8523735506 2.0803955063 0.3191731069 0 -4.8918063662 -1.4425694479 -0.3497901692 0 0.9055193025 -2.5431591658 0.3740026068 0 -0.6572780669 -2.6013317456 1.1751828287 0 -1.8115056583 -2.7610388246 -0.9983387185 0 -1.0805617983 -4.831967941 0.1746884725 0 0.457074561 -4.7908185699 -0.7029491691 0 -1.0533812465 -5.0513667935 -1.5818167304 0 0.9740542487 -2.7154246727 -2.267770013 0 -0.2553850498 -1.4722969879 -2.449617146 0 -0.5432878458 -3.0847667327 -3.1113938819 0 5.1926878797 -1.8978498988 1.1373612583 0 5.2537558241 -0.2761778932 0.4037861304 0 4.7101972871 -1.545923965 -1.5713331601 0 3.8568561448 -2.7894477054 -0.6537851803 0 -2.6368298427 3.1022908283 0.6333357029 0 -4.7497062543 -2.5216552489 -0.2725734285 0 -5.4538614303 -1.1865960866 -1.2442744779 0 -5.3969567361 -1.0761249891 0.5447173414