Gaussian 16 GINC-GALAPAGAR APULGAR Optimization flusulfamide CONF28 water EM64L-G16RevC.01 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 104 104 616 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H7Cl2F3N2O4S)] C1[X(C13H7Cl2F3N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 408.11630959999985 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4071,3.598,1.3805;2.3066,-1.3157,-2.4621;-1.5254,-2.3298,-.3191;-.9324,3.6012,-1.2873;-1.7094,2.2153,-2.7294;-3.0595,3.4049,-1.5615;-2.2845,-2.621,-1.5179;-1.6652,-3.173,.8499;4.4746,-.6079,3.2932;5.5114,-.2505,1.4622;.0634,-2.3469,-.8258;4.535,-.6015,2.0849;-1.7941,-.6519,.1666;-1.7572,.3289,-.8145;-1.9482,1.6519,-.4601;1.1446,-1.9035,-.0802;-2.0232,-.3423,1.4949;-2.1736,1.9681,.8825;-2.214,.9816,1.851;2.2827,-1.41,-.7368;1.1639,-1.9455,1.3151;-1.9123,2.7224,-1.5138;3.3721,-1.0408,1.3443;3.3952,-.9912,-.0403;2.2617,-1.5086,2.026;-1.5731,.0654,-1.8482;.1494,-2.3095,-1.8378;-2.0562,-1.1065,2.2584;-2.3926,1.239,2.8853;.3299,-2.3446,1.8706;4.257,-.6217,-.5773;2.2386,-1.5578,3.1044; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4725506/Gau-37841.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4725506/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gaussi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flusulfamide CONF28 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 5 6 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 23 23 24 25 18 20 7 8 11 13 22 22 22 12 12 16 27 23 14 17 15 26 18 22 20 21 19 28 19 29 24 25 30 24 25 31 32 1.7202 1.7281 1.4485 1.4482 1.6677 1.7674 1.3356 1.3327 1.3358 1.2098 1.2101 1.3861 1.0163 1.4469 1.3878 1.3829 1.3829 1.0825 1.3976 1.5026 1.4035 1.3961 1.3842 1.0808 1.3831 1.0806 1.3777 1.3789 1.0787 1.3857 1.3844 1.0806 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 11 3 3 16 9 9 10 3 3 14 13 13 15 14 14 18 11 11 20 13 13 19 1 1 15 17 17 18 2 2 16 16 16 25 4 4 4 5 5 6 12 12 24 20 20 23 21 21 23 3 3 3 3 3 3 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 11 13 11 13 13 16 27 27 10 23 23 14 17 17 15 26 26 18 22 22 20 21 21 19 28 28 15 19 19 18 29 29 16 24 24 25 30 30 5 6 15 6 15 15 24 25 25 23 31 31 23 32 32 120.0294 104.2305 109.794 109.3417 108.4346 103.7752 125.1979 112.5009 117.2472 123.7642 117.9993 118.2365 118.2003 120.1106 121.6872 119.4193 120.5076 120.0713 119.0101 119.9056 121.0842 119.5604 122.597 117.8339 118.9495 121.6917 119.3588 120.9571 117.9781 121.0647 119.8678 119.7916 120.3405 119.8349 118.486 121.6791 121.1145 121.0109 117.8562 107.0613 107.4601 111.5542 107.014 111.852 111.6245 119.1586 119.6819 121.1586 118.7419 119.7871 121.4663 119.4583 118.91 121.6221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 13 13 7 7 8 8 11 11 3 3 27 27 9 9 10 10 3 3 17 17 3 3 14 14 13 13 26 26 14 14 22 22 14 14 14 18 18 18 11 11 21 21 11 11 20 20 13 13 28 28 1 1 15 15 2 2 16 16 16 16 30 30 12 12 25 25 12 12 24 24 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 23 23 23 23 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 16 27 16 27 16 27 14 17 14 17 14 17 20 21 20 21 24 25 24 25 15 26 15 26 19 28 19 28 18 22 18 22 1 19 1 19 4 5 6 4 5 6 2 24 2 24 25 30 25 30 18 29 18 29 17 29 17 29 23 31 23 31 23 32 23 32 20 31 20 31 21 32 21 32 168.6234 14.6466 -61.8685 144.1547 53.6699 -100.3069 -44.7275 135.7654 -177.6184 2.8746 66.2028 -113.3043 -151.8409 29.2533 1.0346 -177.8712 177.3629 -2.9793 -2.7094 176.9485 -179.2243 0.2926 0.2746 179.7915 179.1948 -0.7819 -0.2947 179.7286 0.0301 -179.9179 -179.489 0.563 179.6005 -0.3125 -0.4521 179.6349 -118.8057 1.0806 120.9549 61.2473 -178.8663 -58.992 1.8419 -178.2543 -179.2006 0.7032 179.3295 0.9204 0.4059 -178.0032 0.0093 -179.9142 179.9866 0.063 -179.622 0.3012 0.2936 -179.7833 178.7926 -0.4335 -1.1125 179.6614 -1.0693 -179.9587 177.3885 -1.5009 -179.9202 -0.7076 0.4271 179.6397 -179.0015 -0.1432 0.6493 179.5077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 641 A 616 A 1004 641 2798.4698503329 32 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= 616 RedAO= T EigKep= 1.64D-06 NBF= 616 NBsUse= 612 1.00D-06 EigRej= 9.84D-07 NBFU= 612 Berny optimization. local minimum Step number 19 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00578 0.00836 0.01311 0.01530 0.01642 0.01716 0.01899 0.01941 0.02143 0.02208 0.02230 0.02284 0.02285 0.02304 0.02310 0.02329 0.02330 0.02352 0.02363 0.02389 0.02540 0.02979 0.03645 0.10854 0.10914 0.11381 0.11710 0.12751 0.13876 0.14028 0.15688 0.15987 0.16004 0.16012 0.16026 0.16213 0.19464 0.22173 0.22378 0.22882 0.23431 0.23489 0.24446 0.24579 0.24923 0.24999 0.25031 0.25052 0.25087 0.25434 0.25639 0.25986 0.27632 0.28405 0.30862 0.32904 0.33333 0.33579 0.35714 0.35838 0.35920 0.35952 0.35982 0.36082 0.36231 0.37409 0.39701 0.43369 0.43667 0.44079 0.45182 0.45476 0.46134 0.47227 0.48006 0.48287 0.48475 0.48608 0.49237 0.50243 0.53859 0.56615 0.58518 0.61133 0.68314 0.90122 0.96825 0.99993 1.05631 -1.51130121e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.30780 3.31883 2.76630 2.76049 3.21912 3.38571 2.56070 2.54814 2.55991 2.32554 2.32577 2.65842 1.92396 2.76015 2.62852 2.62469 2.62612 2.04494 2.65521 2.85279 2.66246 2.64904 2.62725 2.04380 2.62725 2.04405 2.61325 2.61415 2.04248 2.62939 2.63020 2.04157 2.04167 2.09144 1.81407 1.93186 1.89670 1.88934 1.82033 2.11201 1.89884 2.01019 2.14901 2.06514 2.06904 2.05940 2.09048 2.13189 2.08057 2.10917 2.09331 2.07728 2.07607 2.12980 2.10697 2.10861 2.06760 2.07087 2.11359 2.09871 2.11930 2.05146 2.11242 2.09324 2.09545 2.09444 2.10120 2.06483 2.11715 2.11170 2.08560 2.08588 1.86095 1.86398 1.95526 1.86119 1.95671 1.95911 2.07019 2.08451 2.12849 2.06665 2.10764 2.10874 2.07444 2.10159 2.10706 2.79413 0.40669 -1.24328 2.65246 0.76900 -1.61845 -0.85354 2.34403 3.10505 0.01943 1.08761 -1.99801 -2.29806 0.84811 0.04521 -3.09180 3.10245 -0.04085 -0.03708 3.10281 -3.08220 0.04191 0.00201 3.12611 3.09302 -0.04420 0.00981 -3.12741 -0.00830 3.12430 -3.13256 0.00004 3.13941 0.00286 0.00710 -3.12944 -2.08431 0.00722 2.10176 1.04800 3.13953 -1.04911 -0.00391 3.13933 3.13321 -0.00674 -3.12140 0.02481 0.02467 -3.11231 -0.01516 3.13769 3.12211 -0.00823 -3.12766 0.00269 0.00907 3.13942 3.12896 0.00597 -0.01425 -3.13724 -0.02088 3.13594 3.11609 -0.01027 -3.12493 -0.00195 0.01841 3.14139 -3.14089 -0.01457 -0.00106 3.12526 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00012 -0.00021 -0.00012 -0.00021 -0.00012 -0.00021 0.00000 -0.00008 0.00002 -0.00006 0.00001 -0.00007 0.00001 0.00000 0.00009 0.00009 -0.00034 -0.00034 -0.00035 -0.00035 -0.00006 -0.00009 0.00002 -0.00000 0.00006 0.00009 -0.00003 0.00000 -0.00000 -0.00006 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00004 0.00013 0.00012 0.00012 0.00007 0.00006 0.00006 -0.00001 0.00000 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00005 -0.00001 0.00006 0.00007 0.00014 0.00004 0.00012 0.00005 0.00013 -0.00001 -0.00001 -0.00009 -0.00009 -0.00008 -0.00007 -0.00009 -0.00009 0.00007 0.00007 -0.00001 -0.00001 -0.00007 -0.00008 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00005 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 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 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00014 -0.00015 -0.00014 -0.00015 -0.00014 -0.00015 0.00007 0.00006 0.00006 0.00006 0.00007 0.00006 0.00000 -0.00001 0.00001 -0.00000 -0.00041 -0.00041 -0.00044 -0.00044 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00002 -0.00005 -0.00002 0.00001 0.00004 0.00011 0.00010 0.00010 0.00005 0.00004 0.00004 0.00004 0.00002 0.00005 0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00004 0.00003 0.00002 0.00001 -0.00005 -0.00003 -0.00003 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 3.30780 3.31882 2.76631 2.76050 3.21912 3.38571 2.56071 2.54814 2.55991 2.32554 2.32577 2.65840 1.92396 2.76017 2.62852 2.62469 2.62612 2.04495 2.65521 2.85278 2.66245 2.64904 2.62724 2.04380 2.62725 2.04405 2.61325 2.61414 2.04248 2.62938 2.63020 2.04157 2.04166 2.09144 1.81407 1.93186 1.89670 1.88934 1.82033 2.11200 1.89884 2.01021 2.14901 2.06514 2.06903 2.05940 2.09048 2.13189 2.08057 2.10917 2.09331 2.07728 2.07607 2.12980 2.10697 2.10860 2.06760 2.07087 2.11359 2.09871 2.11931 2.05145 2.11241 2.09324 2.09545 2.09443 2.10120 2.06484 2.11715 2.11169 2.08559 2.08589 1.86095 1.86398 1.95526 1.86118 1.95670 1.95913 2.07018 2.08450 2.12851 2.06664 2.10765 2.10874 2.07443 2.10160 2.10706 2.79399 0.40653 -1.24342 2.65231 0.76886 -1.61860 -0.85348 2.34409 3.10511 0.01949 1.08767 -1.99795 -2.29806 0.84811 0.04522 -3.09181 3.10204 -0.04126 -0.03752 3.10237 -3.08219 0.04188 0.00202 3.12610 3.09302 -0.04420 0.00980 -3.12741 -0.00829 3.12425 -3.13252 0.00002 3.13936 0.00284 0.00711 -3.12941 -2.08420 0.00732 2.10185 1.04805 3.13957 -1.04908 -0.00387 3.13935 3.13326 -0.00671 -3.12140 0.02482 0.02466 -3.11231 -0.01516 3.13770 3.12209 -0.00824 -3.12762 0.00272 0.00909 3.13943 3.12891 0.00595 -0.01427 -3.13724 -0.02090 3.13595 3.11607 -0.01026 -3.12492 -0.00196 0.01842 3.14138 -3.14088 -0.01459 -0.00104 3.12524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001306 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.711070e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 3 4 5 6 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 23 23 24 25 18 20 7 8 11 13 22 22 22 12 12 16 27 23 14 17 15 26 18 22 20 21 19 28 19 29 24 25 30 24 25 31 32 1.7504 1.7562 1.4639 1.4608 1.7035 1.7916 1.3551 1.3484 1.3546 1.2306 1.2307 1.4068 1.0181 1.4606 1.391 1.3889 1.3897 1.0821 1.4051 1.5096 1.4089 1.4018 1.3903 1.0815 1.3903 1.0817 1.3829 1.3833 1.0808 1.3914 1.3918 1.0804 1.0804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 11 3 3 16 9 9 10 3 3 14 13 13 15 14 14 18 11 11 20 13 13 19 1 1 15 17 17 18 2 2 16 16 16 25 4 4 4 5 5 6 12 12 24 20 20 23 21 21 23 3 3 3 3 3 3 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 11 13 11 13 13 16 27 27 10 23 23 14 17 17 15 26 26 18 22 22 20 21 21 19 28 28 15 19 19 18 29 29 16 24 24 25 30 30 5 6 15 6 15 15 24 25 25 23 31 31 23 32 32 119.8305 103.9386 110.6872 108.6731 108.2511 104.2971 121.0095 108.7955 115.1754 123.1293 118.3235 118.547 117.9949 119.7755 122.1484 119.2079 120.8467 119.9378 119.0192 118.9501 122.0286 120.7204 120.8146 118.4645 118.6522 121.0999 120.2475 121.4271 117.5397 121.0325 119.9339 120.0605 120.0024 120.39 118.3063 121.3037 120.9914 119.4958 119.5123 106.6248 106.7983 112.0284 106.6384 112.111 112.2485 118.613 119.4336 121.9534 118.4105 120.7589 120.8219 118.8564 120.4121 120.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 13 13 7 7 8 8 11 11 3 3 27 27 9 9 10 10 3 3 17 17 3 3 14 14 13 13 26 26 14 14 22 22 14 14 14 18 18 18 11 11 21 21 11 11 20 20 13 13 28 28 1 1 15 15 2 2 16 16 16 16 30 30 12 12 25 25 12 12 24 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 23 23 23 23 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 16 27 16 27 16 27 14 17 14 17 14 17 20 21 20 21 24 25 24 25 15 26 15 26 19 28 19 28 18 22 18 22 1 19 1 19 4 5 6 4 5 6 2 24 2 24 25 30 25 30 18 29 18 29 17 29 17 29 23 31 23 31 23 32 23 32 20 31 20 31 21 32 21 160.0919 23.3014 -71.2345 151.975 44.0603 -92.7302 -48.9044 134.3028 177.9062 1.1134 62.3153 -114.4775 -131.669 48.5933 2.5903 -177.1473 177.7572 -2.3404 -2.1247 177.7777 -176.5968 2.401 0.1152 179.113 177.2172 -2.5326 0.5622 -179.1876 -0.4753 179.0093 -179.4824 0.0022 179.8748 0.1641 0.4067 -179.304 -119.4222 0.4136 120.4218 60.0462 179.882 -60.1098 -0.2242 179.8702 179.5195 -0.386 -178.8431 1.4214 1.4134 -178.3221 -0.8684 179.7762 178.8836 -0.4718 -179.2019 0.1539 0.5197 179.8755 179.2764 0.3422 -0.8162 -179.7504 -1.1964 179.6759 178.539 -0.5887 -179.0452 -0.1117 1.0551 179.9886 -179.9595 -0.8346 -0.0605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0422241611 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4071,3.598,1.3805;2.3066,-1.3157,-2.4622;-1.5254,-2.3298,-.3191;-.9324,3.6012,-1.2873;-1.7094,2.2153,-2.7294;-3.0595,3.4049,-1.5614;-2.2845,-2.621,-1.5179;-1.6652,-3.173,.8499;4.4746,-.6079,3.2932;5.5114,-.2505,1.4622;.0634,-2.3469,-.8258;4.535,-.6015,2.0849;-1.7942,-.6518,.1666;-1.7572,.3289,-.8145;-1.9482,1.6519,-.4601;1.1446,-1.9035,-.0802;-2.0232,-.3423,1.4949;-2.1736,1.9681,.8825;-2.214,.9816,1.851;2.2827,-1.41,-.7368;1.1639,-1.9455,1.3151;-1.9123,2.7224,-1.5138;3.3721,-1.0408,1.3443;3.3952,-.9912,-.0403;2.2617,-1.5086,2.026;-1.5731,.0655,-1.8482;.1494,-2.3095,-1.8378;-2.0562,-1.1065,2.2584;-2.3926,1.239,2.8853;.3299,-2.3446,1.8706;4.257,-.6217,-.5773;2.2386,-1.5578,3.1043; 0.000000 7.818558 0.000000 6.229362 4.506136 0.000000 3.048257 6.003918 6.038640 0.000000 4.392027 5.354270 5.147932 2.145731 0.000000 3.019594 7.203568 6.064954 2.153749 2.145258 0.000000 6.862331 4.865607 1.448482 6.371557 5.018797 6.075684 0.000000 6.832185 5.494973 1.448215 7.141025 6.468989 7.143399 2.508984 0.000000 8.288883 6.190700 7.212040 8.242064 9.082061 9.820029 8.537249 7.088432 0.000000 8.804573 5.177394 7.550675 7.994806 8.705736 9.796198 8.676187 7.772946 2.134290 0.000000 6.805377 2.961938 1.667730 6.048483 5.251734 6.586166 2.463145 2.545290 6.280776 6.269746 0.000000 8.144018 5.113843 6.744971 7.676336 8.372867 9.328689 7.972724 6.824933 1.209790 1.210097 5.613667 0.000000 4.462144 4.916054 1.767365 4.576566 4.076161 4.587488 2.637331 2.615274 7.005295 7.430366 2.703438 6.613646 0.000000 3.990961 4.683411 2.714340 3.407613 2.688432 3.422843 3.078050 3.878428 7.522403 7.638860 3.236475 6.990330 1.387789 0.000000 2.717684 5.560403 4.006516 2.348591 2.350388 2.349749 4.414679 5.007569 7.774646 7.934680 4.491151 7.320252 2.392437 1.382900 0.000000 6.709284 2.714658 2.714320 6.005968 5.668140 6.931633 3.786876 3.220496 4.914004 4.917351 1.386115 4.228224 3.203671 3.734049 4.727554 0.000000 3.960674 5.945806 2.736478 4.947881 4.948193 4.945408 3.786454 2.925194 6.747241 7.535190 3.709109 6.589753 1.382914 2.419636 2.793629 3.866866 0.000000 1.720210 6.484004 4.509542 2.985856 3.649974 2.970201 5.180148 5.166307 7.526305 8.019796 5.151863 7.283802 2.742399 2.395899 1.397603 5.189039 2.394969 0.000000 2.665428 6.657099 4.018565 4.284142 4.770452 4.269965 4.932854 4.308586 7.024458 7.832661 4.840514 6.936101 2.383609 2.782073 2.420998 4.830438 1.384202 1.383115 0.000000 7.180360 1.728090 3.939758 5.979270 5.748955 7.239000 4.789131 4.605564 4.657110 4.074877 2.410526 3.699829 4.243990 4.398952 5.229900 1.403501 4.965943 5.821698 5.712841 0.000000 6.594436 3.996226 3.170260 6.475470 6.475020 7.398539 4.513707 3.118771 4.082011 4.668539 2.440348 3.709884 3.426697 4.270939 5.077099 1.396065 3.572073 5.161590 4.501650 2.397606 0.000000 3.064052 5.916492 5.205919 1.335563 1.332674 1.335791 5.356354 6.356445 8.659654 8.532607 5.484045 8.097302 3.771428 2.498405 1.502554 5.726969 4.296176 2.525745 3.800483 5.939562 6.265332 0.000000 7.410792 3.962338 5.330529 6.855806 7.281485 8.341145 6.533553 5.492297 2.280527 2.283583 4.166871 1.446941 5.313085 5.731271 6.229944 2.781308 5.442431 6.326299 5.962521 2.377896 2.386572 7.089128 0.000000 7.533004 2.674977 5.106986 6.432146 6.600755 7.956332 6.090831 5.582079 3.524797 2.698985 3.681740 2.442873 5.204507 5.374886 5.976064 2.428768 5.668873 6.373391 6.239516 1.377733 2.779601 6.643124 1.385704 0.000000 6.949259 4.492499 4.529477 6.876746 7.228507 8.082587 5.870676 4.424225 2.704415 3.530011 3.696983 2.448275 4.543259 5.253286 5.821708 2.416627 4.472421 5.750398 5.124790 2.764621 1.378948 6.917638 1.384399 2.412861 0.000000 4.857906 4.163738 2.842064 3.636850 2.327477 3.666600 2.798576 4.216152 7.966274 7.826131 3.089160 7.295403 2.150113 1.082485 2.141116 3.793148 3.397791 3.381931 3.864510 4.275408 4.641235 2.699349 5.989277 5.391527 5.673861 0.000000 7.196685 2.455863 2.260870 6.034067 4.972402 6.559642 2.474533 3.355878 6.923103 6.624203 1.016320 6.126834 3.246982 3.412272 4.689425 2.060133 4.438059 5.576237 5.479441 2.563601 3.331966 5.447588 4.703347 3.937481 4.475698 2.933879 0.000000 4.798628 6.431334 2.902061 5.999810 6.002804 5.995951 4.075083 2.531212 6.631039 7.657373 3.942543 6.612802 2.156619 3.404852 3.874388 4.043448 1.080800 3.370547 2.133330 5.281044 3.458726 5.376933 5.505187 5.917342 4.342836 4.297837 4.805280 0.000000 2.798169 7.563326 4.874031 5.012235 5.739745 4.990940 5.856507 4.912958 7.122872 8.168026 5.715086 7.212444 3.365165 3.862712 3.399913 5.583958 2.137805 2.142619 1.080645 6.480329 5.025406 4.667243 6.387812 6.857901 5.472668 4.945155 6.431225 2.451012 0.000000 6.560946 4.872286 2.870078 6.849658 6.790579 7.504948 4.288778 2.389199 4.713645 5.603573 2.709529 4.557111 3.206304 4.325936 5.156888 2.159676 3.112404 5.083627 4.187481 3.389026 1.078669 6.492781 3.351467 3.857361 2.110697 4.822785 3.712939 2.715987 4.613373 0.000000 8.127055 2.799725 6.034937 6.728007 6.948276 8.409165 6.904621 6.604425 3.876568 2.422916 4.541397 2.676719 6.096787 6.093531 6.609611 3.402545 6.619096 7.084513 7.095120 2.131903 3.860151 7.079546 2.156646 1.080594 3.397750 6.006456 4.616304 6.937798 7.724525 4.937918 0.000000 7.151035 5.572181 5.146276 7.480430 7.991028 8.629553 6.553971 4.788621 2.436703 3.888016 4.560702 2.688316 5.070922 5.906307 6.366841 3.384975 4.714959 6.069317 5.276846 3.844250 2.122950 7.541731 2.156359 3.398154 1.079742 6.456938 5.417974 4.400562 5.414632 2.405090 4.301685 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6624,-2.4554,-1.2219;2.0962,1.0144,2.7693;-.1416,2.6643,-.777;-2.9489,-2.0654,1.7159;-3.1401,-.0448,2.4122;-4.6623,-.8865,1.1565;-.8465,3.6889,-.0346;.408,2.964,-2.0829;4.6184,-2.7072,-1.4866;4.942,-2.7404,.6227;1.0888,2.191,.2446;4.4351,-2.2738,-.3721;-1.1532,1.2215,-.914;-1.8245,.7813,.2181;-2.6101,-.3542,.1433;1.8946,1.0779,.0629;-1.2528,.5563,-2.1223;-2.7075,-1.0321,-1.075;-2.0385,-.5808,-2.1983;2.4543,.4385,1.1798;2.1983,.5676,-1.2006;-3.3432,-.8395,1.3618;3.5603,-1.131,-.223;3.2897,-.6491,1.0477;3.0148,-.534,-1.3467;-1.7302,1.315,1.1551;.9478,2.5126,1.1984;-.7334,.9015,-3.005;-2.1249,-1.112,-3.1354;1.822,1.0382,-2.0952;3.7082,-1.1146,1.9285;3.2268,-.8984,-2.3407; 0.2172323 0.1157815 0.1036989 -101.57898 -101.57678 -89.10375 -24.73115 -24.72849 -24.72831 -19.17547 -19.17544 -19.15295 -19.15254 -14.57309 -14.38525 -10.44802 -10.27344 -10.26877 -10.26277 -10.24561 -10.23708 -10.23388 -10.22538 -10.21814 -10.21612 -10.20911 -10.20884 -10.20267 -9.49422 -9.49229 -8.16544 -7.25870 -7.25691 -7.24889 -7.24878 -7.24718 -7.24640 -6.12857 -6.12795 -6.12610 -1.34719 -1.27122 -1.25443 -1.25249 -1.16839 -1.09153 -1.05466 -0.99241 -0.93802 -0.92144 -0.88570 -0.88354 -0.82582 -0.82202 -0.79339 -0.77311 -0.74157 -0.73223 -0.69464 -0.66786 -0.65818 -0.64109 -0.62454 -0.62091 -0.61589 -0.60113 -0.58364 -0.57654 -0.56781 -0.55988 -0.54420 -0.54018 -0.52440 -0.51284 -0.50148 -0.49718 -0.49521 -0.48870 -0.47849 -0.47352 -0.46285 -0.46146 -0.44970 -0.44898 -0.44651 -0.43651 -0.43393 -0.42740 -0.42258 -0.40151 -0.39739 -0.38810 -0.38051 -0.36703 -0.36569 -0.36117 -0.35115 -0.35084 -0.34370 -0.34298 -0.33888 -0.33670 -0.32158 -0.30211 -0.28458 -0.28147 -0.26121 -0.11086 -0.07317 -0.05848 -0.04123 -0.01770 -0.00601 0.00007 0.00184 0.01461 0.01915 0.02241 0.03306 0.03614 0.03883 0.04257 0.04479 0.04583 0.05056 0.05436 0.05813 0.06343 0.06803 0.06918 0.07215 0.07727 0.08245 0.08577 0.08820 0.09266 0.09604 0.09879 0.09907 0.10221 0.10581 0.11163 0.11347 0.11534 0.12212 0.12365 0.12624 0.13002 0.13888 0.13991 0.14252 0.14512 0.14785 0.14970 0.15126 0.15696 0.16117 0.16214 0.16441 0.16891 0.17633 0.18062 0.18149 0.18245 0.18444 0.19022 0.19289 0.19568 0.19696 0.20017 0.20469 0.20530 0.20819 0.21181 0.21661 0.21755 0.21965 0.22123 0.22275 0.22734 0.22891 0.23141 0.23414 0.23692 0.24088 0.24315 0.24709 0.25023 0.25171 0.25878 0.26107 0.26569 0.26762 0.26799 0.27390 0.27633 0.28178 0.28261 0.28653 0.28806 0.29170 0.29398 0.29832 0.30573 0.30696 0.30976 0.31539 0.31617 0.32045 0.32382 0.32671 0.33084 0.33533 0.33876 0.34314 0.34819 0.35068 0.35543 0.35953 0.36050 0.36384 0.36743 0.37625 0.38082 0.38457 0.38917 0.39556 0.40255 0.40740 0.40992 0.41143 0.41924 0.42354 0.43556 0.43985 0.44459 0.44501 0.45812 0.46027 0.46535 0.47109 0.47879 0.48480 0.49448 0.49867 0.50430 0.50708 0.52075 0.52557 0.52828 0.54030 0.54235 0.55263 0.56093 0.56706 0.57408 0.57905 0.58083 0.59200 0.59524 0.60126 0.60989 0.61777 0.62114 0.62764 0.62978 0.63959 0.65331 0.65576 0.65682 0.66402 0.66819 0.67066 0.68537 0.68992 0.69351 0.69964 0.70567 0.71377 0.71982 0.72658 0.73547 0.74535 0.74951 0.76034 0.76653 0.78088 0.79082 0.80635 0.81369 0.82527 0.82903 0.84310 0.84598 0.85369 0.85975 0.86599 0.86930 0.87605 0.88181 0.88417 0.88637 0.89238 0.89395 0.89819 0.90577 0.90883 0.91169 0.92195 0.93535 0.93974 0.95168 0.95967 0.96187 0.96342 0.96661 0.97168 0.97995 0.99062 0.99982 1.00874 1.01992 1.03046 1.03810 1.04483 1.05140 1.05578 1.05865 1.06338 1.06689 1.07299 1.08662 1.09423 1.10987 1.11595 1.13154 1.13925 1.15661 1.16406 1.17331 1.17724 1.17973 1.18989 1.20235 1.20877 1.21133 1.22035 1.22651 1.24029 1.24429 1.25235 1.25510 1.26749 1.27762 1.28573 1.29778 1.32281 1.32659 1.33699 1.35717 1.36756 1.38492 1.40503 1.41518 1.43425 1.43679 1.43782 1.46634 1.47056 1.48169 1.48709 1.49644 1.50385 1.51584 1.51890 1.52628 1.54067 1.54078 1.55396 1.55696 1.56158 1.57150 1.58951 1.59628 1.60047 1.60791 1.63145 1.63629 1.65471 1.66291 1.67933 1.68637 1.70263 1.71244 1.72525 1.75039 1.75323 1.76301 1.76641 1.77917 1.78980 1.80756 1.82082 1.83542 1.86272 1.87086 1.87838 1.88227 1.90014 1.90181 1.90924 1.92067 1.92895 1.93663 1.94220 1.95676 1.95923 1.97347 1.97504 1.98844 1.98970 2.00280 2.00874 2.03066 2.03417 2.04689 2.05270 2.06346 2.08175 2.10950 2.13695 2.16654 2.18371 2.19767 2.21334 2.22474 2.24340 2.26021 2.26793 2.28529 2.29799 2.30573 2.31507 2.32589 2.34379 2.35838 2.40340 2.43226 2.44295 2.45707 2.46574 2.47958 2.50826 2.54583 2.55261 2.56741 2.57154 2.57681 2.60466 2.61551 2.66058 2.66522 2.67247 2.70000 2.70607 2.71694 2.74268 2.74617 2.75661 2.75954 2.76328 2.77246 2.77617 2.78198 2.78759 2.79514 2.81287 2.81747 2.82582 2.83394 2.83943 2.84542 2.85315 2.86028 2.87056 2.88441 2.88935 2.89649 2.90187 2.91309 2.92729 2.94108 2.95455 2.97235 2.97979 3.00582 3.02521 3.05428 3.08106 3.08573 3.11543 3.12341 3.13605 3.16055 3.19408 3.20004 3.25693 3.27075 3.30780 3.32713 3.33893 3.37640 3.38472 3.39037 3.45538 3.49180 3.50650 3.51898 3.55175 3.56545 3.57231 3.60011 3.68489 3.69279 3.71652 3.72888 3.73240 3.74219 3.75527 3.76310 3.77879 3.80451 3.80837 3.82237 3.83579 3.87025 3.91167 3.92796 3.93615 3.94726 3.96768 4.08955 4.09687 4.12023 4.16509 4.17026 4.19022 4.23572 4.35265 4.54344 4.70770 4.74689 4.82883 4.83545 4.91555 4.92862 4.95427 4.98071 5.00542 5.05244 5.06397 5.07708 5.08894 5.10946 5.15970 5.17598 5.32871 5.75928 6.27548 6.30817 6.33797 6.35268 6.38840 6.40477 6.42068 6.48419 6.74950 6.78771 8.19487 9.79695 9.81261 17.36745 17.43343 17.58928 23.45713 23.53089 23.59804 23.89060 23.90283 23.93182 23.94430 24.01953 24.03090 24.08294 24.09682 24.16839 24.18238 25.85095 25.91820 26.20975 26.22761 26.71053 26.72394 35.42693 35.57937 49.87142 49.89092 49.91807 50.01258 66.73691 66.76770 66.82325 189.31336 215.79423 215.81310 1-A. -2.2506 0.6762 -1.2694 2.6709 -196.6295 -200.4772 -155.1693 21.2920 10.8841 8.8481 -12.5375 -16.3852 28.9227 21.2920 10.8841 8.8481 -155.9058 -63.8905 6.8452 -74.6906 119.4413 4.5502 -24.2460 -11.3393 46.8340 -14.6009 -8939.3672 -3848.5458 -2073.3271 610.9707 28.2400 345.4829 66.3457 -22.8147 41.4017 -2310.2542 -1718.3322 -992.5791 -41.0885 44.9550 37.5645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9555,3.5862,1.4288;1.9097,-.9869,-2.501;-1.6376,-2.4588,-.2797;-.381,3.3988,-1.2458;-1.2574,2.0685,-2.7162;-2.5231,3.4468,-1.6218;-2.4374,-2.7386,-1.4734;-1.804,-3.2816,.9158;4.236,-.3408,3.2657;5.0484,.4311,1.414;-.0288,-2.6022,-.8209;4.2056,-.2086,2.0426;-1.7924,-.7387,.197;-1.6224,.2294,-.7873;-1.6662,1.5723,-.4323;1.0315,-2.017,-.1051;-2.0079,-.4087,1.5288;-1.8914,1.9151,.9115;-2.0659,.9348,1.8818;2.0023,-1.238,-.7653;1.1502,-2.1996,1.2797;-1.4585,2.6178,-1.5013;3.1149,-.8399,1.3042;3.048,-.655,-.0732;2.1778,-1.6064,1.9909;-1.4416,-.0515,-1.8165;-.0067,-2.4519,-1.8276;-2.125,-1.1755,2.2824;-2.2363,1.2175,2.9118;.4303,-2.8165,1.7988;3.7853,-.056,-.5878;2.2573,-1.7492,3.0589; 0.000000 7.162120 0.000000 6.289773 4.436696 0.000000 3.109316 5.104599 6.068254 0.000000 4.468984 4.405988 5.155346 2.167941 0.000000 3.106031 6.330889 6.120510 2.175380 2.167794 0.000000 6.975502 4.798146 1.463865 6.476767 5.103472 6.187750 0.000000 6.888518 5.543663 1.460791 7.164145 6.489516 7.226803 2.530661 0.000000 7.558433 6.251729 7.180221 7.460220 8.471510 9.160690 8.528990 7.117076 0.000000 7.681727 5.214335 7.478177 6.734956 7.713847 8.696960 8.626816 7.809511 2.164413 0.000000 6.860675 3.031465 1.703484 6.026311 5.188216 6.591888 2.499224 2.574724 6.324740 6.322432 0.000000 7.261978 5.149852 6.678290 6.698043 7.594515 8.489085 7.930503 6.843143 1.230621 1.230743 5.644314 0.000000 4.499782 4.587655 1.791643 4.603520 4.080829 4.621624 2.684384 2.642579 6.776264 7.046034 2.760297 6.297916 0.000000 4.036010 4.110044 2.735740 3.434588 2.690070 3.443674 3.153455 3.906456 7.146531 7.027519 3.249454 6.493517 1.390954 0.000000 2.757352 4.859653 4.034074 2.376909 2.372685 2.379628 4.501404 5.039491 7.222983 7.056701 4.500957 6.616269 2.398434 1.389683 0.000000 6.532276 2.751903 2.711096 5.712055 5.361836 6.692435 3.798257 3.268295 4.943741 4.943299 1.406774 4.237616 3.114515 3.543361 4.502018 0.000000 3.996451 5.649903 2.758739 4.984224 4.971939 5.005608 3.824423 2.944602 6.481352 7.107028 3.774825 6.237920 1.388924 2.433079 2.808402 3.807142 0.000000 1.750415 5.875033 4.540334 3.022752 3.685969 3.026975 5.257705 5.197434 6.940943 7.114480 5.184302 6.554644 2.750104 2.408296 1.405076 5.003900 2.407232 0.000000 2.692065 6.221533 4.046188 4.323474 4.804241 4.335180 4.988876 4.333496 6.577016 7.147481 4.895350 6.376966 2.390350 2.796042 2.433355 4.717517 1.390278 1.390280 0.000000 6.614398 1.756249 3.869722 5.235515 5.036368 6.569581 4.739624 4.635738 4.695050 4.100515 2.447260 3.714622 3.946502 3.910518 4.633177 1.408915 4.693808 5.283443 5.317714 0.000000 6.568246 4.042481 3.204803 6.329653 6.323049 7.334337 4.554241 3.167093 4.113604 4.704786 2.442228 3.725802 3.459114 4.226067 5.008997 1.401811 3.639024 5.130059 4.530986 2.415114 0.000000 3.125724 5.033693 5.224579 1.355066 1.348418 1.354644 5.445222 6.384709 7.994053 7.457874 5.454866 7.254633 3.776449 2.498234 1.509630 5.443471 4.317780 2.550115 3.827117 5.233143 6.143807 0.000000 6.731556 3.994248 5.264570 6.057243 6.613640 7.663117 6.492170 5.505287 2.313745 2.316509 4.183785 1.460609 5.031675 5.287684 5.629644 2.777047 5.145760 5.727753 5.506690 2.383132 2.389422 6.382966 0.000000 6.728926 2.701854 5.025023 5.437493 5.739345 7.089400 6.032528 5.605246 3.557875 2.719050 3.717070 2.452735 4.848656 4.806740 5.226235 2.433516 5.309318 5.654482 5.701017 1.382871 2.796016 5.749712 1.391411 0.000000 6.660554 4.542407 4.521027 6.486623 6.889391 7.790037 5.880794 4.451627 2.731893 3.567225 3.710343 2.463461 4.442300 5.052755 5.545525 2.423992 4.378129 5.488619 4.947614 2.786277 1.383346 6.577425 1.391844 2.433740 0.000000 4.901909 3.546069 2.862716 3.654467 2.310391 3.666819 2.886169 4.246194 7.625456 7.265586 3.081122 6.841626 2.156233 1.082138 2.145516 3.592846 3.411663 3.392992 3.878126 3.791147 4.573617 2.687927 5.578681 4.853798 5.478528 0.000000 7.131654 2.504473 2.248555 5.891482 4.773741 6.416342 2.473105 3.383052 6.956938 6.661350 1.018116 6.144417 3.197352 3.298894 4.571147 2.057696 4.409660 5.488762 5.428606 2.576409 3.325271 5.283618 4.706481 3.954425 4.479725 2.796626 0.000000 4.840579 6.260655 2.906678 6.034468 6.021898 6.063574 4.080081 2.531011 6.490469 7.402247 4.007486 6.408512 2.156538 3.413124 3.889858 4.046215 1.081532 3.389120 2.148826 5.130942 3.574994 5.399117 5.340919 5.707841 4.334106 4.304862 4.796743 0.000000 2.808717 7.165739 4.905029 5.048429 5.775614 5.060181 5.909436 4.940898 6.666676 7.478574 5.778950 6.654912 3.375516 3.877671 3.410905 5.499322 2.146959 2.146345 1.081664 6.125037 5.080172 4.694867 5.954167 6.351417 5.320412 4.959763 6.395166 2.476919 0.000000 6.842695 4.901465 2.953683 6.968310 6.862720 7.723382 4.351660 2.447071 4.771237 5.658818 2.668174 4.594944 3.438540 4.492061 5.351113 2.150639 3.437285 5.344676 4.506648 3.396624 1.080833 6.632456 3.370217 3.876649 2.134224 4.921296 3.670742 3.075055 4.962100 0.000000 7.091415 2.836305 5.939323 5.452181 5.871364 7.289297 6.833904 6.626079 3.890168 2.416579 4.591715 2.668076 5.673822 5.418875 5.691573 3.414877 6.177758 6.193385 6.427811 2.146539 3.876340 5.956567 2.154900 1.080353 3.411369 5.369306 4.653611 6.664999 7.080131 4.956958 0.000000 6.990755 5.622709 5.178826 7.210617 7.764065 8.471046 6.600093 4.841027 2.437588 3.905138 4.583268 2.683717 5.060846 5.810339 6.214081 3.403676 4.725447 5.937182 5.222989 3.866637 2.143378 7.326203 2.154326 3.410655 1.080403 6.350864 5.431146 4.487347 5.386569 2.462727 4.301139 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2403,-2.4215,-1.584;1.4652,.5861,2.9002;-.0921,2.9218,-.5354;-2.4794,-2.3002,1.4283;-2.8019,-.3704,2.3622;-4.3221,-1.2039,1.0607;-.8598,3.8648,.2797;.4942,3.3629,-1.7986;4.3148,-2.6394,-1.634;4.1276,-3.1721,.4555;1.1614,2.4112,.4989;3.9383,-2.403,-.4865;-1.0421,1.435,-.8467;-1.656,.8138,.2359;-2.3394,-.3795,.035;1.8642,1.2179,.2517;-1.0902,.9029,-2.1288;-2.3996,-.9208,-1.2602;-1.7858,-.2834,-2.3326;2.074,.2796,1.2816;2.3764,.9369,-1.0225;-2.9843,-1.0603,1.2181;3.2308,-1.1504,-.2336;2.7607,-.8984,1.0515;3.0474,-.246,-1.2756;-1.5932,1.2396,1.2288;.867,2.5485,1.4638;-.5957,1.3936,-2.9561;-1.841,-.716,-3.3224;2.2488,1.6574,-1.8181;2.9131,-1.6135,1.8468;3.4338,-.4553,-2.2626; 0.1985432 0.1374192 0.1158552 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= 612 606 607 612 612 MxSgAt= 32 MxSgA2= 32. 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= 616 RedAO= T EigKep= 1.23D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.33D-07 NBFU= 613 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 617 618 618 618 MxSgAt= 32 MxSgA2= 32. 1 -8.85447310e-01 2.66030966e-01 -4.99438181e-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 17 17 16 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.002314295 0.013896109 0.006854487 0.000982215 0.001031018 -0.014243203 0.002430203 0.007359453 0.001954914 0.012139842 0.012071412 0.001212456 0.002590183 -0.005243181 -0.014368968 -0.013719550 0.009271357 -0.002286011 -0.008350881 -0.004767941 -0.014691010 -0.001529029 -0.009270439 0.011514111 -0.000026115 0.000496536 0.031943864 0.026288441 0.009542892 -0.015115465 0.003094126 -0.006539123 -0.005848479 -0.017118329 -0.006365518 -0.011126858 -0.002608160 0.002924768 0.000862343 0.001596999 -0.002008399 -0.005864841 0.000279849 -0.001908327 0.000358892 0.002047885 -0.000055700 0.002736850 -0.000237218 -0.002782515 0.005785985 0.000637132 -0.004416581 -0.000786551 -0.000739113 -0.000768701 0.004904635 0.001302986 0.000991074 0.005042879 -0.002285572 -0.001566145 0.004983889 -0.000027254 -0.012040164 0.006944866 -0.003266707 -0.001156012 -0.002497116 0.003400136 0.001579136 -0.004030556 -0.003373073 -0.001444349 0.005285523 -0.000255431 0.000585590 0.000047687 -0.001786152 0.000652494 -0.000213896 0.000410006 -0.001497541 -0.000562560 -0.000141592 0.000776378 0.000583817 -0.001950826 -0.000275365 -0.001242225 0.000604155 0.000274614 0.001246750 0.001925137 0.000653170 0.000613789 0.031943864 0.007185259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2528.43282928140 -2528.43283086448 -0.000001583072 -2528.43283086978 -0.000000005301 -2528.43283088027 -0.000000010493 -2528.43283088188 -0.000000001605 -2528.43283088263 -0.000000000756 -2528.43283088273 -0.000000000096 -2528.43283088268 0.000000000045 -2528.43283088246 0.000000000224 -2528.43283088237 0.000000000085 -2528.43283088 10 2.521473464482e+03 -1.162889178752e+04 3.748854517451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 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) PT66700S 2023-01-26T00:24:16.000 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.473731 0.358756 0.738341 -0.046923 -0.147812 -0.051860 -0.209286 -0.244364 -0.087349 -0.094372 -0.243749 -0.135420 0.203424 -0.144524 -1.739035 0.127582 -0.357653 0.493912 -0.434383 0.103075 0.066688 0.843715 -0.282775 -0.315287 -0.416924 0.212308 0.326941 0.211895 0.200346 0.194845 0.205084 0.191073 -0.00000 -101.57980 -101.57815 -89.10409 -24.73225 -24.72829 -24.72828 -19.17953 -19.17948 -19.15500 -19.15494 -14.57459 -14.38570 -10.45271 -10.27911 -10.26999 -10.26885 -10.25334 -10.24301 -10.24053 -10.22913 -10.22217 -10.22057 -10.21357 -10.21345 -10.20740 -9.49445 -9.49287 -8.16540 -7.25908 -7.25765 -7.24912 -7.24901 -7.24775 -7.24705 -6.12840 -6.12786 -6.12619 -1.33695 -1.25507 -1.24945 -1.24591 -1.15938 -1.07948 -1.04892 -0.98526 -0.93360 -0.91724 -0.88202 -0.87990 -0.82503 -0.82013 -0.79235 -0.77502 -0.73772 -0.73100 -0.69411 -0.66570 -0.65674 -0.64111 -0.62243 -0.61519 -0.61224 -0.59805 -0.58134 -0.57123 -0.55869 -0.55760 -0.54219 -0.53812 -0.52295 -0.51121 -0.50187 -0.49389 -0.49294 -0.48789 -0.47852 -0.47470 -0.46367 -0.45869 -0.44879 -0.44771 -0.44256 -0.43845 -0.43309 -0.42568 -0.42285 -0.40061 -0.39977 -0.38501 -0.37919 -0.36535 -0.36482 -0.35925 -0.35064 -0.35031 -0.34313 -0.34205 -0.34002 -0.33795 -0.32219 -0.30339 -0.28597 -0.28375 -0.26750 -0.11932 -0.07664 -0.06319 -0.04413 -0.02901 -0.01112 -0.00726 -0.00177 0.01277 0.01679 0.02122 0.03063 0.03386 0.03829 0.04036 0.04332 0.04385 0.04920 0.05321 0.05785 0.05934 0.06671 0.06915 0.07181 0.07331 0.07496 0.08096 0.08831 0.09168 0.09654 0.09785 0.09994 0.10268 0.10509 0.10805 0.11151 0.11464 0.11921 0.12179 0.12636 0.12870 0.13594 0.13882 0.14272 0.14309 0.14426 0.14872 0.15052 0.15433 0.15734 0.16061 0.16070 0.16680 0.17404 0.17498 0.17949 0.18251 0.18580 0.18765 0.19167 0.19471 0.19603 0.19983 0.20166 0.20403 0.20694 0.20974 0.21252 0.21522 0.21742 0.22159 0.22185 0.22649 0.22721 0.22960 0.23401 0.23661 0.23936 0.24048 0.24536 0.24961 0.25158 0.25378 0.25551 0.25679 0.26508 0.26686 0.27235 0.27365 0.27600 0.27865 0.28097 0.28830 0.28917 0.29273 0.29756 0.30028 0.30549 0.30843 0.31296 0.31382 0.31966 0.32141 0.32367 0.32617 0.33168 0.33588 0.33809 0.34173 0.34428 0.34792 0.35069 0.35621 0.36119 0.36428 0.37003 0.37132 0.38009 0.38182 0.38956 0.39431 0.40028 0.40364 0.40930 0.41233 0.41777 0.42673 0.43579 0.43828 0.44610 0.44711 0.45647 0.46158 0.46503 0.47392 0.48365 0.48792 0.49638 0.50859 0.51020 0.51709 0.52064 0.52468 0.52965 0.53140 0.54165 0.54964 0.56893 0.57071 0.57276 0.57739 0.57972 0.58972 0.59955 0.60708 0.61447 0.62208 0.62762 0.63123 0.63605 0.64248 0.64742 0.65339 0.65633 0.65788 0.66483 0.68033 0.68613 0.68908 0.69208 0.69565 0.70906 0.71431 0.72137 0.72257 0.73845 0.74583 0.74651 0.75595 0.77055 0.77644 0.79637 0.80164 0.81817 0.82464 0.83562 0.83892 0.84473 0.85365 0.85913 0.86101 0.86732 0.87509 0.87874 0.88053 0.88323 0.88466 0.89004 0.90392 0.90617 0.91019 0.91652 0.92258 0.93608 0.94007 0.95103 0.95516 0.95835 0.96689 0.97103 0.97665 0.98056 0.99459 0.99999 1.00648 1.01475 1.02922 1.03647 1.04480 1.04731 1.05147 1.05712 1.06060 1.06827 1.07476 1.08906 1.09266 1.10607 1.11774 1.12054 1.14042 1.16362 1.16572 1.16923 1.17445 1.18035 1.19129 1.19849 1.20394 1.20801 1.21847 1.22227 1.22479 1.24032 1.24717 1.25253 1.26494 1.26971 1.28751 1.30140 1.30471 1.33104 1.35293 1.36370 1.37432 1.39690 1.40280 1.41698 1.43362 1.44218 1.44736 1.46975 1.47469 1.48093 1.48780 1.49214 1.49328 1.51596 1.52007 1.53160 1.53743 1.54201 1.55228 1.55555 1.56439 1.57026 1.58243 1.59885 1.60208 1.60950 1.62128 1.63134 1.65354 1.65831 1.67535 1.68270 1.68733 1.70874 1.71477 1.73201 1.73661 1.74727 1.76671 1.76921 1.77730 1.78959 1.80822 1.81891 1.85522 1.86464 1.86977 1.88161 1.89260 1.90030 1.90518 1.91438 1.92211 1.93070 1.93573 1.94678 1.95089 1.96600 1.97608 1.98224 1.98824 1.99565 2.00877 2.01089 2.02897 2.03300 2.04182 2.05224 2.08619 2.11094 2.11915 2.16047 2.17418 2.18840 2.20349 2.21769 2.24228 2.24463 2.25530 2.28699 2.29596 2.30326 2.31488 2.32475 2.33432 2.34571 2.39882 2.43214 2.44350 2.45302 2.46046 2.47469 2.50132 2.54151 2.54468 2.54739 2.55119 2.55895 2.60265 2.61256 2.65307 2.66371 2.68347 2.69013 2.69929 2.70876 2.73409 2.74751 2.75307 2.76144 2.76319 2.77386 2.77668 2.78221 2.79085 2.79228 2.80485 2.81070 2.81732 2.82843 2.83493 2.83757 2.84329 2.85638 2.86822 2.87646 2.88375 2.88798 2.88954 2.89953 2.91572 2.92546 2.94537 2.96203 2.98189 2.99097 3.01027 3.03591 3.07505 3.07938 3.10137 3.10515 3.11833 3.13337 3.17522 3.18422 3.23611 3.24979 3.28226 3.28776 3.33582 3.34026 3.34243 3.37783 3.44145 3.47396 3.49242 3.49610 3.54015 3.54704 3.55468 3.58341 3.67175 3.67553 3.69639 3.72676 3.73110 3.73526 3.75580 3.75909 3.76262 3.77708 3.80143 3.81216 3.82149 3.85319 3.89502 3.90583 3.91741 3.95282 3.96717 4.07959 4.09055 4.10036 4.15339 4.15498 4.15677 4.19920 4.33052 4.51798 4.68572 4.70566 4.81308 4.82098 4.89402 4.89724 4.93201 4.97271 4.99701 5.04927 5.05242 5.07079 5.08760 5.10044 5.13970 5.15642 5.30337 5.72504 6.23745 6.30561 6.34894 6.35839 6.38904 6.39859 6.41830 6.48043 6.71417 6.75774 8.16260 9.79774 9.80188 17.35530 17.43464 17.55283 23.44633 23.52552 23.58825 23.88263 23.88455 23.91611 23.92845 23.99447 24.00534 24.06016 24.07347 24.14241 24.15611 25.86765 25.99071 26.18950 26.27403 26.70019 26.74682 35.38042 35.55295 49.86013 49.87758 49.90480 49.98224 66.73717 66.76824 66.82200 189.27641 215.79622 215.80162 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.500158 0.165306 0.536312 -0.053635 -0.140818 -0.059820 -0.192301 -0.220206 -0.085796 -0.085907 -0.171201 -0.152047 0.511127 -0.250522 -1.813220 -1.153668 -0.420548 0.692988 -0.456917 1.389806 -0.033551 0.647956 -0.033611 -0.473229 -0.181745 0.224030 0.292169 0.212936 0.204844 0.196297 0.209408 0.195405 -0.00000 -4.87371589e-01 4.64890752e-01 -5.98938791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2388 1.1816 -1.5224 2.2909 -188.2711 -208.4405 -153.7290 18.6893 10.5897 4.1225 -4.7909 -24.9603 29.7512 18.6893 10.5897 4.1225 -96.3652 -83.4550 1.0198 -73.3952 97.4171 10.0278 -24.2751 -3.1632 40.6782 -17.9778 -6949.5465 -4506.1954 -2114.2371 423.9826 38.7949 367.0799 57.4776 -23.6050 1.1102 -2088.8246 -1466.0445 -1069.6223 -72.9792 62.5403 43.0531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2528.4328309 3.854E-9 8.165E-6 -11.6606527,-2.5714709,14.2321236,-12.5678955,-18.8966939,-0.1079506 C01 [X(C13H7Cl2F3N2O4S1)] -0.8206677 -0.1874094 0.3221247 0.000010492 0.000002197 -0.000001098 0.000003810 -0.000003089 0.000008170 -0.000004554 0.000010186 -0.000002839 0.000017496 0.000003717 0.000001983 0.000016113 0.000007908 -0.000002608 0.000019624 0.000010278 -0.000003862 -0.000003832 0.000011359 -0.000012364 -0.000010134 0.000005104 -0.000009784 -0.000007490 -0.000016183 0.000006900 -0.000002147 -0.000023366 0.000015513 0.000003333 -0.000000989 0.000003280 0.000001355 -0.000006826 0.000016046 -0.000003812 0.000001009 -0.000004413 0.000004006 0.000010773 -0.000005878 0.000008334 0.000007976 -0.000006207 -0.000010463 -0.000003091 -0.000006093 -0.000000867 0.000007679 -0.000005834 0.000006377 0.000009297 -0.000001662 -0.000000423 0.000005331 -0.000003679 -0.000001736 -0.000006964 0.000001556 -0.000009054 -0.000002836 0.000000116 0.000009656 0.000006295 0.000005230 -0.000012903 -0.000016781 -0.000000361 0.000003045 -0.000006864 0.000009381 -0.000006646 -0.000009126 0.000005459 0.000006782 0.000006341 -0.000004005 -0.000003500 0.000004950 -0.000002961 -0.000008671 0.000005322 -0.000006996 -0.000001726 0.000005065 -0.000004456 -0.000014021 -0.000002933 -0.000001689 0.000003111 -0.000011549 0.000009990 -0.000011552 -0.000010191 0.000003167 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9555,3.5862,1.4288;1.9097,-.9869,-2.501;-1.6376,-2.4588,-.2797;-.381,3.3988,-1.2458;-1.2574,2.0685,-2.7162;-2.5231,3.4468,-1.6218;-2.4374,-2.7386,-1.4734;-1.804,-3.2816,.9158;4.236,-.3408,3.2657;5.0484,.4311,1.414;-.0288,-2.6022,-.8209;4.2056,-.2086,2.0426;-1.7924,-.7387,.197;-1.6224,.2294,-.7873;-1.6662,1.5723,-.4323;1.0315,-2.017,-.1051;-2.0079,-.4087,1.5288;-1.8914,1.9151,.9116;-2.0659,.9348,1.8818;2.0023,-1.238,-.7653;1.1502,-2.1996,1.2797;-1.4585,2.6178,-1.5013;3.1149,-.8399,1.3042;3.048,-.655,-.0732;2.1778,-1.6064,1.9909;-1.4416,-.0515,-1.8165;-.0067,-2.4519,-1.8276;-2.125,-1.1755,2.2824;-2.2363,1.2175,2.9118;.4303,-2.8165,1.7988;3.7853,-.056,-.5878;2.2573,-1.7492,3.0589; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization flusulfamide CONF28 water EM64L-G16RevC.01 90 C1[X(C13H7Cl2F3N2O4S)] 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9555,3.5862,1.4288;1.9097,-.9869,-2.501;-1.6376,-2.4588,-.2797;-.381,3.3988,-1.2458;-1.2574,2.0685,-2.7162;-2.5231,3.4468,-1.6218;-2.4374,-2.7386,-1.4734;-1.804,-3.2816,.9158;4.236,-.3408,3.2657;5.0484,.4311,1.414;-.0288,-2.6022,-.8209;4.2056,-.2086,2.0426;-1.7924,-.7387,.197;-1.6224,.2294,-.7873;-1.6662,1.5723,-.4323;1.0315,-2.017,-.1051;-2.0079,-.4087,1.5288;-1.8914,1.9151,.9115;-2.0659,.9348,1.8818;2.0023,-1.238,-.7653;1.1502,-2.1996,1.2797;-1.4585,2.6178,-1.5013;3.1149,-.8399,1.3042;3.048,-.655,-.0732;2.1778,-1.6064,1.9909;-1.4416,-.0515,-1.8165;-.0067,-2.4519,-1.8276;-2.125,-1.1755,2.2824;-2.2363,1.2175,2.9118;.4303,-2.8165,1.7988;3.7853,-.056,-.5878;2.2573,-1.7492,3.0589; Optimization flusulfamide CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gaussian/water/CONF28/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 1 2 3 3 3 3 4 5 6 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 23 23 24 25 18 20 7 8 11 13 22 22 22 12 12 16 27 23 14 17 15 26 18 22 20 21 19 28 19 29 24 25 30 24 25 31 32 1.7504 1.7562 1.4639 1.4608 1.7035 1.7916 1.3551 1.3484 1.3546 1.2306 1.2307 1.4068 1.0181 1.4606 1.391 1.3889 1.3897 1.0821 1.4051 1.5096 1.4089 1.4018 1.3903 1.0815 1.3903 1.0817 1.3829 1.3833 1.0808 1.3914 1.3918 1.0804 1.0804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 11 3 3 16 9 9 10 3 3 14 13 13 15 14 14 18 11 11 20 13 13 19 1 1 15 17 17 18 2 2 16 16 16 25 4 4 4 5 5 6 12 12 24 20 20 23 21 21 23 3 3 3 3 3 3 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 11 13 11 13 13 16 27 27 10 23 23 14 17 17 15 26 26 18 22 22 20 21 21 19 28 28 15 19 19 18 29 29 16 24 24 25 30 30 5 6 15 6 15 15 24 25 25 23 31 31 23 32 32 119.8305 103.9386 110.6872 108.6731 108.2511 104.2971 121.0095 108.7955 115.1754 123.1293 118.3235 118.547 117.9949 119.7755 122.1484 119.2079 120.8467 119.9378 119.0192 118.9501 122.0286 120.7204 120.8146 118.4645 118.6522 121.0999 120.2475 121.4271 117.5397 121.0325 119.9339 120.0605 120.0024 120.39 118.3063 121.3037 120.9914 119.4958 119.5123 106.6248 106.7983 112.0284 106.6384 112.111 112.2485 118.613 119.4336 121.9534 118.4105 120.7589 120.8219 118.8564 120.4121 120.7257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 8 8 13 13 7 7 8 8 11 11 3 3 27 27 9 9 10 10 3 3 17 17 3 3 14 14 13 13 26 26 14 14 22 22 14 14 14 18 18 18 11 11 21 21 11 11 20 20 13 13 28 28 1 1 15 15 2 2 16 16 16 16 30 30 12 12 25 25 12 12 24 24 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 23 23 23 23 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 16 27 16 27 16 27 14 17 14 17 14 17 20 21 20 21 24 25 24 25 15 26 15 26 19 28 19 28 18 22 18 22 1 19 1 19 4 5 6 4 5 6 2 24 2 24 25 30 25 30 18 29 18 29 17 29 17 29 23 31 23 31 23 32 23 32 20 31 20 31 21 32 21 32 160.0919 23.3014 -71.2345 151.975 44.0603 -92.7302 -48.9044 134.3028 177.9062 1.1134 62.3153 -114.4775 -131.669 48.5933 2.5903 -177.1473 177.7572 -2.3404 -2.1247 177.7777 -176.5968 2.401 0.1152 179.113 177.2172 -2.5326 0.5622 -179.1876 -0.4753 179.0093 -179.4824 0.0022 179.8748 0.1641 0.4067 -179.304 -119.4222 0.4136 120.4218 60.0462 179.882 -60.1098 -0.2242 179.8702 179.5195 -0.386 -178.8431 1.4214 1.4134 -178.3221 -0.8684 179.7762 178.8836 -0.4718 -179.2019 0.1539 0.5197 179.8755 179.2764 0.3422 -0.8162 -179.7504 -1.1964 179.6759 178.539 -0.5887 -179.0452 -0.1117 1.0551 179.9886 -179.9595 -0.8346 -0.0605 179.0643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00152 0.00427 0.00564 0.00934 0.01204 0.01265 0.01450 0.01638 0.01721 0.01741 0.01866 0.01916 0.01967 0.02048 0.02307 0.02391 0.02432 0.02669 0.02736 0.02752 0.02793 0.03325 0.03507 0.10768 0.10909 0.11099 0.11202 0.11389 0.11399 0.11703 0.11768 0.12054 0.12256 0.12435 0.12773 0.14834 0.15477 0.15933 0.16214 0.16946 0.17439 0.18562 0.18740 0.19802 0.20124 0.20380 0.21371 0.22266 0.22602 0.23492 0.23623 0.23809 0.24127 0.24726 0.25197 0.25339 0.26917 0.27575 0.32211 0.32379 0.32957 0.35133 0.35568 0.36173 0.36239 0.36503 0.36653 0.36676 0.37794 0.38397 0.39000 0.40567 0.42233 0.43477 0.43928 0.45125 0.45980 0.46837 0.47106 0.48500 0.48945 0.49276 0.50883 0.51302 0.51750 0.51844 0.56142 0.57841 0.73780 Angle between quadratic step and forces= 73.91 degrees. 1 2 0.00043552 0.00000025 0.00000023 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 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 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 3.30780 3.31883 2.76630 2.76049 3.21912 3.38571 2.56070 2.54814 2.55991 2.32554 2.32577 2.65842 1.92396 2.76015 2.62852 2.62469 2.62612 2.04494 2.65521 2.85279 2.66246 2.64904 2.62725 2.04380 2.62725 2.04405 2.61325 2.61415 2.04248 2.62939 2.63020 2.04157 2.04167 2.09144 1.81407 1.93186 1.89670 1.88934 1.82033 2.11201 1.89884 2.01019 2.14901 2.06514 2.06904 2.05940 2.09048 2.13189 2.08057 2.10917 2.09331 2.07728 2.07607 2.12980 2.10697 2.10861 2.06760 2.07087 2.11359 2.09871 2.11930 2.05146 2.11242 2.09324 2.09545 2.09444 2.10120 2.06483 2.11715 2.11170 2.08560 2.08588 1.86095 1.86398 1.95526 1.86119 1.95671 1.95911 2.07019 2.08451 2.12849 2.06665 2.10764 2.10874 2.07444 2.10159 2.10706 2.79413 0.40669 -1.24328 2.65246 0.76900 -1.61845 -0.85354 2.34403 3.10505 0.01943 1.08761 -1.99801 -2.29806 0.84811 0.04521 -3.09180 3.10245 -0.04085 -0.03708 3.10281 -3.08220 0.04191 0.00201 3.12611 3.09302 -0.04420 0.00981 -3.12741 -0.00830 3.12430 -3.13256 0.00004 3.13941 0.00286 0.00710 -3.12944 -2.08431 0.00722 2.10176 1.04800 3.13953 -1.04911 -0.00391 3.13933 3.13321 -0.00674 -3.12140 0.02481 0.02467 -3.11231 -0.01516 3.13769 3.12211 -0.00823 -3.12766 0.00269 0.00907 3.13942 3.12896 0.00597 -0.01425 -3.13724 -0.02088 3.13594 3.11609 -0.01027 -3.12493 -0.00195 0.01841 3.14139 -3.14089 -0.01457 -0.00106 3.12526 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00017 -0.00007 -0.00017 -0.00007 -0.00016 -0.00006 0.00001 0.00011 -0.00002 0.00009 -0.00001 0.00010 -0.00013 -0.00012 -0.00024 -0.00023 -0.00124 -0.00124 -0.00128 -0.00128 0.00011 0.00007 0.00000 -0.00003 -0.00011 -0.00011 0.00000 -0.00000 0.00001 -0.00005 0.00005 -0.00001 -0.00005 -0.00003 0.00002 0.00003 0.00014 0.00012 0.00013 0.00008 0.00006 0.00007 0.00012 0.00008 0.00010 0.00007 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00005 0.00002 0.00003 0.00001 -0.00011 -0.00005 -0.00007 -0.00001 -0.00005 0.00001 -0.00006 0.00001 0.00001 -0.00005 0.00002 -0.00005 0.00005 -0.00002 0.00005 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00017 -0.00007 -0.00017 -0.00007 -0.00016 -0.00006 0.00001 0.00011 -0.00002 0.00009 -0.00001 0.00010 -0.00013 -0.00012 -0.00024 -0.00023 -0.00124 -0.00124 -0.00128 -0.00128 0.00011 0.00007 0.00000 -0.00003 -0.00011 -0.00011 0.00000 -0.00000 0.00001 -0.00005 0.00005 -0.00001 -0.00005 -0.00003 0.00002 0.00003 0.00014 0.00012 0.00013 0.00008 0.00006 0.00007 0.00012 0.00008 0.00010 0.00007 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00005 0.00002 0.00003 0.00001 -0.00011 -0.00005 -0.00007 -0.00001 -0.00005 0.00001 -0.00006 0.00001 0.00001 -0.00005 0.00002 -0.00005 0.00005 -0.00002 0.00005 -0.00002 3.30779 3.31881 2.76631 2.76049 3.21914 3.38569 2.56072 2.54815 2.55989 2.32553 2.32576 2.65839 1.92396 2.76018 2.62853 2.62469 2.62612 2.04495 2.65521 2.85278 2.66246 2.64905 2.62724 2.04380 2.62725 2.04405 2.61325 2.61414 2.04248 2.62938 2.63020 2.04157 2.04167 2.09145 1.81406 1.93186 1.89669 1.88936 1.82032 2.11202 1.89879 2.01016 2.14902 2.06513 2.06903 2.05939 2.09049 2.13189 2.08057 2.10916 2.09332 2.07728 2.07607 2.12980 2.10696 2.10862 2.06760 2.07088 2.11359 2.09871 2.11931 2.05145 2.11242 2.09324 2.09545 2.09444 2.10119 2.06484 2.11715 2.11170 2.08560 2.08588 1.86094 1.86398 1.95525 1.86119 1.95671 1.95913 2.07018 2.08450 2.12851 2.06664 2.10765 2.10874 2.07443 2.10160 2.10706 2.79396 0.40661 -1.24345 2.65239 0.76884 -1.61851 -0.85354 2.34414 3.10503 0.01952 1.08760 -1.99791 -2.29819 0.84800 0.04497 -3.09203 3.10120 -0.04209 -0.03836 3.10153 -3.08209 0.04198 0.00201 3.12608 3.09291 -0.04431 0.00981 -3.12742 -0.00828 3.12425 -3.13251 0.00003 3.13936 0.00283 0.00711 -3.12941 -2.08417 0.00734 2.10189 1.04808 3.13959 -1.04905 -0.00380 3.13941 3.13331 -0.00667 -3.12142 0.02480 0.02467 -3.11231 -0.01517 3.13769 3.12209 -0.00823 -3.12762 0.00271 0.00910 3.13943 3.12885 0.00593 -0.01432 -3.13725 -0.02094 3.13595 3.11604 -0.01026 -3.12491 -0.00200 0.01843 3.14134 -3.14084 -0.01459 -0.00101 3.12524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.003099 0.000436 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.134610e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 641 A 616 A 616 1004 641 104 104 2830.1601114087 32 32 32 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 -0.0438788839 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.162120 0.000000 6.289773 4.436696 0.000000 3.109316 5.104599 6.068254 0.000000 4.468984 4.405988 5.155346 2.167941 0.000000 3.106031 6.330889 6.120510 2.175380 2.167794 0.000000 6.975502 4.798146 1.463865 6.476767 5.103472 6.187750 0.000000 6.888518 5.543663 1.460791 7.164145 6.489516 7.226803 2.530661 0.000000 7.558433 6.251729 7.180221 7.460220 8.471510 9.160690 8.528990 7.117076 0.000000 7.681727 5.214335 7.478177 6.734956 7.713847 8.696960 8.626816 7.809511 2.164413 0.000000 6.860675 3.031465 1.703484 6.026311 5.188216 6.591888 2.499224 2.574724 6.324740 6.322432 0.000000 7.261978 5.149852 6.678290 6.698043 7.594515 8.489085 7.930503 6.843143 1.230621 1.230743 5.644314 0.000000 4.499782 4.587655 1.791643 4.603520 4.080829 4.621624 2.684384 2.642579 6.776264 7.046034 2.760297 6.297916 0.000000 4.036010 4.110044 2.735740 3.434588 2.690070 3.443674 3.153455 3.906456 7.146531 7.027519 3.249454 6.493517 1.390954 0.000000 2.757352 4.859653 4.034074 2.376909 2.372685 2.379628 4.501404 5.039491 7.222983 7.056701 4.500957 6.616269 2.398434 1.389683 0.000000 6.532276 2.751903 2.711096 5.712055 5.361836 6.692435 3.798257 3.268295 4.943741 4.943299 1.406774 4.237616 3.114515 3.543361 4.502018 0.000000 3.996451 5.649903 2.758739 4.984224 4.971939 5.005608 3.824423 2.944602 6.481352 7.107028 3.774825 6.237920 1.388924 2.433079 2.808402 3.807142 0.000000 1.750415 5.875033 4.540334 3.022752 3.685969 3.026975 5.257705 5.197434 6.940943 7.114480 5.184302 6.554644 2.750104 2.408296 1.405076 5.003900 2.407232 0.000000 2.692065 6.221533 4.046188 4.323474 4.804241 4.335180 4.988876 4.333496 6.577016 7.147481 4.895350 6.376966 2.390350 2.796042 2.433355 4.717517 1.390278 1.390280 0.000000 6.614398 1.756249 3.869722 5.235515 5.036368 6.569581 4.739624 4.635738 4.695050 4.100515 2.447260 3.714622 3.946502 3.910518 4.633177 1.408915 4.693808 5.283443 5.317714 0.000000 6.568246 4.042481 3.204803 6.329653 6.323049 7.334337 4.554241 3.167093 4.113604 4.704786 2.442228 3.725802 3.459114 4.226067 5.008997 1.401811 3.639024 5.130059 4.530986 2.415114 0.000000 3.125724 5.033693 5.224579 1.355066 1.348418 1.354644 5.445222 6.384709 7.994053 7.457874 5.454866 7.254633 3.776449 2.498234 1.509630 5.443471 4.317780 2.550115 3.827117 5.233143 6.143807 0.000000 6.731556 3.994248 5.264570 6.057243 6.613640 7.663117 6.492170 5.505287 2.313745 2.316509 4.183785 1.460609 5.031675 5.287684 5.629644 2.777047 5.145760 5.727753 5.506690 2.383132 2.389422 6.382966 0.000000 6.728926 2.701854 5.025023 5.437493 5.739345 7.089400 6.032528 5.605246 3.557875 2.719050 3.717070 2.452735 4.848656 4.806740 5.226235 2.433516 5.309318 5.654482 5.701017 1.382871 2.796016 5.749712 1.391411 0.000000 6.660554 4.542407 4.521027 6.486623 6.889391 7.790037 5.880794 4.451627 2.731893 3.567225 3.710343 2.463461 4.442300 5.052755 5.545525 2.423992 4.378129 5.488619 4.947614 2.786277 1.383346 6.577425 1.391844 2.433740 0.000000 4.901909 3.546069 2.862716 3.654467 2.310391 3.666819 2.886169 4.246194 7.625456 7.265586 3.081122 6.841626 2.156233 1.082138 2.145516 3.592846 3.411663 3.392992 3.878126 3.791147 4.573617 2.687927 5.578681 4.853798 5.478528 0.000000 7.131654 2.504473 2.248555 5.891482 4.773741 6.416342 2.473105 3.383052 6.956938 6.661350 1.018116 6.144417 3.197352 3.298894 4.571147 2.057696 4.409660 5.488762 5.428606 2.576409 3.325271 5.283618 4.706481 3.954425 4.479725 2.796626 0.000000 4.840579 6.260655 2.906678 6.034468 6.021898 6.063574 4.080081 2.531011 6.490469 7.402247 4.007486 6.408512 2.156538 3.413124 3.889858 4.046215 1.081532 3.389120 2.148826 5.130942 3.574994 5.399117 5.340919 5.707841 4.334106 4.304862 4.796743 0.000000 2.808717 7.165739 4.905029 5.048429 5.775614 5.060181 5.909436 4.940898 6.666676 7.478574 5.778950 6.654912 3.375516 3.877671 3.410905 5.499322 2.146959 2.146345 1.081664 6.125037 5.080172 4.694867 5.954167 6.351417 5.320412 4.959763 6.395166 2.476919 0.000000 6.842695 4.901465 2.953683 6.968310 6.862720 7.723382 4.351660 2.447071 4.771237 5.658818 2.668174 4.594944 3.438540 4.492061 5.351113 2.150639 3.437285 5.344676 4.506648 3.396624 1.080833 6.632456 3.370217 3.876649 2.134224 4.921296 3.670742 3.075055 4.962100 0.000000 7.091415 2.836305 5.939323 5.452181 5.871364 7.289297 6.833904 6.626079 3.890168 2.416579 4.591715 2.668076 5.673822 5.418875 5.691573 3.414877 6.177758 6.193385 6.427811 2.146539 3.876340 5.956567 2.154900 1.080353 3.411369 5.369306 4.653611 6.664999 7.080131 4.956958 0.000000 6.990755 5.622709 5.178826 7.210617 7.764065 8.471046 6.600093 4.841027 2.437588 3.905138 4.583268 2.683717 5.060846 5.810339 6.214081 3.403676 4.725447 5.937182 5.222989 3.866637 2.143378 7.326203 2.154326 3.410655 1.080403 6.350864 5.431146 4.487347 5.386569 2.462727 4.301139 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2403,-2.4215,-1.584;1.4652,.5861,2.9002;-.0921,2.9218,-.5354;-2.4794,-2.3002,1.4283;-2.8019,-.3704,2.3622;-4.3221,-1.2039,1.0607;-.8598,3.8648,.2797;.4942,3.3629,-1.7986;4.3148,-2.6394,-1.634;4.1276,-3.1721,.4555;1.1614,2.4112,.4989;3.9383,-2.403,-.4865;-1.0421,1.435,-.8467;-1.656,.8138,.2359;-2.3394,-.3795,.035;1.8642,1.2179,.2517;-1.0902,.9029,-2.1288;-2.3996,-.9208,-1.2602;-1.7858,-.2834,-2.3326;2.074,.2796,1.2816;2.3764,.9369,-1.0225;-2.9843,-1.0603,1.2181;3.2308,-1.1504,-.2336;2.7607,-.8984,1.0515;3.0474,-.246,-1.2756;-1.5932,1.2396,1.2288;.867,2.5485,1.4638;-.5957,1.3936,-2.9561;-1.841,-.716,-3.3224;2.2488,1.6574,-1.8181;2.9131,-1.6135,1.8468;3.4338,-.4553,-2.2626; 0.1985432 0.1374192 0.1158552 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= 616 RedAO= T EigKep= 1.23D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.33D-07 NBFU= 613 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 617 618 618 618 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43283088294 -2528.43283088248 0.000000000459 -2528.43283088 2 2.521473464598e+03 -1.162889178965e+04 3.748854519462e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9887 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.35D-14 1.01D-09 XBig12= 3.51D+02 9.38D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.35D-14 1.01D-09 XBig12= 8.68D+01 3.09D+00. 96 vectors produced by pass 2 Test12= 5.35D-14 1.01D-09 XBig12= 6.57D-01 6.44D-02. 96 vectors produced by pass 3 Test12= 5.35D-14 1.01D-09 XBig12= 4.53D-03 5.75D-03. 96 vectors produced by pass 4 Test12= 5.35D-14 1.01D-09 XBig12= 2.19D-05 3.63D-04. 96 vectors produced by pass 5 Test12= 5.35D-14 1.01D-09 XBig12= 5.47D-08 2.69D-05. 75 vectors produced by pass 6 Test12= 5.35D-14 1.01D-09 XBig12= 1.06D-10 9.10D-07. 6 vectors produced by pass 7 Test12= 5.35D-14 1.01D-09 XBig12= 1.70D-13 2.55D-08. 3 vectors produced by pass 8 Test12= 5.35D-14 1.01D-09 XBig12= 2.82D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 660 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.010 -27.297 384.538 -31.019 11.608 349.996 292.200 -24.258 422.094 -42.426 10.854 412.524 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33449.100S 2023-01-26T01:34:44.000 -101.57980 -101.57815 -89.10409 -24.73225 -24.72829 -24.72828 -19.17953 -19.17948 -19.15500 -19.15494 -14.57459 -14.38570 -10.45271 -10.27911 -10.26999 -10.26885 -10.25334 -10.24301 -10.24053 -10.22913 -10.22217 -10.22057 -10.21357 -10.21345 -10.20740 -9.49445 -9.49287 -8.16540 -7.25908 -7.25765 -7.24912 -7.24901 -7.24775 -7.24705 -6.12840 -6.12786 -6.12619 -1.33695 -1.25507 -1.24945 -1.24591 -1.15938 -1.07948 -1.04892 -0.98526 -0.93360 -0.91724 -0.88202 -0.87990 -0.82503 -0.82013 -0.79235 -0.77502 -0.73772 -0.73100 -0.69411 -0.66570 -0.65674 -0.64111 -0.62243 -0.61519 -0.61224 -0.59805 -0.58134 -0.57123 -0.55869 -0.55760 -0.54219 -0.53812 -0.52295 -0.51121 -0.50187 -0.49389 -0.49294 -0.48789 -0.47852 -0.47470 -0.46367 -0.45869 -0.44879 -0.44771 -0.44256 -0.43845 -0.43309 -0.42568 -0.42285 -0.40061 -0.39977 -0.38501 -0.37919 -0.36535 -0.36482 -0.35925 -0.35064 -0.35031 -0.34313 -0.34205 -0.34002 -0.33795 -0.32219 -0.30339 -0.28597 -0.28375 -0.26750 -0.11932 -0.07664 -0.06319 -0.04413 -0.02901 -0.01112 -0.00726 -0.00177 0.01277 0.01679 0.02122 0.03063 0.03386 0.03829 0.04036 0.04332 0.04385 0.04920 0.05321 0.05785 0.05934 0.06671 0.06915 0.07181 0.07331 0.07496 0.08096 0.08831 0.09168 0.09654 0.09785 0.09994 0.10268 0.10509 0.10805 0.11151 0.11464 0.11921 0.12179 0.12636 0.12870 0.13594 0.13882 0.14272 0.14309 0.14426 0.14872 0.15052 0.15433 0.15734 0.16061 0.16070 0.16680 0.17404 0.17498 0.17949 0.18251 0.18580 0.18765 0.19167 0.19471 0.19603 0.19983 0.20166 0.20403 0.20694 0.20974 0.21252 0.21522 0.21742 0.22159 0.22185 0.22649 0.22721 0.22960 0.23401 0.23661 0.23936 0.24048 0.24536 0.24961 0.25158 0.25378 0.25551 0.25679 0.26508 0.26686 0.27235 0.27365 0.27600 0.27865 0.28097 0.28830 0.28917 0.29273 0.29756 0.30028 0.30549 0.30843 0.31296 0.31382 0.31966 0.32141 0.32367 0.32617 0.33168 0.33588 0.33809 0.34173 0.34428 0.34792 0.35069 0.35621 0.36119 0.36428 0.37003 0.37132 0.38009 0.38182 0.38956 0.39431 0.40028 0.40364 0.40930 0.41233 0.41777 0.42673 0.43579 0.43828 0.44610 0.44711 0.45647 0.46158 0.46503 0.47392 0.48365 0.48792 0.49638 0.50859 0.51020 0.51709 0.52064 0.52468 0.52965 0.53140 0.54165 0.54964 0.56893 0.57071 0.57276 0.57739 0.57972 0.58972 0.59955 0.60708 0.61447 0.62208 0.62762 0.63123 0.63605 0.64248 0.64742 0.65339 0.65633 0.65788 0.66483 0.68033 0.68613 0.68908 0.69208 0.69565 0.70906 0.71431 0.72137 0.72257 0.73845 0.74583 0.74651 0.75595 0.77055 0.77644 0.79637 0.80164 0.81817 0.82464 0.83562 0.83892 0.84473 0.85365 0.85913 0.86101 0.86732 0.87509 0.87874 0.88053 0.88323 0.88466 0.89004 0.90392 0.90617 0.91019 0.91652 0.92258 0.93608 0.94007 0.95103 0.95516 0.95835 0.96689 0.97103 0.97665 0.98056 0.99459 0.99999 1.00648 1.01475 1.02922 1.03647 1.04480 1.04731 1.05147 1.05712 1.06060 1.06827 1.07476 1.08906 1.09266 1.10607 1.11774 1.12054 1.14042 1.16362 1.16572 1.16923 1.17445 1.18035 1.19129 1.19849 1.20394 1.20801 1.21847 1.22227 1.22479 1.24032 1.24717 1.25253 1.26494 1.26971 1.28751 1.30140 1.30471 1.33104 1.35293 1.36370 1.37432 1.39690 1.40280 1.41698 1.43362 1.44218 1.44736 1.46975 1.47469 1.48093 1.48780 1.49214 1.49328 1.51596 1.52007 1.53160 1.53743 1.54201 1.55228 1.55555 1.56439 1.57026 1.58243 1.59885 1.60208 1.60950 1.62128 1.63134 1.65354 1.65831 1.67535 1.68270 1.68733 1.70874 1.71477 1.73201 1.73661 1.74727 1.76671 1.76921 1.77730 1.78959 1.80822 1.81891 1.85522 1.86464 1.86977 1.88161 1.89260 1.90030 1.90518 1.91438 1.92211 1.93070 1.93573 1.94678 1.95089 1.96600 1.97608 1.98224 1.98824 1.99565 2.00877 2.01089 2.02897 2.03300 2.04182 2.05224 2.08619 2.11094 2.11915 2.16047 2.17418 2.18840 2.20349 2.21769 2.24228 2.24463 2.25530 2.28699 2.29596 2.30326 2.31488 2.32475 2.33432 2.34571 2.39882 2.43214 2.44350 2.45302 2.46046 2.47469 2.50132 2.54151 2.54468 2.54739 2.55119 2.55895 2.60265 2.61256 2.65307 2.66371 2.68347 2.69013 2.69929 2.70876 2.73409 2.74751 2.75307 2.76144 2.76319 2.77386 2.77668 2.78221 2.79085 2.79228 2.80485 2.81070 2.81732 2.82843 2.83493 2.83757 2.84329 2.85638 2.86822 2.87646 2.88375 2.88798 2.88954 2.89953 2.91572 2.92546 2.94537 2.96203 2.98189 2.99097 3.01027 3.03591 3.07505 3.07938 3.10137 3.10515 3.11833 3.13337 3.17522 3.18422 3.23611 3.24979 3.28226 3.28776 3.33582 3.34026 3.34243 3.37783 3.44145 3.47396 3.49242 3.49610 3.54015 3.54704 3.55468 3.58341 3.67175 3.67553 3.69639 3.72676 3.73110 3.73526 3.75580 3.75909 3.76262 3.77708 3.80143 3.81216 3.82149 3.85319 3.89502 3.90583 3.91741 3.95282 3.96717 4.07959 4.09055 4.10036 4.15339 4.15498 4.15677 4.19920 4.33052 4.51798 4.68572 4.70566 4.81308 4.82098 4.89402 4.89724 4.93201 4.97271 4.99701 5.04927 5.05242 5.07079 5.08760 5.10044 5.13970 5.15642 5.30337 5.72504 6.23745 6.30561 6.34894 6.35839 6.38904 6.39859 6.41830 6.48043 6.71417 6.75774 8.16260 9.79774 9.80188 17.35530 17.43464 17.55283 23.44633 23.52552 23.58825 23.88263 23.88455 23.91611 23.92845 23.99447 24.00534 24.06016 24.07347 24.14241 24.15611 25.86765 25.99071 26.18950 26.27403 26.70019 26.74682 35.38042 35.55295 49.86013 49.87758 49.90480 49.98224 66.73717 66.76824 66.82200 189.27641 215.79622 215.80162 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.500158 0.165306 0.536312 -0.053635 -0.140818 -0.059820 -0.192301 -0.220206 -0.085796 -0.085907 -0.171201 -0.152047 0.511127 -0.250522 -1.813220 -1.153668 -0.420548 0.692988 -0.456917 1.389806 -0.033551 0.647956 -0.033611 -0.473229 -0.181745 0.224030 0.292169 0.212936 0.204844 0.196297 0.209408 0.195405 -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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C 0.500158 0.165306 0.536312 -0.053635 -0.140818 -0.059820 -0.192301 -0.220206 -0.085796 -0.085907 0.120968 -0.152047 0.511127 -0.026492 -1.813220 -1.153668 -0.207612 0.692988 -0.252073 1.389806 0.162746 0.647956 -0.033611 -0.263821 0.013660 -0.00000 -4.87371596e-01 4.64890809e-01 -5.98938749e-01 2.82010393e+02 -2.72973983e+01 3.84538006e+02 -3.10185302e+01 1.16080093e+01 3.49996204e+02 -15.2186 -7.7039 -4.3561 -0.0005 0.0008 0.0012 13.7728 19.4681 31.8322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3834 17.4819 31.7863 41.5510 47.8896 64.5590 83.6890 101.6240 121.6016 136.0478 166.8900 176.1511 180.4104 200.5642 213.5599 234.8305 261.9382 288.0090 303.1201 310.1259 343.2873 353.6149 372.6702 396.0316 431.6637 437.1661 453.3175 461.9540 463.8834 491.2062 508.7919 527.0496 540.5364 552.7811 568.0608 582.9166 617.8754 630.8012 661.3402 663.4668 718.2592 726.6965 739.0111 740.5539 753.2087 813.7615 830.6995 844.3101 849.2294 862.2037 905.9788 920.2195 929.2061 991.3334 997.2120 1034.6008 1061.1899 1065.2751 1077.7728 1094.9941 1102.0766 1133.3871 1140.9801 1178.3364 1179.2274 1245.2858 1263.9802 1277.2602 1303.0469 1318.2022 1323.7048 1331.0198 1336.2849 1412.8879 1430.9600 1448.3647 1496.3740 1499.0177 1514.8966 1602.5363 1621.2808 1628.5045 1630.7430 3210.5697 3212.0300 3221.1772 3225.0032 3234.1378 3235.7011 3510.0254 12.0906 13.6340 15.0530 16.8253 11.1097 12.3024 10.6455 8.4277 9.1382 7.5003 6.1310 16.6339 19.0066 9.5542 10.2304 15.1119 16.2730 12.5518 14.0406 8.3400 7.1212 7.5834 7.2655 9.0726 7.7670 8.7118 3.7189 5.8309 4.3783 12.4140 6.5482 3.0063 5.0153 4.8917 4.4641 5.7515 7.8245 7.2482 9.0296 7.5220 4.4128 9.5812 4.5904 6.1881 7.5620 3.4044 4.9890 1.5372 2.5357 2.4820 8.2890 1.4644 1.4551 1.3456 1.3544 8.5602 3.1378 11.3501 6.3626 9.5470 10.2430 3.4964 2.1714 1.4548 1.3155 3.9664 3.6211 3.7000 1.9893 1.4568 5.9990 8.0289 4.4306 2.6417 3.4513 2.2933 2.4510 5.2115 2.6243 6.6035 6.8079 6.4197 6.1389 1.0926 1.0913 1.0909 1.0957 1.0934 1.0954 1.0760 0.0005 0.0025 0.0090 0.0171 0.0150 0.0302 0.0439 0.0513 0.0796 0.0818 0.1006 0.3041 0.3645 0.2264 0.2749 0.4910 0.6578 0.6134 0.7601 0.4726 0.4944 0.5587 0.5945 0.8384 0.8527 0.9810 0.4503 0.7331 0.5551 1.7648 0.9987 0.4920 0.8634 0.8807 0.8487 1.1515 1.7600 1.6993 2.3269 1.9508 1.3413 2.9811 1.4771 1.9995 2.5277 1.3283 2.0284 0.6456 1.0774 1.0871 4.0086 0.7306 0.7402 0.7791 0.7936 5.3986 2.0819 7.5888 4.3545 6.7444 7.3300 2.6462 1.6655 1.1901 1.0778 3.6240 3.4085 3.5564 1.9901 1.4915 6.1931 8.3806 4.6614 3.1071 4.1638 2.8345 3.2335 6.8997 3.5484 9.9917 10.5434 10.0310 9.6186 6.6354 6.6336 6.6688 6.7145 6.7380 6.7571 7.8109 0.8575 1.3779 0.0451 1.8593 3.6450 3.9416 6.7986 3.2306 6.6234 0.5701 2.2236 1.2919 0.1509 0.6877 2.1370 2.0759 1.1491 5.3856 2.4378 9.3187 6.1410 1.0441 3.5953 1.0532 7.2980 19.0525 20.2867 31.5092 6.7843 98.2963 16.1355 62.8309 63.1771 18.3199 97.3000 209.2819 64.0537 139.6220 29.3942 50.3867 12.7098 38.7397 4.7236 71.8707 114.2832 111.6809 53.2597 51.9433 10.9974 172.4120 137.1210 36.6448 44.1326 1.6392 2.8774 156.8238 161.8828 451.9457 183.1061 474.6631 822.9710 312.8311 15.9092 18.0003 29.0463 363.7724 90.9460 324.3318 649.6757 69.3532 89.3669 46.4540 791.5060 38.6941 44.2881 223.8625 71.6813 557.1090 305.3344 39.5087 131.1765 57.4929 87.2097 15.1801 1.0257 4.0796 8.6856 21.2969 10.8106 209.1286 0.01 0.05 -0.09 0.07 0.15 0.06 -0.01 0.05 -0.01 0.29 -0.08 -0.11 0.22 -0.14 -0.01 0.19 -0.18 0.05 -0.00 0.05 -0.00 -0.01 0.06 -0.01 -0.25 -0.16 0.08 -0.13 -0.03 0.12 -0.02 0.02 -0.01 -0.18 -0.08 0.09 -0.02 0.06 -0.03 0.06 -0.01 -0.03 0.07 -0.01 -0.04 -0.06 -0.00 0.01 -0.10 0.13 -0.06 -0.01 0.06 -0.07 -0.09 0.13 -0.07 -0.02 0.05 0.05 -0.14 -0.08 -0.00 0.19 -0.10 -0.03 -0.14 -0.06 0.06 -0.06 0.02 0.07 -0.18 -0.11 0.02 0.12 -0.06 -0.01 -0.00 0.06 -0.01 -0.16 0.18 -0.06 -0.15 0.18 -0.09 -0.17 -0.12 -0.04 -0.03 0.06 0.10 -0.24 -0.17 0.01 0.33 -0.14 0.07 -0.09 -0.02 -0.03 -0.00 0.06 0.03 0.08 0.09 0.13 -0.12 0.12 -0.01 0.04 -0.06 -0.08 -0.01 0.04 0.04 -0.02 0.08 0.03 -0.20 -0.02 -0.10 -0.33 -0.12 -0.13 0.02 0.07 0.01 -0.23 -0.06 -0.10 0.03 0.04 0.03 -0.01 0.06 0.01 0.07 0.01 0.03 -0.01 0.05 -0.00 0.15 -0.03 0.05 0.20 -0.06 0.05 0.23 -0.08 0.06 -0.08 0.00 -0.03 0.01 0.07 0.00 0.02 0.04 0.01 -0.14 -0.01 -0.06 -0.15 -0.03 -0.06 -0.06 0.04 -0.03 -0.11 0.12 -0.00 0.03 0.06 0.02 0.19 -0.05 0.06 0.33 -0.14 0.08 0.07 0.11 0.03 -0.21 -0.07 -0.09 -0.05 0.06 -0.03 -0.09 0.04 0.02 -0.10 -0.03 -0.03 0.01 -0.00 -0.04 0.14 -0.01 -0.01 0.14 -0.03 0.04 0.08 -0.06 0.12 0.01 0.03 -0.08 0.03 -0.04 -0.05 0.54 0.28 0.14 -0.54 -0.27 -0.10 -0.01 0.01 -0.02 0.00 0.01 0.02 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 -0.00 -0.06 0.01 -0.02 -0.05 0.02 0.01 -0.08 0.03 -0.01 -0.06 -0.01 -0.02 0.07 0.04 0.02 0.09 -0.02 0.04 0.00 0.01 0.01 -0.08 -0.02 -0.01 0.09 0.05 0.03 0.05 -0.01 -0.01 -0.03 0.01 -0.02 -0.08 0.01 -0.04 -0.13 0.04 -0.01 0.11 0.06 0.03 -0.13 -0.05 -0.02 0.14 0.07 0.05 0.00 -0.04 -0.05 0.32 0.23 0.09 -0.03 -0.03 0.03 -0.37 -0.17 -0.11 0.05 -0.16 -0.00 -0.12 0.26 -0.08 -0.09 -0.10 0.06 -0.09 0.03 0.02 0.03 0.06 0.01 -0.33 -0.12 -0.07 0.04 0.07 0.00 -0.11 -0.01 -0.02 0.08 -0.10 0.04 0.08 -0.12 0.03 0.06 -0.10 -0.00 0.05 0.08 0.01 0.10 -0.09 0.03 0.07 -0.08 -0.01 0.10 -0.09 0.01 0.15 0.13 0.04 -0.04 0.02 -0.01 -0.08 -0.05 -0.05 -0.02 0.04 0.00 0.10 0.10 0.03 -0.08 0.00 -0.02 0.07 -0.12 0.03 0.06 0.09 0.01 0.10 -0.08 0.04 0.12 -0.08 0.00 -0.10 -0.01 -0.04 0.16 0.14 0.05 -0.17 -0.05 -0.04 -0.06 0.02 0.01 -0.22 -0.05 -0.04 0.03 -0.01 -0.04 -0.11 -0.14 -0.11 0.30 -0.15 0.06 0.04 0.20 0.14 -0.03 -0.01 -0.09 0.03 -0.04 -0.04 -0.26 -0.05 -0.05 0.01 0.07 0.00 0.03 0.09 0.01 -0.09 0.03 -0.01 0.08 -0.06 0.00 0.08 -0.05 0.01 0.08 -0.05 0.02 0.06 0.10 0.04 0.09 -0.08 0.01 0.04 -0.04 0.02 0.06 -0.07 0.02 -0.07 0.03 -0.00 0.20 0.17 0.07 0.08 -0.04 0.03 -0.01 0.07 0.01 -0.11 0.01 -0.01 0.16 0.15 0.06 0.07 -0.04 0.00 0.01 0.10 -0.00 0.09 -0.09 0.00 0.04 -0.07 0.02 0.32 0.24 0.12 -0.23 -0.05 -0.05 0.25 0.20 0.08 0.22 -0.07 0.04 -0.08 -0.06 -0.05 -0.04 0.07 0.01 -0.18 -0.06 -0.11 0.25 -0.07 0.05 -0.00 0.31 0.09 0.04 0.07 0.08 -0.04 0.10 0.02 0.21 0.02 0.07 0.12 0.02 0.07 -0.06 -0.08 -0.04 0.09 -0.01 0.04 -0.09 0.11 -0.03 -0.04 0.08 -0.01 0.05 0.03 0.01 -0.14 -0.12 -0.07 -0.08 0.11 -0.02 0.08 0.01 0.01 0.01 0.06 -0.00 -0.10 -0.09 -0.05 -0.22 -0.18 -0.09 0.04 0.05 0.01 -0.07 -0.09 -0.02 -0.05 -0.07 -0.02 -0.18 -0.16 -0.06 -0.05 0.09 -0.02 -0.01 -0.06 -0.03 -0.12 0.14 -0.03 0.03 0.04 0.00 -0.29 -0.23 -0.12 0.01 -0.02 0.01 -0.22 -0.19 -0.07 0.03 -0.06 0.03 0.12 -0.11 0.19 -0.00 -0.03 -0.07 0.01 0.06 0.02 0.10 0.11 -0.05 0.03 0.10 0.05 -0.09 0.05 -0.24 0.24 -0.12 0.01 -0.08 0.14 -0.12 0.01 -0.00 -0.14 -0.22 -0.09 0.17 -0.03 0.06 -0.08 -0.03 0.00 -0.13 -0.00 0.02 -0.11 0.00 0.01 -0.06 -0.12 -0.03 0.16 -0.06 -0.02 -0.12 -0.01 -0.02 -0.04 -0.05 -0.03 -0.07 -0.01 -0.04 0.13 -0.11 0.04 0.15 0.04 0.07 -0.01 -0.03 0.04 0.03 0.03 -0.01 0.06 -0.08 0.08 0.08 0.04 0.03 -0.11 -0.44 -0.20 0.12 -0.07 -0.03 -0.14 -0.07 -0.05 -0.06 -0.15 0.05 0.17 0.10 -0.03 0.03 -0.10 0.14 0.06 -0.16 0.09 -0.03 -0.02 -0.02 0.01 -0.04 -0.01 0.03 0.11 0.09 0.04 0.10 0.13 -0.05 0.06 0.03 0.07 -0.15 -0.17 0.10 -0.07 0.16 0.07 0.06 0.04 0.01 0.05 0.03 0.00 -0.02 -0.01 0.01 0.01 0.02 -0.00 0.11 -0.07 -0.07 0.03 0.00 -0.08 0.03 0.00 -0.05 -0.06 -0.03 -0.00 0.28 -0.18 -0.03 0.08 -0.05 -0.03 0.25 -0.17 -0.01 -0.05 -0.02 -0.00 -0.14 -0.06 -0.02 0.06 0.06 -0.01 -0.08 -0.03 -0.02 -0.04 -0.02 -0.01 -0.14 -0.06 -0.03 -0.04 0.07 -0.10 -0.01 -0.01 0.01 0.38 -0.25 -0.01 0.33 -0.24 0.02 -0.17 -0.08 -0.03 -0.01 -0.01 -0.00 -0.19 -0.08 -0.04 -0.05 0.08 0.01 0.00 0.04 0.02 0.07 0.04 -0.03 0.00 -0.07 -0.13 -0.09 -0.19 0.08 -0.04 -0.12 -0.01 0.14 0.23 -0.19 0.13 -0.18 -0.08 0.05 0.11 -0.03 0.07 0.06 -0.04 0.02 0.04 0.02 -0.00 0.05 -0.04 0.00 0.03 0.11 -0.09 0.07 0.09 -0.05 0.04 0.07 -0.06 -0.00 0.01 0.18 -0.07 0.14 0.06 0.01 0.08 0.21 -0.08 0.12 -0.07 -0.01 0.00 -0.14 -0.04 -0.02 -0.05 -0.07 0.01 -0.13 -0.03 -0.03 -0.09 -0.02 -0.02 -0.18 -0.05 -0.04 -0.17 0.10 0.09 0.01 0.06 0.01 0.30 -0.14 0.18 0.32 -0.13 0.14 -0.15 -0.05 -0.02 -0.06 -0.01 -0.01 -0.23 -0.06 -0.05 -0.03 0.02 -0.01 -0.05 0.00 0.02 0.05 -0.01 -0.01 -0.06 -0.06 0.22 -0.07 0.05 -0.01 0.08 0.05 -0.19 -0.00 -0.01 -0.05 0.02 -0.01 -0.02 0.06 0.10 -0.01 0.07 0.07 -0.01 0.08 0.08 0.01 -0.01 0.04 -0.02 0.14 -0.08 0.03 0.29 -0.18 0.06 0.22 -0.14 0.05 -0.02 0.02 0.02 -0.09 0.06 -0.01 0.04 -0.02 0.01 -0.11 0.07 -0.02 -0.09 -0.02 0.00 -0.08 -0.01 0.00 0.07 -0.04 0.02 -0.15 -0.04 -0.03 -0.15 -0.05 -0.02 -0.15 -0.03 -0.02 0.39 -0.24 0.08 0.11 0.14 0.01 -0.24 0.15 -0.05 -0.27 0.17 -0.05 -0.05 0.01 0.01 -0.16 -0.06 -0.04 -0.16 -0.04 -0.03 -0.03 0.04 0.01 -0.13 -0.10 -0.03 -0.01 0.02 -0.01 -0.01 -0.03 0.04 -0.02 -0.02 0.01 0.03 0.01 -0.07 0.01 0.05 -0.04 0.01 0.00 -0.02 -0.07 -0.03 -0.01 -0.11 -0.05 -0.02 -0.03 -0.01 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.05 -0.02 0.02 0.08 -0.03 0.03 0.01 0.02 0.00 0.01 0.01 0.01 0.05 -0.01 0.02 0.04 -0.01 0.02 0.18 0.10 0.05 -0.14 -0.07 -0.04 0.03 -0.02 0.01 0.18 0.10 0.04 0.35 0.19 0.09 -0.11 -0.05 -0.03 0.05 -0.02 0.02 -0.00 0.03 0.00 -0.02 0.02 0.00 0.02 -0.00 0.02 -0.33 -0.17 -0.11 0.49 0.27 0.13 -0.31 -0.15 -0.09 0.07 -0.07 -0.24 -0.22 0.30 -0.05 0.09 -0.11 0.08 -0.02 0.05 0.12 0.09 0.14 -0.02 -0.07 -0.01 0.27 0.14 -0.08 0.08 0.10 -0.17 0.05 -0.05 0.20 -0.16 0.11 -0.12 -0.23 0.10 -0.04 0.04 0.02 0.02 -0.09 0.02 -0.07 0.05 -0.07 -0.07 -0.01 -0.14 -0.04 -0.04 0.07 -0.04 0.04 0.00 -0.01 0.03 -0.09 -0.01 -0.06 -0.06 0.04 -0.02 0.06 0.02 0.09 -0.06 -0.09 0.02 -0.05 0.02 0.06 -0.00 -0.03 0.10 0.09 0.01 0.15 -0.12 -0.11 0.06 -0.08 -0.08 -0.00 0.19 0.03 0.06 0.04 -0.02 0.05 -0.05 0.07 -0.04 -0.11 -0.13 -0.01 0.14 0.03 0.17 -0.22 -0.19 0.04 -0.06 -0.05 0.45 -0.14 0.20 -0.02 0.09 -0.02 0.01 0.07 0.00 -0.33 -0.08 -0.15 -0.05 0.02 -0.01 -0.25 -0.01 -0.20 0.12 0.15 0.18 0.11 -0.03 0.14 -0.11 0.10 -0.10 -0.16 0.05 -0.05 0.03 0.02 -0.00 -0.06 0.09 -0.01 -0.12 0.06 0.08 -0.08 0.01 0.12 -0.05 0.04 -0.04 0.04 -0.03 -0.04 -0.11 -0.06 0.05 0.01 -0.13 -0.02 -0.06 0.02 -0.01 0.07 -0.00 -0.06 0.04 0.01 0.01 -0.14 -0.00 -0.04 0.08 0.02 -0.03 0.11 -0.03 -0.07 0.07 0.10 0.09 -0.09 0.04 -0.04 0.02 -0.04 -0.08 -0.15 -0.19 -0.04 -0.05 -0.01 -0.07 0.02 0.03 -0.03 0.11 -0.06 -0.10 0.07 -0.07 0.09 -0.03 -0.01 0.16 -0.02 -0.11 0.06 -0.02 -0.03 -0.06 0.15 -0.00 -0.01 0.02 0.09 0.04 -0.14 0.03 0.15 0.01 -0.06 0.03 -0.01 -0.04 -0.01 -0.09 0.08 -0.18 -0.12 -0.20 -0.17 -0.02 0.07 -0.08 -0.03 -0.15 0.11 -0.02 -0.02 0.03 0.02 0.16 -0.08 0.05 -0.13 -0.13 -0.03 -0.03 0.04 0.01 0.16 -0.06 0.04 0.15 -0.06 0.04 -0.08 -0.10 -0.00 0.06 -0.06 0.04 0.08 -0.04 0.02 0.13 -0.05 0.09 -0.01 -0.09 0.06 0.23 0.02 0.12 -0.05 0.05 0.01 -0.25 -0.24 -0.02 -0.07 0.08 0.00 0.19 -0.09 0.05 0.10 -0.06 0.03 -0.04 -0.08 0.07 0.40 0.09 0.17 -0.02 -0.01 0.00 -0.01 0.11 -0.18 0.04 -0.02 0.10 -0.03 -0.04 0.07 -0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.11 -0.02 -0.03 0.42 -0.04 0.28 0.04 -0.14 0.07 -0.11 0.13 0.13 -0.16 -0.13 0.17 -0.02 0.02 0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.04 0.01 -0.05 -0.01 -0.09 -0.01 0.01 -0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.13 -0.04 0.06 -0.11 0.01 -0.03 0.02 0.01 0.06 -0.12 0.01 0.03 -0.12 0.01 0.07 -0.12 -0.02 -0.02 -0.01 -0.31 -0.48 0.18 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.07 0.05 -0.10 0.02 0.03 -0.13 0.03 0.09 -0.12 -0.19 -0.21 0.06 0.02 -0.03 0.03 0.07 0.09 0.08 -0.03 -0.05 0.06 0.12 0.11 -0.21 0.02 -0.02 -0.04 0.50 0.28 0.27 -0.01 0.02 0.01 -0.03 0.05 0.04 -0.08 0.13 0.06 0.04 -0.02 0.01 -0.06 0.09 0.02 -0.14 0.07 -0.06 -0.10 -0.05 -0.12 0.01 -0.14 -0.14 0.02 0.01 0.01 -0.08 -0.05 -0.04 0.00 -0.21 -0.10 0.05 -0.16 -0.06 -0.00 0.02 0.02 -0.01 0.06 -0.01 0.03 -0.05 -0.10 -0.05 0.07 -0.03 -0.02 0.03 -0.02 -0.04 0.06 -0.04 -0.15 -0.09 -0.10 0.11 0.05 0.02 -0.11 -0.06 -0.07 0.15 -0.15 -0.07 -0.02 0.09 0.02 -0.01 0.01 -0.05 -0.04 0.05 -0.04 -0.05 -0.13 -0.09 0.01 -0.03 0.02 0.09 0.24 -0.11 -0.13 -0.10 0.12 -0.09 -0.09 0.11 -0.11 -0.15 0.20 -0.09 0.13 -0.14 0.24 0.61 0.09 0.01 -0.02 -0.03 0.08 -0.13 -0.06 0.07 0.12 -0.04 0.04 -0.08 -0.00 0.08 0.02 -0.11 0.05 -0.02 -0.09 -0.06 -0.04 0.02 0.01 0.04 0.01 -0.01 -0.05 -0.08 -0.08 -0.08 0.02 -0.06 -0.07 0.02 0.00 0.01 0.01 0.03 -0.04 0.03 -0.09 -0.08 0.10 0.03 -0.06 0.05 0.00 -0.01 0.03 0.02 -0.06 0.06 0.08 -0.02 -0.09 -0.01 0.09 -0.06 -0.04 -0.12 -0.15 -0.08 -0.09 0.03 0.05 -0.07 -0.01 -0.03 0.01 0.06 0.01 -0.06 0.05 0.04 0.04 -0.12 0.01 -0.01 0.06 0.10 -0.09 -0.13 0.03 0.03 0.03 -0.14 -0.16 0.28 0.02 0.05 -0.02 0.26 -0.24 0.20 0.04 0.12 -0.09 -0.11 0.14 0.02 -0.14 0.18 0.05 -0.07 -0.21 -0.10 -0.07 0.17 0.03 0.01 -0.00 -0.16 0.03 0.09 -0.06 0.02 0.06 0.10 -0.09 -0.15 -0.05 -0.02 -0.07 -0.12 -0.01 0.01 0.10 -0.04 -0.07 0.03 -0.09 -0.06 0.02 -0.07 -0.03 -0.06 0.01 0.04 0.13 0.03 0.14 0.01 -0.02 0.02 0.01 0.06 0.09 -0.03 0.08 0.17 -0.10 -0.14 -0.16 -0.13 -0.04 -0.14 -0.17 -0.11 -0.16 0.08 -0.11 0.01 -0.01 0.03 -0.01 -0.03 0.17 0.10 0.01 -0.11 -0.20 -0.18 -0.01 -0.00 -0.02 -0.03 0.03 0.04 0.23 0.17 -0.10 -0.05 -0.08 0.23 0.15 0.29 -0.26 -0.08 0.04 -0.02 0.04 -0.03 0.06 0.07 -0.05 -0.00 0.07 -0.05 -0.01 0.04 0.09 0.05 -0.00 -0.08 -0.02 -0.11 0.06 0.02 -0.12 0.11 0.02 0.03 0.03 0.07 0.13 0.11 0.05 -0.12 -0.09 0.08 -0.08 -0.15 0.12 -0.10 -0.13 0.14 0.11 0.07 0.02 0.11 0.06 0.05 0.12 0.14 0.06 -0.10 -0.09 -0.03 0.01 -0.00 -0.00 -0.10 -0.06 -0.00 -0.20 0.13 0.02 0.02 0.04 0.05 -0.12 -0.17 0.03 -0.08 -0.12 0.13 0.15 0.06 0.04 -0.01 0.01 0.01 -0.21 -0.10 -0.04 -0.02 -0.11 -0.03 0.01 0.03 -0.01 0.01 0.04 0.05 0.11 0.12 -0.20 -0.04 0.05 -0.00 -0.04 0.07 0.04 0.03 0.15 -0.05 -0.08 0.02 0.00 -0.05 -0.04 -0.01 -0.05 -0.02 -0.00 -0.04 -0.03 0.03 0.06 0.03 0.01 0.21 -0.12 0.13 0.26 -0.18 0.11 -0.03 0.01 -0.00 -0.19 -0.11 -0.04 0.04 -0.05 0.11 -0.10 -0.01 0.01 -0.04 -0.01 0.06 -0.15 -0.09 -0.05 -0.17 -0.08 -0.04 -0.03 0.09 -0.03 0.18 0.10 0.03 -0.01 -0.01 -0.02 0.13 0.08 0.02 0.36 -0.30 0.15 0.04 0.02 0.05 -0.01 -0.03 0.09 -0.05 0.05 0.03 -0.24 -0.11 -0.06 0.00 -0.01 -0.02 0.26 0.16 0.06 -0.01 -0.04 -0.00 0.07 -0.06 -0.05 0.03 0.01 0.03 -0.02 -0.05 0.11 0.10 -0.00 -0.05 0.07 0.02 -0.14 -0.10 -0.06 -0.02 0.09 -0.04 0.04 -0.15 0.19 0.02 -0.01 -0.05 -0.01 0.15 0.10 -0.08 0.00 0.08 0.09 -0.02 0.02 0.07 -0.20 0.11 0.01 -0.03 0.01 -0.01 -0.07 -0.03 -0.11 0.09 -0.05 0.10 -0.11 0.04 -0.02 -0.10 0.07 0.01 -0.12 -0.01 -0.08 -0.10 -0.12 -0.10 0.06 -0.03 -0.02 0.11 0.07 0.14 -0.07 0.01 0.05 0.11 -0.02 0.07 -0.33 0.15 0.00 0.26 0.14 -0.05 0.28 -0.16 0.15 -0.11 0.13 -0.01 -0.14 -0.20 -0.17 -0.13 0.03 0.08 0.22 -0.05 0.12 -0.03 0.02 -0.00 0.07 -0.08 -0.13 -0.02 -0.01 0.01 0.04 0.05 -0.14 -0.08 0.05 -0.01 -0.06 -0.00 0.12 -0.04 -0.03 0.02 0.08 -0.04 0.05 -0.13 0.26 0.05 0.04 -0.05 0.01 -0.00 -0.01 -0.05 -0.07 0.05 0.11 -0.07 0.04 -0.00 0.12 -0.08 0.03 0.05 -0.04 0.01 0.06 0.03 -0.09 -0.20 0.13 -0.03 0.19 -0.12 0.04 0.15 -0.09 0.03 0.04 0.06 -0.07 0.08 -0.02 -0.06 -0.05 0.03 -0.01 -0.07 -0.04 0.13 -0.04 0.01 0.09 -0.00 -0.09 0.08 0.20 -0.14 0.05 0.03 -0.06 -0.03 -0.45 0.30 -0.09 0.20 -0.11 0.04 0.12 -0.08 -0.12 -0.10 0.06 0.14 0.02 -0.19 0.11 -0.04 0.00 -0.01 -0.05 0.04 0.18 0.04 -0.01 -0.00 0.01 0.01 -0.06 -0.02 0.04 -0.03 -0.02 -0.01 0.04 -0.10 -0.13 0.01 0.13 -0.06 0.02 0.04 -0.15 -0.05 -0.04 0.02 -0.03 0.19 0.14 -0.10 0.08 -0.00 -0.06 -0.11 0.08 0.01 -0.06 0.04 0.02 0.04 -0.03 0.01 -0.04 -0.02 -0.01 -0.20 0.12 -0.00 0.19 -0.13 0.05 0.10 -0.06 0.04 -0.11 -0.01 0.03 -0.12 -0.08 -0.05 -0.01 0.01 -0.01 0.15 0.09 -0.06 -0.04 0.02 -0.08 0.08 0.05 -0.07 -0.09 0.05 0.02 0.34 0.30 -0.07 -0.38 0.25 -0.04 0.14 -0.06 0.04 -0.21 -0.08 -0.04 -0.07 -0.04 -0.13 0.12 0.11 -0.07 -0.01 -0.03 -0.04 -0.03 0.02 0.05 0.05 -0.01 -0.11 -0.04 -0.03 -0.09 0.13 0.16 -0.20 0.02 -0.06 -0.07 -0.03 -0.11 -0.09 0.02 0.21 -0.04 0.00 0.06 -0.01 -0.04 0.12 0.03 -0.07 -0.20 -0.07 -0.07 0.05 -0.02 -0.03 0.02 0.22 -0.03 0.03 0.23 0.00 0.02 0.09 0.04 -0.11 -0.02 -0.07 -0.00 0.27 -0.02 -0.03 0.13 -0.04 0.01 0.20 0.06 -0.05 0.05 0.15 0.00 -0.00 0.01 -0.01 -0.06 -0.10 -0.04 -0.05 0.08 -0.02 0.03 -0.01 -0.05 -0.06 -0.08 0.01 0.24 -0.20 -0.26 -0.10 -0.07 0.01 0.28 -0.00 0.08 0.17 0.22 0.09 0.06 0.20 -0.00 0.01 -0.01 -0.09 -0.05 -0.00 -0.02 0.04 -0.05 0.01 0.18 -0.07 0.00 0.06 0.07 0.04 0.07 -0.04 -0.09 0.06 -0.02 0.09 0.01 -0.07 0.12 -0.07 0.05 -0.02 0.11 -0.02 0.09 -0.01 -0.02 0.07 0.00 0.02 -0.13 -0.17 -0.06 0.03 -0.01 -0.02 -0.00 0.02 0.04 -0.11 -0.01 -0.05 -0.03 -0.09 0.04 -0.11 -0.17 0.09 0.04 -0.01 -0.07 0.07 -0.14 0.07 0.05 -0.10 -0.02 0.02 0.00 0.22 -0.07 -0.16 -0.01 -0.01 -0.00 -0.09 -0.04 -0.05 0.06 0.07 0.00 0.09 -0.14 -0.15 0.12 -0.23 0.03 0.32 -0.02 -0.10 0.18 0.07 0.06 0.19 0.05 -0.11 0.33 0.01 -0.11 0.20 0.12 0.01 0.15 -0.23 -0.10 0.04 0.03 -0.02 -0.02 -0.03 0.12 -0.06 0.04 -0.05 -0.06 -0.02 -0.05 0.06 0.07 -0.05 0.02 -0.07 -0.04 0.10 -0.05 0.22 0.17 -0.11 0.01 0.02 -0.03 0.02 0.13 -0.20 -0.05 -0.19 0.05 -0.08 0.02 -0.11 0.04 -0.01 -0.01 -0.02 0.14 -0.03 0.05 -0.02 0.05 0.07 -0.05 0.18 -0.14 0.02 -0.12 0.02 -0.16 0.07 0.08 -0.05 -0.07 0.09 -0.04 0.25 -0.07 0.01 0.05 -0.13 0.00 0.01 0.00 -0.04 -0.01 0.00 -0.11 0.19 -0.06 0.02 0.01 -0.03 0.29 -0.07 0.06 -0.28 -0.13 -0.08 0.08 -0.22 -0.00 -0.01 -0.17 0.13 0.01 -0.04 -0.21 -0.20 0.23 -0.01 0.05 -0.02 -0.02 0.01 0.02 0.00 -0.03 -0.00 0.02 -0.02 -0.02 0.01 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.04 -0.06 -0.03 0.05 0.03 -0.01 0.02 -0.01 -0.02 0.04 0.01 -0.02 -0.06 0.01 -0.01 0.02 -0.01 -0.03 -0.01 -0.00 0.01 -0.02 0.01 -0.03 0.01 0.00 0.16 0.04 0.02 -0.02 -0.02 -0.01 -0.04 0.02 0.00 0.01 -0.03 0.01 0.27 0.12 0.08 -0.13 -0.11 -0.07 -0.00 0.00 -0.00 0.04 0.01 0.00 -0.17 -0.11 -0.04 0.11 0.02 0.01 0.06 -0.05 0.02 0.01 -0.06 0.02 -0.01 -0.02 -0.00 0.06 -0.08 0.02 -0.42 -0.27 -0.16 -0.56 -0.32 -0.16 0.16 0.03 0.02 -0.07 -0.10 0.03 -0.00 -0.01 -0.00 0.05 0.02 -0.09 0.08 0.02 0.07 -0.07 -0.08 0.01 -0.03 0.10 0.06 0.02 -0.16 0.06 0.02 0.01 -0.12 0.01 -0.02 0.01 0.04 -0.06 -0.01 -0.11 -0.02 0.02 0.01 -0.03 0.01 0.02 0.06 0.14 -0.06 -0.03 0.06 0.01 -0.05 -0.10 -0.01 0.07 0.00 0.10 0.17 0.13 0.06 0.01 -0.16 0.10 0.18 -0.07 0.05 0.09 -0.00 -0.06 0.03 -0.01 -0.01 -0.03 -0.03 -0.01 0.00 0.00 -0.06 0.03 -0.02 -0.00 0.04 0.03 -0.16 -0.11 0.10 -0.43 -0.26 -0.04 0.14 0.26 0.22 0.16 0.35 -0.15 -0.13 -0.04 -0.06 -0.17 -0.00 -0.03 -0.00 0.07 0.02 0.00 -0.02 0.00 0.01 0.00 -0.04 0.02 0.01 -0.02 -0.01 0.06 0.11 0.13 -0.08 0.03 -0.03 -0.03 -0.11 -0.02 -0.06 0.01 0.02 -0.01 -0.03 0.01 -0.02 -0.01 -0.02 0.02 0.00 0.03 0.03 0.00 0.01 0.01 -0.01 -0.08 0.07 0.00 0.12 -0.07 0.03 -0.19 0.11 -0.04 -0.01 -0.01 0.05 -0.10 0.09 -0.00 -0.16 0.10 -0.04 0.19 -0.09 0.04 -0.03 -0.05 0.00 -0.01 0.02 0.06 -0.04 0.02 -0.01 0.02 0.01 0.01 0.03 -0.02 0.02 -0.03 0.02 0.03 0.43 -0.29 0.10 0.04 0.10 -0.00 -0.13 0.12 -0.00 0.55 -0.29 0.11 0.01 0.04 0.07 0.06 -0.01 0.02 -0.06 0.03 0.02 0.10 0.19 0.03 0.02 -0.01 -0.01 -0.00 -0.16 -0.04 0.24 0.04 0.09 0.02 -0.10 -0.11 -0.12 0.21 -0.03 0.19 0.04 -0.11 0.04 0.26 0.13 -0.00 -0.03 0.03 0.05 -0.12 -0.02 0.01 0.07 -0.02 0.04 -0.04 0.04 -0.12 -0.23 0.11 -0.19 -0.17 0.11 -0.12 -0.14 -0.04 -0.03 0.07 0.01 -0.16 -0.13 0.07 0.03 -0.07 -0.03 -0.05 -0.14 -0.06 -0.13 0.02 -0.05 -0.03 0.09 0.02 -0.06 -0.09 -0.06 0.03 0.05 0.01 -0.02 0.08 -0.03 -0.08 0.06 -0.00 -0.25 -0.19 0.11 -0.01 0.13 -0.03 -0.19 -0.01 0.13 -0.05 -0.13 -0.07 0.00 0.11 0.03 0.02 0.12 0.00 -0.16 0.05 -0.03 0.03 0.03 0.01 0.02 -0.01 -0.07 -0.10 0.06 -0.08 0.07 -0.09 -0.04 -0.13 0.04 -0.07 0.03 0.11 0.08 -0.01 -0.02 0.13 0.17 -0.05 0.00 0.06 -0.07 -0.06 -0.07 0.15 -0.00 0.02 0.05 -0.15 -0.02 0.03 -0.09 -0.16 0.05 0.00 0.04 -0.08 0.05 0.06 -0.08 0.01 -0.04 -0.02 0.08 0.06 -0.09 0.05 -0.14 0.07 -0.04 -0.03 -0.01 -0.01 0.07 -0.03 0.06 -0.04 -0.05 0.12 0.04 -0.06 -0.01 -0.03 -0.05 0.04 0.03 -0.08 0.08 0.01 0.01 0.13 0.13 -0.16 0.07 0.33 0.50 -0.12 0.26 -0.20 0.11 0.06 -0.06 0.00 -0.00 -0.04 0.13 0.01 -0.07 0.10 0.10 0.07 0.15 -0.01 -0.01 -0.00 0.00 -0.01 -0.03 0.01 -0.02 0.02 -0.02 0.06 0.02 0.07 -0.03 0.03 -0.04 -0.04 -0.04 0.02 0.00 -0.01 0.02 0.00 0.03 0.04 -0.02 0.00 0.03 0.01 -0.01 -0.07 -0.02 -0.09 -0.06 -0.04 -0.03 0.09 -0.05 0.02 -0.02 0.03 -0.00 -0.02 0.02 -0.00 -0.13 -0.04 -0.00 -0.01 0.02 -0.00 0.08 -0.04 0.01 -0.01 0.02 -0.01 0.09 0.08 0.04 -0.08 -0.01 0.02 -0.03 0.03 -0.00 -0.16 -0.07 -0.03 0.04 0.05 0.02 0.08 0.08 0.06 -0.11 0.08 -0.02 0.45 0.58 -0.03 -0.09 0.09 -0.02 -0.10 0.09 -0.03 0.03 0.05 0.06 0.11 0.11 0.06 0.36 0.24 0.14 0.02 0.05 -0.00 -0.00 -0.00 0.01 -0.03 0.13 -0.03 0.06 0.11 0.07 0.11 -0.11 -0.04 -0.15 -0.01 -0.05 -0.04 0.01 0.12 0.05 -0.08 -0.07 0.03 -0.03 -0.07 -0.06 0.13 -0.01 0.04 0.05 0.05 -0.00 0.04 -0.07 0.12 -0.09 0.02 -0.01 -0.01 -0.01 -0.03 -0.02 -0.00 0.02 0.01 -0.04 -0.03 -0.06 -0.00 0.10 -0.10 0.05 -0.08 -0.03 0.01 0.01 -0.01 -0.01 0.04 -0.07 -0.02 -0.09 0.01 -0.04 0.01 -0.05 0.05 0.00 -0.04 0.07 0.03 -0.09 0.06 -0.17 0.08 -0.04 -0.45 -0.54 -0.01 -0.18 -0.00 -0.06 -0.29 0.08 -0.02 0.04 -0.15 -0.09 -0.03 0.00 0.11 0.03 -0.17 0.08 -0.03 -0.03 0.00 0.02 -0.01 -0.01 -0.08 -0.07 -0.03 -0.07 0.08 -0.02 0.06 0.01 0.09 0.01 -0.09 -0.04 0.07 0.03 -0.00 0.06 0.04 0.08 0.02 -0.08 -0.05 -0.06 0.06 -0.03 -0.12 -0.05 -0.12 0.08 0.05 -0.04 0.04 -0.05 0.03 -0.00 -0.00 0.04 0.02 0.01 -0.00 0.10 0.09 0.02 0.06 0.04 0.02 0.08 -0.01 -0.03 0.00 0.08 -0.04 -0.09 -0.01 -0.02 0.09 0.04 0.04 -0.02 0.06 0.02 0.17 0.07 0.10 -0.10 -0.03 0.05 -0.13 -0.09 0.05 -0.08 0.05 0.02 0.29 0.42 -0.08 0.04 0.12 0.05 -0.09 0.18 -0.08 0.00 -0.06 -0.03 -0.29 -0.07 0.05 -0.44 -0.29 -0.02 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.04 -0.08 0.02 -0.05 -0.04 -0.04 -0.03 0.06 0.05 0.09 -0.01 0.00 0.06 -0.00 -0.07 -0.06 0.06 0.04 0.09 -0.11 -0.08 -0.04 0.12 -0.05 0.05 0.08 0.06 -0.02 0.00 -0.12 -0.03 -0.01 0.01 -0.03 -0.01 0.00 -0.03 0.01 -0.02 -0.05 0.05 -0.11 -0.03 0.03 -0.01 -0.03 0.03 -0.04 0.05 -0.01 -0.03 -0.05 0.09 -0.05 -0.02 -0.03 -0.08 0.05 0.01 0.03 -0.09 -0.06 0.11 -0.01 0.08 0.14 0.06 -0.04 0.17 0.01 -0.05 0.02 -0.40 -0.49 0.02 -0.01 0.06 0.02 0.15 -0.06 -0.01 0.06 -0.12 -0.18 0.01 0.24 0.28 0.23 -0.11 0.25 0.01 0.01 0.02 -0.01 0.01 -0.01 -0.13 -0.02 -0.09 -0.11 0.11 -0.08 0.05 0.06 0.16 0.06 -0.11 -0.05 0.06 0.02 0.04 0.08 0.03 0.03 -0.04 0.07 0.04 0.02 -0.04 0.04 0.18 0.12 0.02 -0.03 -0.02 0.05 -0.09 -0.07 0.06 -0.03 -0.10 0.07 0.03 -0.06 -0.04 -0.03 -0.05 0.06 0.03 -0.03 0.04 0.04 -0.02 -0.11 -0.01 0.02 -0.13 0.05 -0.06 0.03 -0.06 -0.03 0.04 0.00 0.09 0.05 -0.04 -0.03 -0.09 0.08 -0.04 -0.06 0.05 0.06 -0.06 -0.09 -0.13 0.08 -0.44 -0.50 -0.07 0.09 0.06 0.13 -0.03 0.11 -0.17 -0.05 0.04 0.11 0.20 -0.06 -0.10 0.15 0.21 -0.05 0.04 0.09 0.02 0.00 0.00 0.00 0.09 0.15 0.02 -0.08 -0.08 -0.04 -0.07 0.09 0.12 0.22 0.01 -0.00 -0.08 -0.01 0.07 0.02 -0.04 -0.11 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.13 -0.08 -0.00 0.01 0.01 0.00 0.17 -0.19 0.13 -0.16 -0.06 -0.00 -0.19 0.01 -0.14 -0.00 0.00 0.00 -0.19 -0.05 0.08 -0.03 -0.07 -0.14 0.03 -0.16 -0.12 0.02 0.01 0.01 0.05 -0.01 0.01 0.09 0.03 0.03 0.05 0.00 -0.00 -0.02 -0.01 -0.02 -0.01 -0.05 -0.02 -0.28 -0.14 0.03 0.22 0.32 0.04 -0.41 0.15 0.07 0.11 -0.10 -0.16 0.03 -0.03 -0.00 -0.09 -0.05 -0.04 -0.09 -0.08 -0.05 -0.04 -0.06 -0.02 -0.00 0.01 -0.00 -0.17 -0.06 -0.07 0.05 -0.17 0.04 -0.06 0.02 -0.09 0.07 0.09 0.01 0.09 0.05 0.04 0.06 0.00 0.08 -0.02 0.04 -0.00 -0.01 0.01 0.03 0.05 0.09 -0.03 -0.01 -0.00 0.01 0.30 -0.19 0.02 -0.03 0.12 0.01 -0.17 0.18 0.04 -0.01 0.01 0.04 -0.03 0.15 -0.10 0.01 0.08 0.08 0.12 0.04 0.08 0.02 -0.02 0.01 0.00 -0.06 0.06 0.04 -0.07 0.01 0.02 -0.03 -0.04 0.03 -0.02 -0.05 0.03 -0.02 -0.03 -0.09 0.28 -0.05 -0.25 -0.22 -0.07 -0.39 0.37 -0.18 0.05 0.01 0.10 -0.01 -0.05 0.07 0.05 -0.03 -0.07 0.02 0.05 -0.05 -0.02 -0.04 -0.03 -0.00 0.00 0.00 -0.03 -0.02 0.01 -0.09 0.09 0.11 -0.08 -0.18 -0.12 0.07 -0.02 0.14 0.01 0.02 -0.00 -0.01 -0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.07 0.14 0.29 0.28 0.19 0.26 -0.07 0.01 0.00 -0.01 -0.15 -0.19 0.08 0.05 0.09 -0.10 -0.05 -0.19 -0.28 -0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.07 0.06 -0.18 -0.01 0.00 0.00 0.01 -0.01 0.02 0.00 0.01 0.01 0.11 0.31 0.28 0.02 -0.03 0.02 -0.11 -0.08 0.16 0.01 -0.16 -0.30 -0.01 0.01 -0.03 0.03 -0.00 0.02 0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.05 0.04 -0.02 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.03 0.03 0.02 0.04 -0.03 -0.01 0.03 -0.10 0.08 0.05 -0.08 -0.07 0.13 -0.11 -0.08 -0.00 0.03 0.02 0.06 -0.04 0.01 -0.01 -0.01 -0.01 -0.05 0.01 -0.00 0.07 -0.08 -0.14 0.00 0.02 -0.01 0.00 -0.00 0.01 0.01 0.00 0.01 0.11 -0.13 -0.02 -0.10 0.33 -0.27 0.00 -0.01 0.01 -0.09 0.13 0.10 0.04 -0.22 0.22 -0.15 0.24 0.08 -0.04 0.02 -0.02 0.13 -0.22 -0.07 -0.09 0.07 -0.04 -0.03 0.02 0.01 -0.10 0.39 -0.22 0.04 -0.28 0.17 -0.04 0.04 0.16 -0.00 -0.01 -0.00 -0.01 0.01 0.04 -0.01 0.00 -0.02 0.02 -0.02 -0.01 0.01 0.02 0.02 -0.02 0.00 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.02 0.02 0.06 -0.01 0.02 0.03 0.06 -0.09 -0.00 0.07 -0.12 -0.09 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.00 -0.00 0.02 0.24 0.19 0.04 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.03 -0.16 -0.17 -0.14 -0.09 -0.01 -0.09 -0.01 -0.01 0.02 -0.04 -0.09 -0.03 0.13 -0.05 0.01 0.13 0.06 0.06 0.01 0.02 0.02 0.20 0.33 0.10 0.02 0.02 0.01 -0.00 0.00 -0.03 -0.48 -0.31 -0.30 0.34 0.07 0.07 -0.03 -0.03 0.01 0.03 0.06 0.01 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.15 0.19 0.06 -0.11 -0.21 -0.13 0.26 -0.01 0.12 0.04 -0.01 -0.02 0.00 0.01 0.04 0.01 0.01 0.00 0.01 0.01 0.01 -0.00 0.02 -0.05 -0.05 -0.03 -0.01 0.06 0.14 -0.00 0.01 -0.11 -0.24 -0.10 -0.00 -0.18 0.06 0.04 0.02 0.03 0.02 0.13 -0.04 -0.22 0.07 -0.06 0.07 0.33 -0.05 -0.04 -0.01 -0.03 -0.01 0.01 0.10 0.10 -0.17 -0.01 -0.01 -0.01 0.03 -0.01 0.00 0.03 0.03 0.01 0.04 -0.34 -0.15 -0.09 -0.07 -0.06 -0.09 -0.15 -0.04 -0.11 0.24 0.27 -0.17 -0.08 -0.03 0.08 0.01 0.00 -0.05 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.02 0.10 -0.02 0.01 -0.04 -0.01 -0.03 -0.03 0.02 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.14 -0.07 0.03 -0.09 0.03 -0.06 0.30 -0.20 0.04 -0.00 0.01 -0.00 -0.10 0.08 -0.01 -0.27 0.13 -0.04 0.10 -0.05 0.08 0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.01 -0.57 0.31 -0.15 -0.00 0.02 -0.01 -0.17 0.09 -0.05 0.37 -0.20 0.13 -0.01 -0.01 -0.02 0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.04 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.02 -0.00 -0.00 0.01 -0.00 -0.14 0.01 -0.08 -0.15 -0.04 0.06 -0.08 0.06 0.06 0.42 0.16 0.09 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.10 -0.04 0.01 0.00 0.01 0.01 -0.02 0.00 -0.01 0.01 0.02 0.09 -0.03 -0.11 -0.04 0.02 -0.07 0.00 0.00 -0.01 -0.12 -0.20 -0.07 0.03 -0.12 -0.04 -0.06 -0.05 0.05 0.03 -0.04 -0.00 0.08 0.22 0.08 0.03 -0.02 0.01 0.00 0.01 0.02 0.34 0.10 -0.06 0.32 0.09 0.09 0.45 0.22 0.19 0.00 0.00 0.00 0.03 -0.02 -0.07 -0.03 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.03 0.01 0.01 -0.01 -0.01 -0.02 -0.16 0.09 -0.00 -0.07 -0.18 0.07 -0.16 -0.01 0.15 0.21 0.06 0.03 -0.02 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.28 0.00 0.14 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.22 0.02 0.17 -0.04 -0.13 0.05 -0.00 0.00 0.00 -0.27 0.09 -0.01 -0.09 0.19 0.08 0.10 0.02 -0.11 -0.07 0.05 -0.01 0.03 -0.20 -0.03 -0.07 0.04 -0.02 -0.02 0.01 -0.00 -0.33 -0.11 0.12 0.33 0.30 0.09 0.25 0.04 -0.06 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.06 -0.03 0.07 -0.00 -0.01 -0.04 -0.05 0.07 0.00 0.02 0.01 -0.01 0.03 0.03 0.03 -0.07 0.02 -0.03 0.04 0.02 0.01 -0.05 0.02 -0.02 0.25 -0.06 0.03 -0.00 -0.07 -0.10 -0.02 -0.05 -0.05 0.06 -0.03 -0.03 0.07 -0.03 0.00 -0.00 0.04 0.04 -0.08 0.03 0.05 0.05 0.01 0.04 0.01 0.01 0.01 -0.01 0.00 -0.04 -0.10 0.00 -0.00 -0.01 0.03 0.04 0.04 -0.00 0.02 0.04 -0.01 -0.08 -0.08 0.02 -0.01 0.04 0.42 0.41 0.31 0.13 0.05 -0.03 0.01 -0.08 0.07 0.42 0.15 0.00 -0.14 -0.05 0.00 0.35 -0.04 0.05 0.02 0.03 0.01 0.00 0.00 0.00 -0.07 -0.04 -0.05 0.05 -0.12 0.01 0.02 0.06 0.09 -0.12 -0.01 -0.02 0.05 -0.02 -0.01 -0.00 0.01 0.03 0.02 -0.02 0.05 0.02 0.01 -0.06 -0.00 0.03 0.14 -0.07 0.03 -0.00 0.12 0.19 0.02 0.08 0.09 -0.12 0.07 0.05 -0.15 0.00 0.03 0.01 -0.06 -0.05 0.19 -0.07 -0.12 -0.10 -0.01 -0.04 0.03 0.00 -0.01 -0.01 -0.03 -0.05 -0.07 0.01 0.02 0.01 0.03 0.04 0.03 0.02 -0.01 0.04 -0.02 -0.07 -0.07 0.00 -0.01 -0.08 0.18 0.23 0.17 -0.22 -0.10 0.07 0.04 0.24 -0.09 0.45 0.19 0.06 -0.11 -0.10 -0.01 0.42 0.05 0.07 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.04 0.01 0.00 -0.04 -0.04 0.06 -0.01 -0.01 0.04 0.01 0.05 -0.02 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.03 -0.00 -0.00 -0.08 0.04 -0.01 0.06 -0.04 0.01 -0.10 0.06 -0.02 0.02 -0.02 0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.04 0.02 0.04 -0.01 -0.03 -0.01 0.00 -0.01 -0.07 0.05 -0.01 0.49 -0.32 0.12 0.62 -0.37 0.13 -0.11 -0.09 -0.06 0.07 -0.05 0.00 -0.09 -0.11 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.04 0.09 0.01 0.00 -0.10 -0.08 0.14 0.02 -0.01 0.09 0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.10 -0.01 -0.01 0.05 -0.03 0.00 -0.03 0.03 -0.00 0.06 -0.03 0.01 0.06 -0.03 0.01 0.10 0.00 -0.01 0.00 -0.00 0.00 -0.06 0.02 -0.01 0.01 -0.10 0.03 0.10 -0.01 -0.06 0.04 -0.03 0.01 -0.10 0.21 0.01 -0.29 0.19 -0.06 -0.39 0.23 -0.08 -0.34 -0.26 -0.18 0.19 -0.09 0.01 -0.31 -0.32 -0.16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.00 0.04 -0.01 0.02 -0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.01 0.03 0.01 -0.02 0.06 0.02 0.01 -0.06 -0.12 0.10 -0.13 -0.06 0.03 0.00 -0.02 -0.02 -0.00 -0.01 -0.02 0.02 -0.01 -0.01 0.03 0.09 0.07 0.02 0.01 0.00 -0.03 0.01 0.03 0.02 0.01 -0.01 -0.01 -0.01 -0.06 0.00 -0.08 -0.07 -0.00 -0.00 -0.00 0.00 0.03 0.05 0.00 0.07 -0.06 0.03 -0.06 -0.06 -0.06 -0.01 0.00 0.01 -0.38 -0.10 -0.18 -0.01 0.04 -0.02 -0.07 -0.02 -0.00 0.47 0.23 0.18 -0.07 -0.21 -0.07 0.52 0.24 0.11 0.00 0.00 -0.00 -0.02 0.02 0.06 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.01 -0.01 0.01 -0.02 -0.08 0.25 0.04 0.04 -0.24 0.11 -0.15 -0.02 -0.12 0.21 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.06 -0.05 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.08 -0.01 -0.29 -0.01 -0.06 0.17 -0.00 -0.00 0.00 0.07 -0.13 -0.05 0.06 0.06 -0.28 -0.09 -0.00 0.32 -0.00 -0.00 0.00 0.26 -0.23 0.03 -0.00 -0.01 -0.01 0.00 -0.01 0.00 0.11 -0.26 -0.01 -0.08 0.10 -0.24 -0.16 0.21 0.27 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.04 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.07 0.03 0.02 -0.15 -0.07 -0.04 -0.02 -0.01 0.00 -0.03 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 0.03 0.02 0.83 0.43 0.22 0.11 0.06 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.05 -0.03 0.01 -0.14 0.09 -0.03 0.06 -0.03 0.01 0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.81 -0.51 0.17 -0.01 -0.02 -0.01 0.07 -0.05 0.02 -0.06 0.04 -0.01 0.00 0.00 0.01 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 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 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.10 0.05 0.03 0.00 0.00 -0.00 0.02 0.01 0.00 0.01 0.01 0.00 -0.11 -0.05 -0.03 -0.00 0.00 0.00 0.01 0.01 0.00 0.02 -0.02 0.00 -0.02 0.01 -0.00 -0.57 -0.32 -0.21 -0.03 -0.03 -0.02 0.60 0.32 0.17 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 0.01 -0.01 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.11 0.07 -0.02 -0.01 0.00 -0.00 0.09 -0.06 0.02 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 -0.09 0.06 -0.02 -0.00 -0.01 -0.00 0.63 -0.40 0.14 -0.51 0.32 -0.11 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.03 0.01 -0.00 0.00 -0.00 0.03 -0.05 0.03 0.02 -0.09 0.03 0.00 0.04 0.10 -0.09 -0.02 0.01 -0.07 0.08 0.07 0.04 0.03 -0.10 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.02 0.00 -0.00 -0.00 -0.12 -0.17 -0.03 -0.00 0.10 0.31 0.09 0.07 -0.24 0.01 -0.01 -0.00 0.13 0.10 -0.26 -0.16 -0.31 -0.09 -0.02 0.06 0.23 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.11 0.12 -0.21 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.02 -0.04 -0.00 0.37 -0.08 0.01 -0.03 0.06 0.05 -0.36 -0.03 -0.01 0.27 0.02 0.01 0.00 0.02 -0.02 -0.04 -0.01 -0.02 0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.01 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.03 0.05 0.04 0.03 0.02 -0.05 -0.01 0.00 0.02 -0.00 0.01 -0.01 -0.03 0.05 0.01 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.04 0.00 0.01 0.01 0.03 -0.07 0.03 -0.02 -0.01 0.04 0.02 0.03 0.01 0.01 0.01 -0.00 -0.05 -0.03 0.23 0.00 0.06 -0.16 0.01 0.02 0.02 0.01 -0.01 -0.01 0.02 0.07 -0.18 -0.03 -0.04 0.18 0.03 0.03 -0.07 -0.16 0.13 -0.04 -0.01 0.02 0.07 0.03 0.05 -0.02 0.16 -0.05 -0.29 0.25 -0.23 -0.50 0.10 -0.41 0.32 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.11 0.21 -0.05 -0.05 0.03 -0.02 -0.24 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 0.06 -0.03 0.01 -0.11 0.07 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.72 -0.42 0.16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.30 0.20 -0.06 -0.00 0.00 -0.00 0.04 -0.01 0.01 -0.03 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.03 0.13 -0.04 -0.01 0.06 -0.01 0.01 0.04 0.05 0.05 0.02 0.00 0.14 -0.18 -0.14 -0.10 -0.09 0.22 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.11 0.17 0.04 -0.03 0.03 0.19 -0.04 -0.06 -0.01 -0.02 0.01 0.03 0.06 0.05 -0.17 -0.05 -0.09 -0.01 -0.03 -0.06 -0.02 -0.03 -0.02 0.14 0.01 0.04 -0.08 -0.09 -0.19 -0.08 0.02 -0.03 -0.01 0.01 0.02 -0.06 -0.00 -0.02 0.06 -0.18 -0.21 0.31 0.04 0.03 0.01 -0.00 -0.17 -0.37 -0.18 -0.27 0.07 0.08 -0.04 -0.17 0.12 -0.12 -0.21 0.05 -0.18 0.11 0.01 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.09 -0.02 0.01 -0.10 -0.01 -0.03 -0.12 -0.20 -0.08 -0.04 -0.03 0.08 -0.11 -0.09 -0.06 -0.05 0.12 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.03 -0.04 0.02 -0.02 -0.02 0.03 -0.02 0.00 0.12 -0.01 0.02 0.01 0.07 0.10 -0.04 -0.13 -0.22 -0.03 -0.00 -0.04 -0.11 -0.01 -0.01 0.05 0.00 0.01 -0.03 0.20 0.50 0.38 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 0.11 0.12 -0.02 0.04 -0.01 0.01 0.20 0.39 0.19 0.06 0.04 -0.17 0.03 -0.02 -0.06 0.04 -0.04 -0.05 0.01 -0.03 0.02 0.02 0.04 0.01 -0.00 0.00 0.01 -0.00 -0.16 0.03 -0.02 0.10 -0.04 0.01 -0.03 -0.11 0.11 0.03 -0.02 -0.12 0.16 0.13 0.08 0.07 -0.18 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.20 0.31 0.03 0.02 0.11 0.16 -0.10 -0.11 0.17 0.02 -0.02 -0.01 0.07 0.08 -0.10 -0.17 -0.30 -0.07 -0.02 -0.09 -0.18 0.01 0.00 -0.06 -0.00 -0.01 0.03 -0.17 -0.18 0.28 -0.02 0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 0.07 0.20 -0.08 0.01 -0.02 0.02 -0.06 -0.24 0.16 0.14 -0.32 -0.04 0.03 0.07 -0.03 0.03 0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 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 0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.07 0.01 -0.04 0.06 -0.01 -0.00 0.01 0.04 -0.07 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.03 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.06 -0.02 -0.16 0.02 -0.10 0.10 0.01 0.02 -0.00 -0.18 0.33 0.06 0.02 -0.00 -0.06 -0.01 -0.01 0.06 -0.04 -0.05 0.02 0.09 -0.04 0.05 0.01 0.00 -0.01 -0.04 -0.06 0.02 0.07 -0.14 0.08 0.31 -0.37 -0.46 0.17 -0.45 0.24 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.00 -0.00 0.03 -0.01 0.00 0.01 0.00 0.03 0.01 -0.00 0.02 -0.03 -0.02 -0.02 -0.02 0.05 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.14 -0.07 0.06 0.09 -0.01 -0.02 -0.01 0.04 -0.00 0.01 -0.00 -0.03 -0.03 0.05 -0.06 -0.11 -0.04 0.04 0.07 0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.07 -0.11 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.37 0.50 -0.21 0.02 -0.02 0.01 -0.00 0.04 0.12 0.36 0.53 -0.19 0.02 -0.03 -0.02 0.03 -0.04 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.01 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 -0.01 -0.01 0.01 0.02 0.02 -0.06 0.01 0.02 0.01 0.00 -0.01 0.01 0.04 0.07 0.03 -0.05 -0.06 0.05 -0.03 -0.07 -0.05 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.07 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.08 0.09 -0.10 -0.01 0.01 -0.00 0.29 0.63 0.49 -0.24 -0.36 0.08 -0.06 0.06 0.05 -0.03 0.04 0.03 0.04 -0.09 0.03 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 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.00 -0.01 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 -0.01 0.05 -0.06 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 0.03 0.07 0.03 -0.07 0.00 -0.00 -0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.03 0.04 -0.03 0.05 0.02 -0.00 -0.00 -0.01 0.09 -0.07 0.05 0.04 0.09 0.07 -0.04 -0.07 0.02 0.34 -0.38 -0.32 0.17 -0.24 -0.16 -0.27 0.59 -0.18 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.09 0.02 0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.12 -0.11 0.09 0.07 -0.20 -0.01 0.01 0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.04 0.12 -0.09 -0.01 -0.02 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.04 0.04 0.08 -0.04 0.04 0.05 -0.00 -0.00 0.00 0.03 -0.05 -0.03 0.01 -0.03 0.04 0.03 -0.06 -0.01 -0.03 -0.04 0.02 0.38 -0.42 0.15 -0.02 -0.05 -0.03 0.07 0.09 -0.04 -0.21 0.25 0.26 0.25 -0.34 -0.27 0.08 -0.16 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.06 -0.03 -0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.08 0.09 0.07 -0.05 -0.03 0.09 0.00 0.00 -0.00 0.00 -0.00 0.01 0.08 -0.12 -0.03 -0.02 0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.15 0.25 0.01 0.00 0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.05 0.08 0.05 -0.05 0.08 0.05 -0.01 -0.01 0.03 0.03 -0.06 -0.02 0.02 -0.08 0.06 0.05 -0.06 -0.07 0.01 0.01 -0.01 0.18 -0.25 0.01 0.01 0.04 0.04 -0.08 -0.11 0.06 -0.10 0.09 0.06 0.33 -0.45 -0.32 0.21 -0.44 0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.00 0.03 -0.02 0.00 -0.02 -0.06 0.04 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.03 -0.07 -0.06 0.02 0.04 0.03 0.07 0.05 -0.18 0.02 -0.03 -0.02 -0.00 0.01 0.05 0.07 0.05 -0.20 -0.03 0.00 0.16 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.11 -0.09 0.28 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.07 0.10 0.01 0.02 -0.01 0.02 0.01 0.06 0.10 -0.45 -0.57 0.45 -0.02 0.02 0.03 -0.02 0.03 0.02 -0.03 0.06 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.02 -0.01 0.04 -0.02 0.02 0.06 -0.02 0.07 -0.06 -0.03 0.04 0.04 0.05 -0.10 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.08 -0.09 -0.11 0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.03 0.07 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.02 0.00 -0.04 0.06 -0.01 0.01 0.02 0.01 -0.03 0.02 0.05 0.07 -0.03 0.06 0.04 0.07 -0.01 -0.02 -0.01 -0.02 -0.02 0.01 -0.35 0.38 0.42 0.26 -0.34 -0.34 -0.14 0.36 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -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 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.03 0.08 0.01 0.02 0.01 -0.07 -0.12 0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.02 0.01 -0.05 0.02 0.03 -0.02 0.00 -0.01 0.01 -0.00 0.00 0.01 0.04 0.05 -0.05 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.44 0.61 -0.26 0.02 -0.03 0.01 -0.10 -0.23 -0.18 -0.26 -0.36 0.16 0.02 -0.02 -0.02 -0.02 0.03 0.03 0.01 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 0.05 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.02 -0.03 -0.03 0.02 0.01 -0.04 -0.02 0.01 0.05 -0.03 0.08 -0.07 0.07 -0.10 -0.03 0.06 -0.11 0.00 -0.03 -0.02 0.12 0.06 0.08 -0.04 -0.01 -0.06 -0.12 -0.06 -0.01 0.30 -0.03 -0.06 -0.06 -0.02 -0.00 0.10 0.05 0.07 -0.03 -0.09 0.24 -0.14 0.07 -0.06 -0.15 -0.02 -0.01 0.06 -0.02 -0.06 0.21 0.09 -0.13 -0.07 -0.04 0.12 -0.08 -0.01 -0.02 0.01 -0.47 0.32 -0.25 0.02 0.00 0.00 -0.06 -0.08 0.04 0.10 -0.06 -0.16 0.18 -0.25 -0.18 -0.00 0.01 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.05 -0.00 0.01 -0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.02 0.02 0.02 -0.02 -0.01 0.04 0.02 -0.02 -0.05 0.02 -0.05 0.04 -0.05 0.05 0.03 -0.04 0.08 0.01 -0.08 -0.03 0.28 0.15 0.20 -0.10 -0.03 -0.15 -0.30 0.06 -0.03 -0.17 -0.07 -0.17 -0.17 -0.07 -0.01 0.31 0.14 0.19 -0.10 0.04 -0.10 0.04 -0.02 0.02 0.06 -0.04 -0.01 0.15 0.01 0.00 -0.06 -0.05 0.08 0.03 0.02 -0.06 0.05 -0.22 -0.27 0.12 0.14 -0.03 0.10 0.08 0.13 0.10 -0.07 -0.10 0.03 -0.19 0.19 0.24 0.03 -0.02 -0.07 -0.06 0.13 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.08 -0.08 -0.20 0.04 -0.13 0.12 -0.01 0.02 0.01 -0.16 0.28 0.08 0.01 0.00 -0.02 -0.02 -0.02 0.01 0.00 0.02 0.03 0.03 -0.06 0.03 0.01 0.02 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.01 -0.02 0.07 -0.08 0.05 -0.05 -0.06 0.00 0.00 -0.02 0.02 -0.10 0.12 0.00 0.01 -0.03 -0.01 0.03 0.00 0.04 0.05 -0.03 -0.21 0.20 -0.07 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.30 0.34 0.34 0.26 -0.30 -0.36 -0.08 0.17 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.02 0.01 -0.03 0.03 -0.07 0.07 0.01 -0.01 0.03 -0.05 0.01 0.01 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.00 0.04 -0.06 -0.03 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.09 0.15 0.05 0.06 -0.12 -0.01 0.00 0.01 -0.00 0.02 -0.01 -0.06 0.08 -0.14 -0.04 -0.09 0.16 0.02 -0.02 -0.02 0.03 0.49 -0.42 0.25 0.02 0.05 0.06 -0.00 0.00 0.01 -0.07 0.03 0.18 -0.15 0.15 0.29 0.13 -0.37 0.23 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.10 -0.09 0.21 -0.02 -0.08 -0.13 0.13 0.22 -0.01 0.01 -0.01 -0.02 0.10 0.16 0.03 -0.05 -0.06 0.07 -0.02 -0.07 -0.09 -0.01 0.02 0.01 0.01 -0.02 0.00 -0.05 -0.07 0.04 0.00 0.00 -0.02 0.01 -0.02 0.00 -0.01 0.02 0.01 0.09 0.08 -0.23 -0.00 0.02 0.00 -0.21 -0.54 -0.58 -0.03 -0.08 -0.11 -0.02 0.01 0.04 -0.02 0.01 0.04 0.02 -0.05 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.03 0.02 0.08 0.01 -0.05 0.06 0.06 -0.06 0.04 0.01 0.04 -0.14 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.03 -0.02 -0.09 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.04 0.09 -0.01 -0.01 -0.01 0.05 0.00 0.00 -0.00 0.04 0.01 -0.16 -0.01 -0.03 0.09 -0.02 0.01 0.04 0.00 0.00 0.01 -0.61 0.61 -0.26 0.02 0.03 0.04 0.01 0.01 0.01 0.01 -0.04 0.04 0.07 -0.13 0.01 0.07 -0.20 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.06 -0.06 0.06 0.07 -0.05 -0.02 0.03 0.17 0.00 -0.00 0.00 -0.03 -0.02 0.09 -0.05 -0.11 -0.08 0.12 0.17 -0.07 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.33 -0.46 0.19 -0.00 0.01 -0.00 -0.14 -0.26 -0.09 -0.35 -0.49 0.23 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 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 0.05 -0.02 -0.16 -0.02 0.10 -0.14 0.00 0.00 0.04 -0.04 -0.09 0.39 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 -0.09 -0.14 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 0.08 -0.01 -0.05 0.02 0.15 -0.00 -0.00 0.00 0.06 -0.06 -0.11 -0.01 -0.02 0.08 -0.05 0.12 -0.05 0.00 0.00 -0.00 -0.22 0.27 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.23 -0.32 -0.19 0.10 -0.16 -0.05 0.20 -0.48 0.18 -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 0.01 -0.01 -0.05 -0.00 0.02 -0.03 0.05 -0.06 0.02 -0.01 -0.04 0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.06 0.15 -0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.11 0.07 -0.09 -0.07 0.00 0.00 -0.00 -0.05 0.11 -0.02 0.08 -0.10 -0.10 -0.00 -0.04 0.08 -0.00 -0.00 0.00 -0.30 0.28 -0.14 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.31 0.34 0.39 -0.23 0.29 0.31 -0.13 0.25 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 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 0.00 0.00 0.00 -0.00 -0.00 0.00 0.11 0.31 -0.06 -0.13 -0.10 0.08 0.21 0.21 -0.00 0.00 -0.01 -0.11 -0.27 -0.30 0.02 -0.05 -0.25 0.04 0.11 0.14 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.12 0.11 -0.24 0.01 -0.01 0.01 0.23 0.46 0.31 0.03 0.10 0.17 -0.00 -0.00 0.01 0.01 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.05 -0.01 0.01 0.00 0.02 -0.02 0.03 0.03 -0.02 -0.10 -0.01 -0.01 -0.00 0.02 0.03 -0.01 -0.01 -0.02 0.00 -0.03 0.16 -0.21 0.01 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.10 -0.25 0.11 0.08 -0.18 0.06 0.00 0.00 -0.00 0.01 -0.18 0.29 -0.06 0.15 -0.06 -0.13 0.34 -0.18 -0.03 -0.04 0.02 -0.25 0.27 -0.09 -0.01 -0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.09 0.20 0.04 0.03 -0.22 0.19 -0.43 0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.02 0.04 0.01 -0.01 0.03 -0.01 0.06 -0.07 0.02 0.02 -0.02 -0.03 -0.04 0.02 0.02 0.03 -0.02 0.10 -0.07 -0.21 -0.01 -0.02 0.00 -0.02 -0.02 0.03 0.03 0.04 -0.02 -0.09 0.12 0.09 -0.17 0.21 0.23 -0.00 -0.01 0.01 -0.08 0.01 0.30 0.16 -0.18 -0.25 0.09 -0.11 -0.13 0.05 0.07 -0.03 -0.12 0.18 -0.04 -0.00 0.01 0.03 -0.03 -0.04 0.01 0.25 -0.30 -0.30 -0.20 0.27 0.20 0.03 0.06 -0.22 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.11 -0.11 0.20 0.21 0.28 -0.16 -0.13 -0.17 0.13 0.02 -0.02 -0.02 0.08 0.12 -0.05 0.10 0.09 -0.21 -0.16 -0.22 0.13 -0.02 0.03 0.01 -0.03 0.04 0.03 0.02 0.03 -0.03 -0.01 0.01 0.03 0.03 -0.04 -0.03 0.02 -0.04 -0.01 -0.34 -0.47 0.18 0.02 -0.00 0.01 0.04 -0.01 -0.18 0.18 0.26 -0.09 0.04 -0.04 -0.06 -0.03 0.04 0.04 -0.01 0.03 -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 -0.03 -0.07 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.36 0.85 0.00 0.00 -0.00 0.07 0.07 -0.13 0.02 0.14 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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.03 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.15 -0.35 -0.00 -0.00 0.00 0.19 0.19 -0.32 0.04 0.33 0.75 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.05 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.02 -0.03 -0.00 -0.02 -0.03 0.11 -0.61 0.67 0.01 -0.03 0.03 0.14 -0.07 -0.35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 0.04 -0.06 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.41 -0.40 0.68 0.02 0.18 0.41 0.01 -0.03 0.04 0.00 -0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 -0.07 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 0.01 -0.02 0.14 -0.65 0.73 -0.02 0.01 0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.05 -0.26 0.28 -0.01 0.03 -0.04 -0.33 0.18 0.84 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -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 -0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.28 0.14 0.95 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 17 16 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 17 17 16 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 34.96885 34.96885 31.97207 18.99840 18.99840 18.99840 15.99491 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 413.94557 0.99981 -0.01932 0.00324 0.01933 0.99981 -0.00261 -0.00319 0.00267 0.99999 asymmetric 1 0.00953 0.00660 0.00556 0.19854 0.13742 0.11586 510035.9 12.06 25.15 45.73 59.78 68.90 92.89 120.41 146.21 174.96 195.74 240.12 253.44 259.57 288.57 307.27 337.87 376.87 414.38 436.12 446.20 493.91 508.77 536.19 569.80 621.07 628.98 652.22 664.65 667.42 706.74 732.04 758.31 777.71 795.33 817.31 838.69 888.98 907.58 951.52 954.58 1033.41 1045.55 1063.27 1065.49 1083.70 1170.82 1195.19 1214.77 1221.85 1240.52 1303.50 1323.99 1336.92 1426.31 1434.77 1488.56 1526.82 1532.69 1550.67 1575.45 1585.64 1630.69 1641.62 1695.36 1696.65 1791.69 1818.59 1837.69 1874.79 1896.60 1904.52 1915.04 1922.62 2032.83 2058.83 2083.87 2152.95 2156.75 2179.60 2305.69 2332.66 2343.05 2346.28 4619.29 4621.39 4634.56 4640.06 4653.20 4655.45 5050.14 0.194262 0.216377 0.217321 0.138893 -2528.238568 -2528.216454 -2528.215510 -2528.293938 135.779 81.932 165.066 0.000 0.000 0.000 0.889 2.981 43.952 0.889 2.981 35.874 134.001 75.971 85.240 1 0.593 1.987 8.361 2 0.593 1.986 6.901 3 0.594 1.983 5.715 4 0.594 1.981 5.184 5 0.595 1.978 4.903 6 0.597 1.971 4.313 7 0.601 1.960 3.802 8 0.604 1.948 3.423 9 0.609 1.931 3.075 10 0.614 1.917 2.859 11 0.624 1.883 2.470 12 0.628 1.872 2.369 13 0.629 1.866 2.324 14 0.638 1.839 2.128 15 0.644 1.820 2.013 16 0.655 1.788 1.842 17 0.669 1.742 1.649 18 0.685 1.696 1.486 19 0.695 1.668 1.400 20 0.699 1.654 1.362 21 0.722 1.589 1.197 22 0.730 1.568 1.150 23 0.744 1.528 1.069 24 0.763 1.479 0.977 25 0.793 1.401 0.853 26 0.797 1.389 0.836 27 0.812 1.354 0.786 28 0.820 1.334 0.760 29 0.821 1.330 0.755 30 0.847 1.270 0.680 31 0.864 1.231 0.637 32 0.882 1.190 0.594 33 0.896 1.160 0.564 34 0.908 1.134 0.538 35 0.924 1.100 0.508 36 0.940 1.068 0.480 37 0.978 0.994 0.420 0.129918e-63 -63.886331 -147.103713 0.293833e+26 25.468101 58.642469 0.254239e-79 -79.594759 -183.273705 1 0.247167e+02 1.392991 3.207480 2 0.118502e+02 1.073724 2.472341 3 0.651292e+01 0.813776 1.873789 4 0.497890e+01 0.697133 1.605208 5 0.431752e+01 0.635234 1.462680 6 0.319690e+01 0.504730 1.162183 7 0.245938e+01 0.390825 0.899909 8 0.201884e+01 0.305102 0.702523 9 0.167992e+01 0.225289 0.518746 10 0.149616e+01 0.174978 0.402902 11 0.120875e+01 0.082337 0.189588 12 0.114172e+01 0.057558 0.132533 13 0.111314e+01 0.046550 0.107185 14 0.993956e+00 -0.002633 -0.006062 15 0.928688e+00 -0.032130 -0.073982 16 0.836936e+00 -0.077307 -0.178007 17 0.740808e+00 -0.130295 -0.300014 18 0.664702e+00 -0.177373 -0.408417 19 0.626291e+00 -0.203224 -0.467941 20 0.609684e+00 -0.214895 -0.494814 21 0.539775e+00 -0.267788 -0.616604 22 0.520524e+00 -0.283559 -0.652920 23 0.487633e+00 -0.311907 -0.718193 24 0.451359e+00 -0.345478 -0.795493 25 0.403120e+00 -0.394566 -0.908522 26 0.396326e+00 -0.401948 -0.925519 27 0.377273e+00 -0.423344 -0.974786 28 0.367596e+00 -0.434629 -1.000770 29 0.365481e+00 -0.437136 -1.006542 30 0.337193e+00 -0.472122 -1.087101 31 0.320497e+00 -0.494177 -1.137884 32 0.304275e+00 -0.516734 -1.189825 33 0.292958e+00 -0.533195 -1.227727 34 0.283137e+00 -0.548003 -1.261823 35 0.271449e+00 -0.566311 -1.303979 36 0.260649e+00 -0.583944 -1.344581 37 0.237213e+00 -0.624861 -1.438796 0.575007e+10 9.759673 22.472478 1 0.252218e+02 1.401776 3.227708 2 0.123607e+02 1.092043 2.514522 3 0.703209e+01 0.847084 1.950484 4 0.550394e+01 0.740674 1.705464 5 0.484637e+01 0.685417 1.578230 6 0.373577e+01 0.572380 1.317954 7 0.300969e+01 0.478522 1.101837 8 0.257983e+01 0.411592 0.947725 9 0.225275e+01 0.352713 0.812152 10 0.207750e+01 0.317540 0.731164 11 0.180808e+01 0.257218 0.592267 12 0.174640e+01 0.242144 0.557557 13 0.172028e+01 0.235599 0.542486 14 0.161263e+01 0.207535 0.477867 15 0.155473e+01 0.191656 0.441304 16 0.147492e+01 0.168768 0.388602 17 0.139375e+01 0.144186 0.332001 18 0.133176e+01 0.124427 0.286503 19 0.130140e+01 0.114410 0.263440 20 0.128849e+01 0.110081 0.253470 21 0.123577e+01 0.091937 0.211694 22 0.122177e+01 0.086988 0.200297 23 0.119842e+01 0.078608 0.181001 24 0.117359e+01 0.069517 0.160068 25 0.114227e+01 0.057767 0.133014 26 0.113802e+01 0.056151 0.129293 27 0.112637e+01 0.051680 0.118997 28 0.112059e+01 0.049445 0.113852 29 0.111934e+01 0.048960 0.112735 30 0.110307e+01 0.042605 0.098101 31 0.109390e+01 0.038978 0.089750 32 0.108531e+01 0.035552 0.081862 33 0.107950e+01 0.033224 0.076501 34 0.107460e+01 0.031247 0.071950 35 0.106893e+01 0.028951 0.066661 36 0.106386e+01 0.026884 0.061904 37 0.105342e+01 0.022600 0.052039 0.100000e+01 0.000000 0.000000 0.331031e+09 8.519869 19.617723 0.154369e+08 7.188559 16.552269 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2388 1.1816 -1.5224 2.2909 -188.2711 -208.4405 -153.7290 18.6893 10.5897 4.1225 -4.7909 -24.9603 29.7512 18.6893 10.5897 4.1225 -96.3652 -83.4550 1.0198 -73.3952 97.4171 10.0278 -24.2751 -3.1632 40.6782 -17.9778 -6949.5465 -4506.1953 -2114.2370 423.9826 38.7949 367.0799 57.4776 -23.6050 1.1102 -2088.8246 -1466.0445 -1069.6223 -72.9792 62.5403 43.0531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2528.4328309 1.022E-9 8.165E-6 0.1942624 0.216377 -2528.2164539 -2528.2155097 -2528.2939378 -11.6606529,-2.5714709,14.2321237,-12.5678954,-18.8966943,-0.1079505 C01 [X(C13H7Cl2F3N2O4S1)] -0.8206678 -0.1874094 0.3221247 -0.0394331 0.0452442 0.0146717 0.0954213 -1.0663967 -0.2930298 0.0376457 -0.3493593 -0.160494 -0.1338349 -0.0506118 -0.0920785 -0.0312011 -0.0993288 0.1531878 -0.0735085 0.0886266 -0.9797738 3.9577447 0.4162641 0.5598363 0.3934531 3.6973534 0.2748807 -0.4038977 0.0601412 2.7415347 -0.881461 -0.4623308 -0.021212 -0.4096857 -0.8483707 0.0981934 -0.0402258 0.0878641 -0.514838 -0.3897732 0.0277488 0.1398571 0.0334092 -0.5483283 -0.1469066 0.1171268 -0.1646787 -1.1971384 -0.8538076 0.4131351 -0.0978363 0.4051443 -0.8830945 0.2435181 -0.1063032 0.2428143 -0.5413385 -1.3980285 -0.312388 -0.486054 -0.2062819 -1.1515921 -0.2681743 -0.6016839 -0.5321504 -1.4663723 -0.9572633 -0.1444935 -0.01906 -0.1734347 -1.5214458 0.2926487 0.270958 0.5930264 -1.186967 -0.780298 -0.2218869 -0.3282762 -0.2382524 -0.4716144 0.0116993 -0.4846784 0.0023389 -2.1431574 -1.5982121 -0.782187 0.2089935 -0.8888523 -0.8849093 0.2145934 0.3255701 0.2794114 -0.9149691 -2.4402986 -0.219711 -0.4277331 -0.7776315 -1.1907883 -0.5164011 -0.1952774 -0.3613321 -0.9287112 2.7325465 1.3525376 0.5563066 1.5382702 1.2077251 0.0233171 0.6205638 -0.0503151 2.9872819 -0.4970266 -0.0948882 -0.0873771 -0.0419849 -0.5707148 -0.0492615 0.1165056 -0.1122977 -0.2765331 -0.0257611 0.075164 0.0585907 -0.0097621 0.0674694 0.0346773 0.0662287 -0.2053693 -0.0884224 -0.1728683 -0.0082316 0.0413259 0.0484407 -0.5343388 -0.0818203 0.0418531 0.0722398 -0.4405749 1.4626101 0.4427782 0.5199677 0.8149747 0.5021426 0.2868999 1.0408338 0.2273919 0.383591 -0.0159968 -0.0430968 -0.0025964 0.1197059 0.1774631 -0.1441732 -0.0825004 0.3852486 0.0658871 0.0433362 -0.0247897 -0.0548593 -0.1020944 1.6485393 0.4468584 -0.0748262 0.2457277 0.4409587 -0.0951686 -0.0126665 -0.0107236 0.0083105 -0.7102872 0.1218789 0.0142593 0.0972015 -0.0168149 -0.7269753 -0.2922094 -0.1564235 -0.2749952 -0.1679623 -0.2631834 0.1057608 -0.0954805 1.5113054 -0.2884642 0.0185319 -0.13466 -0.0947534 -0.1539771 -0.0743018 -0.5938564 -0.2304524 -0.4987759 2.1728838 0.0441746 -0.0507147 -0.0037021 2.3666828 -0.3408831 0.01662 -0.3185682 2.4220516 -0.92193 -0.4164079 -0.6219229 -0.5561174 -0.1930736 -0.3631779 -0.6599489 -0.3061949 -0.28521 0.1994521 0.1151712 0.0596025 0.0646201 -0.0026078 0.0392575 0.543593 0.2884879 -0.0084173 0.448185 0.2269653 0.3484483 0.35035 0.0816443 0.2334071 -0.0275721 -0.0401982 -0.0387877 0.187922 0.0033009 0.0223321 -0.0075623 0.1381216 -0.0359729 0.0220685 -0.0251795 0.1418456 0.1383795 -0.0105336 0.0079962 0.0195462 0.3631416 0.0750331 -0.0466708 0.0848273 0.4318256 0.1701746 -0.0020252 0.0007563 -0.0129207 0.115548 0.0399669 -0.0058273 0.0172975 0.1314229 0.1916629 0.002657 0.0193865 0.0250631 0.0921621 -0.054366 0.0230592 -0.0342677 0.0714197 0.1411398 -0.0640833 0.0063813 -0.0562338 0.1593995 0.0139046 0.0199138 0.0043303 0.1174923 0.2022004 -0.0062632 0.0278776 -0.0286781 0.1869995 0.0025472 0.0176929 0.0293337 0.1378453 0.1683638 -0.0148686 -0.0008027 -0.0025653 0.1944384 0.0251826 -0.003476 0.0195347 0.102834 314.242035|54.0156257|330.7646925|26.1386542|9.622975|371.5378756 0.000010492 0.000002196 -0.000001099 0.000003809 -0.000003089 0.000008172 -0.000004555 0.000010186 -0.000002837 0.000017498 0.000003718 0.000001983 0.000016114 0.000007908 -0.000002607 0.000019627 0.000010276 -0.000003861 -0.000003832 0.000011359 -0.000012365 -0.000010134 0.000005104 -0.000009784 -0.000007489 -0.000016183 0.000006904 -0.000002145 -0.000023364 0.000015512 0.000003333 -0.000000991 0.000003279 0.000001351 -0.000006828 0.000016043 -0.000003811 0.000001009 -0.000004413 0.000004005 0.000010769 -0.000005879 0.000008334 0.000007975 -0.000006217 -0.000010466 -0.000003096 -0.000006089 -0.000000868 0.000007678 -0.000005835 0.000006377 0.000009308 -0.000001653 -0.000000423 0.000005327 -0.000003677 -0.000001734 -0.000006961 0.000001550 -0.000009056 -0.000002838 0.000000116 0.000009652 0.000006296 0.000005227 -0.000012901 -0.000016779 -0.000000362 0.000003047 -0.000006862 0.000009380 -0.000006645 -0.000009125 0.000005459 0.000006782 0.000006341 -0.000004005 -0.000003499 0.000004950 -0.000002962 -0.000008671 0.000005323 -0.000006996 -0.000001726 0.000005066 -0.000004455 -0.000014022 -0.000002933 -0.000001689 0.000003111 -0.000011549 0.000009990 -0.000011552 -0.000010191 0.000003167 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9555,3.5862,1.4288;1.9097,-.9869,-2.501;-1.6376,-2.4588,-.2797;-.381,3.3988,-1.2458;-1.2574,2.0685,-2.7162;-2.5231,3.4468,-1.6218;-2.4374,-2.7386,-1.4734;-1.804,-3.2816,.9158;4.236,-.3408,3.2657;5.0484,.4311,1.414;-.0288,-2.6022,-.8209;4.2056,-.2086,2.0426;-1.7924,-.7387,.197;-1.6224,.2294,-.7873;-1.6662,1.5723,-.4323;1.0315,-2.017,-.1051;-2.0079,-.4087,1.5288;-1.8914,1.9151,.9116;-2.0659,.9348,1.8818;2.0023,-1.238,-.7653;1.1502,-2.1996,1.2797;-1.4585,2.6178,-1.5013;3.1149,-.8399,1.3042;3.048,-.655,-.0732;2.1778,-1.6064,1.9909;-1.4416,-.0515,-1.8165;-.0067,-2.4519,-1.8276;-2.125,-1.1755,2.2824;-2.2363,1.2175,2.9118;.4303,-2.8165,1.7988;3.7853,-.056,-.5878;2.2573,-1.7492,3.0589; Gaussian 16 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H7Cl2F3N2O4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9555,3.5862,1.4288;1.9097,-.9869,-2.501;-1.6376,-2.4588,-.2797;-.381,3.3988,-1.2458;-1.2574,2.0685,-2.7162;-2.5231,3.4468,-1.6218;-2.4374,-2.7386,-1.4734;-1.804,-3.2816,.9158;4.236,-.3408,3.2657;5.0484,.4311,1.414;-.0288,-2.6022,-.8209;4.2056,-.2086,2.0426;-1.7924,-.7387,.197;-1.6224,.2294,-.7873;-1.6662,1.5723,-.4323;1.0315,-2.017,-.1051;-2.0079,-.4087,1.5288;-1.8914,1.9151,.9115;-2.0659,.9348,1.8818;2.0023,-1.238,-.7653;1.1502,-2.1996,1.2797;-1.4585,2.6178,-1.5013;3.1149,-.8399,1.3042;3.048,-.655,-.0732;2.1778,-1.6064,1.9909;-1.4416,-.0515,-1.8165;-.0067,-2.4519,-1.8276;-2.125,-1.1755,2.2824;-2.2363,1.2175,2.9118;.4303,-2.8165,1.7988;3.7853,-.056,-.5878;2.2573,-1.7492,3.0589; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gau #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flusulfamide CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 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 641 A 616 A 616 1004 641 104 104 2830.1601114087 32 32 32 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 -0.0438788839 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.162120 0.000000 6.289773 4.436696 0.000000 3.109316 5.104599 6.068254 0.000000 4.468984 4.405988 5.155346 2.167941 0.000000 3.106031 6.330889 6.120510 2.175380 2.167794 0.000000 6.975502 4.798146 1.463865 6.476767 5.103472 6.187750 0.000000 6.888518 5.543663 1.460791 7.164145 6.489516 7.226803 2.530661 0.000000 7.558433 6.251729 7.180221 7.460220 8.471510 9.160690 8.528990 7.117076 0.000000 7.681727 5.214335 7.478177 6.734956 7.713847 8.696960 8.626816 7.809511 2.164413 0.000000 6.860675 3.031465 1.703484 6.026311 5.188216 6.591888 2.499224 2.574724 6.324740 6.322432 0.000000 7.261978 5.149852 6.678290 6.698043 7.594515 8.489085 7.930503 6.843143 1.230621 1.230743 5.644314 0.000000 4.499782 4.587655 1.791643 4.603520 4.080829 4.621624 2.684384 2.642579 6.776264 7.046034 2.760297 6.297916 0.000000 4.036010 4.110044 2.735740 3.434588 2.690070 3.443674 3.153455 3.906456 7.146531 7.027519 3.249454 6.493517 1.390954 0.000000 2.757352 4.859653 4.034074 2.376909 2.372685 2.379628 4.501404 5.039491 7.222983 7.056701 4.500957 6.616269 2.398434 1.389683 0.000000 6.532276 2.751903 2.711096 5.712055 5.361836 6.692435 3.798257 3.268295 4.943741 4.943299 1.406774 4.237616 3.114515 3.543361 4.502018 0.000000 3.996451 5.649903 2.758739 4.984224 4.971939 5.005608 3.824423 2.944602 6.481352 7.107028 3.774825 6.237920 1.388924 2.433079 2.808402 3.807142 0.000000 1.750415 5.875033 4.540334 3.022752 3.685969 3.026975 5.257705 5.197434 6.940943 7.114480 5.184302 6.554644 2.750104 2.408296 1.405076 5.003900 2.407232 0.000000 2.692065 6.221533 4.046188 4.323474 4.804241 4.335180 4.988876 4.333496 6.577016 7.147481 4.895350 6.376966 2.390350 2.796042 2.433355 4.717517 1.390278 1.390280 0.000000 6.614398 1.756249 3.869722 5.235515 5.036368 6.569581 4.739624 4.635738 4.695050 4.100515 2.447260 3.714622 3.946502 3.910518 4.633177 1.408915 4.693808 5.283443 5.317714 0.000000 6.568246 4.042481 3.204803 6.329653 6.323049 7.334337 4.554241 3.167093 4.113604 4.704786 2.442228 3.725802 3.459114 4.226067 5.008997 1.401811 3.639024 5.130059 4.530986 2.415114 0.000000 3.125724 5.033693 5.224579 1.355066 1.348418 1.354644 5.445222 6.384709 7.994053 7.457874 5.454866 7.254633 3.776449 2.498234 1.509630 5.443471 4.317780 2.550115 3.827117 5.233143 6.143807 0.000000 6.731556 3.994248 5.264570 6.057243 6.613640 7.663117 6.492170 5.505287 2.313745 2.316509 4.183785 1.460609 5.031675 5.287684 5.629644 2.777047 5.145760 5.727753 5.506690 2.383132 2.389422 6.382966 0.000000 6.728926 2.701854 5.025023 5.437493 5.739345 7.089400 6.032528 5.605246 3.557875 2.719050 3.717070 2.452735 4.848656 4.806740 5.226235 2.433516 5.309318 5.654482 5.701017 1.382871 2.796016 5.749712 1.391411 0.000000 6.660554 4.542407 4.521027 6.486623 6.889391 7.790037 5.880794 4.451627 2.731893 3.567225 3.710343 2.463461 4.442300 5.052755 5.545525 2.423992 4.378129 5.488619 4.947614 2.786277 1.383346 6.577425 1.391844 2.433740 0.000000 4.901909 3.546069 2.862716 3.654467 2.310391 3.666819 2.886169 4.246194 7.625456 7.265586 3.081122 6.841626 2.156233 1.082138 2.145516 3.592846 3.411663 3.392992 3.878126 3.791147 4.573617 2.687927 5.578681 4.853798 5.478528 0.000000 7.131654 2.504473 2.248555 5.891482 4.773741 6.416342 2.473105 3.383052 6.956938 6.661350 1.018116 6.144417 3.197352 3.298894 4.571147 2.057696 4.409660 5.488762 5.428606 2.576409 3.325271 5.283618 4.706481 3.954425 4.479725 2.796626 0.000000 4.840579 6.260655 2.906678 6.034468 6.021898 6.063574 4.080081 2.531011 6.490469 7.402247 4.007486 6.408512 2.156538 3.413124 3.889858 4.046215 1.081532 3.389120 2.148826 5.130942 3.574994 5.399117 5.340919 5.707841 4.334106 4.304862 4.796743 0.000000 2.808717 7.165739 4.905029 5.048429 5.775614 5.060181 5.909436 4.940898 6.666676 7.478574 5.778950 6.654912 3.375516 3.877671 3.410905 5.499322 2.146959 2.146345 1.081664 6.125037 5.080172 4.694867 5.954167 6.351417 5.320412 4.959763 6.395166 2.476919 0.000000 6.842695 4.901465 2.953683 6.968310 6.862720 7.723382 4.351660 2.447071 4.771237 5.658818 2.668174 4.594944 3.438540 4.492061 5.351113 2.150639 3.437285 5.344676 4.506648 3.396624 1.080833 6.632456 3.370217 3.876649 2.134224 4.921296 3.670742 3.075055 4.962100 0.000000 7.091415 2.836305 5.939323 5.452181 5.871364 7.289297 6.833904 6.626079 3.890168 2.416579 4.591715 2.668076 5.673822 5.418875 5.691573 3.414877 6.177758 6.193385 6.427811 2.146539 3.876340 5.956567 2.154900 1.080353 3.411369 5.369306 4.653611 6.664999 7.080131 4.956958 0.000000 6.990755 5.622709 5.178826 7.210617 7.764065 8.471046 6.600093 4.841027 2.437588 3.905138 4.583268 2.683717 5.060846 5.810339 6.214081 3.403676 4.725447 5.937182 5.222989 3.866637 2.143378 7.326203 2.154326 3.410655 1.080403 6.350864 5.431146 4.487347 5.386569 2.462727 4.301139 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2403,-2.4215,-1.584;1.4652,.5861,2.9002;-.0921,2.9218,-.5354;-2.4794,-2.3002,1.4283;-2.8019,-.3704,2.3622;-4.3221,-1.2039,1.0607;-.8598,3.8648,.2797;.4942,3.3629,-1.7986;4.3148,-2.6394,-1.634;4.1276,-3.1721,.4555;1.1614,2.4112,.4989;3.9383,-2.403,-.4865;-1.0421,1.435,-.8467;-1.656,.8138,.2359;-2.3394,-.3795,.035;1.8642,1.2179,.2517;-1.0902,.9029,-2.1288;-2.3996,-.9208,-1.2602;-1.7858,-.2834,-2.3326;2.074,.2796,1.2816;2.3764,.9369,-1.0225;-2.9843,-1.0603,1.2181;3.2308,-1.1504,-.2336;2.7607,-.8984,1.0515;3.0474,-.246,-1.2756;-1.5932,1.2396,1.2288;.867,2.5485,1.4638;-.5957,1.3936,-2.9561;-1.841,-.716,-3.3224;2.2488,1.6574,-1.8181;2.9131,-1.6135,1.8468;3.4338,-.4553,-2.2626; 0.1985432 0.1374192 0.1158552 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= 616 RedAO= T EigKep= 1.23D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.33D-07 NBFU= 613 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 617 618 618 618 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43283088231 -2528.43283088264 -0.000000000323 -2528.43283088 2 2.521473464553e+03 -1.162889178916e+04 3.748854519013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 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. PT537.800S 2023-01-26T01:35:57.000 -101.57980 -101.57815 -89.10409 -24.73225 -24.72829 -24.72828 -19.17953 -19.17948 -19.15500 -19.15494 -14.57459 -14.38570 -10.45271 -10.27911 -10.26999 -10.26885 -10.25334 -10.24301 -10.24053 -10.22913 -10.22217 -10.22057 -10.21357 -10.21345 -10.20740 -9.49445 -9.49287 -8.16540 -7.25908 -7.25765 -7.24912 -7.24901 -7.24775 -7.24705 -6.12840 -6.12786 -6.12619 -1.33695 -1.25507 -1.24945 -1.24591 -1.15938 -1.07948 -1.04892 -0.98526 -0.93360 -0.91724 -0.88202 -0.87990 -0.82503 -0.82013 -0.79235 -0.77502 -0.73772 -0.73100 -0.69411 -0.66570 -0.65674 -0.64111 -0.62243 -0.61519 -0.61224 -0.59805 -0.58134 -0.57123 -0.55869 -0.55760 -0.54219 -0.53812 -0.52295 -0.51121 -0.50187 -0.49389 -0.49294 -0.48789 -0.47852 -0.47470 -0.46367 -0.45869 -0.44879 -0.44771 -0.44256 -0.43845 -0.43309 -0.42568 -0.42285 -0.40061 -0.39977 -0.38501 -0.37919 -0.36535 -0.36482 -0.35925 -0.35064 -0.35031 -0.34313 -0.34205 -0.34002 -0.33795 -0.32219 -0.30339 -0.28597 -0.28375 -0.26750 -0.11932 -0.07664 -0.06319 -0.04413 -0.02901 -0.01112 -0.00726 -0.00177 0.01277 0.01679 0.02122 0.03063 0.03386 0.03829 0.04036 0.04332 0.04385 0.04920 0.05321 0.05785 0.05934 0.06671 0.06915 0.07181 0.07331 0.07496 0.08096 0.08831 0.09168 0.09654 0.09785 0.09994 0.10268 0.10509 0.10805 0.11151 0.11464 0.11921 0.12179 0.12636 0.12870 0.13594 0.13882 0.14272 0.14309 0.14426 0.14872 0.15052 0.15433 0.15734 0.16061 0.16070 0.16680 0.17404 0.17498 0.17949 0.18251 0.18580 0.18765 0.19167 0.19471 0.19603 0.19983 0.20166 0.20403 0.20694 0.20974 0.21252 0.21522 0.21742 0.22159 0.22185 0.22649 0.22721 0.22960 0.23401 0.23661 0.23936 0.24048 0.24536 0.24961 0.25158 0.25378 0.25551 0.25679 0.26508 0.26686 0.27235 0.27365 0.27600 0.27865 0.28097 0.28830 0.28917 0.29273 0.29756 0.30028 0.30549 0.30843 0.31296 0.31382 0.31966 0.32141 0.32367 0.32617 0.33168 0.33588 0.33809 0.34173 0.34428 0.34792 0.35069 0.35621 0.36119 0.36428 0.37003 0.37132 0.38009 0.38182 0.38956 0.39431 0.40028 0.40364 0.40930 0.41233 0.41777 0.42673 0.43579 0.43828 0.44610 0.44711 0.45647 0.46158 0.46503 0.47392 0.48365 0.48792 0.49638 0.50859 0.51020 0.51709 0.52064 0.52468 0.52965 0.53140 0.54165 0.54964 0.56893 0.57071 0.57276 0.57739 0.57972 0.58972 0.59955 0.60708 0.61447 0.62208 0.62762 0.63123 0.63605 0.64248 0.64742 0.65339 0.65633 0.65788 0.66483 0.68033 0.68613 0.68908 0.69208 0.69565 0.70906 0.71431 0.72137 0.72257 0.73845 0.74583 0.74651 0.75595 0.77055 0.77644 0.79637 0.80164 0.81817 0.82464 0.83562 0.83892 0.84473 0.85365 0.85913 0.86101 0.86732 0.87509 0.87874 0.88053 0.88323 0.88466 0.89004 0.90392 0.90617 0.91019 0.91652 0.92258 0.93608 0.94007 0.95103 0.95516 0.95835 0.96689 0.97103 0.97665 0.98056 0.99459 0.99999 1.00648 1.01475 1.02922 1.03647 1.04480 1.04731 1.05147 1.05712 1.06060 1.06827 1.07476 1.08906 1.09266 1.10607 1.11774 1.12054 1.14042 1.16362 1.16572 1.16923 1.17445 1.18035 1.19129 1.19849 1.20394 1.20801 1.21847 1.22227 1.22479 1.24032 1.24717 1.25253 1.26494 1.26971 1.28751 1.30140 1.30471 1.33104 1.35293 1.36370 1.37432 1.39690 1.40280 1.41698 1.43362 1.44218 1.44736 1.46975 1.47469 1.48093 1.48780 1.49214 1.49328 1.51596 1.52007 1.53160 1.53743 1.54201 1.55228 1.55555 1.56439 1.57026 1.58243 1.59885 1.60208 1.60950 1.62128 1.63134 1.65354 1.65831 1.67535 1.68270 1.68733 1.70874 1.71477 1.73201 1.73661 1.74727 1.76671 1.76921 1.77730 1.78959 1.80822 1.81891 1.85522 1.86464 1.86977 1.88161 1.89260 1.90030 1.90518 1.91438 1.92211 1.93070 1.93573 1.94678 1.95089 1.96600 1.97608 1.98224 1.98824 1.99565 2.00877 2.01089 2.02897 2.03300 2.04182 2.05224 2.08619 2.11094 2.11915 2.16047 2.17418 2.18840 2.20349 2.21769 2.24228 2.24463 2.25530 2.28699 2.29596 2.30326 2.31488 2.32475 2.33432 2.34571 2.39882 2.43214 2.44350 2.45302 2.46046 2.47469 2.50132 2.54151 2.54468 2.54739 2.55119 2.55895 2.60265 2.61256 2.65307 2.66371 2.68347 2.69013 2.69929 2.70876 2.73409 2.74751 2.75307 2.76144 2.76319 2.77386 2.77668 2.78221 2.79085 2.79228 2.80485 2.81070 2.81732 2.82843 2.83493 2.83757 2.84329 2.85638 2.86822 2.87646 2.88375 2.88798 2.88954 2.89953 2.91572 2.92546 2.94537 2.96203 2.98189 2.99097 3.01027 3.03591 3.07505 3.07938 3.10137 3.10515 3.11833 3.13337 3.17522 3.18422 3.23611 3.24979 3.28226 3.28776 3.33582 3.34026 3.34243 3.37783 3.44145 3.47396 3.49242 3.49610 3.54015 3.54704 3.55468 3.58341 3.67175 3.67553 3.69639 3.72676 3.73110 3.73526 3.75580 3.75909 3.76262 3.77708 3.80143 3.81216 3.82149 3.85319 3.89502 3.90583 3.91741 3.95282 3.96717 4.07959 4.09055 4.10036 4.15339 4.15498 4.15677 4.19920 4.33052 4.51798 4.68572 4.70566 4.81308 4.82098 4.89402 4.89724 4.93201 4.97271 4.99701 5.04927 5.05242 5.07079 5.08760 5.10044 5.13970 5.15642 5.30337 5.72504 6.23745 6.30561 6.34894 6.35839 6.38904 6.39859 6.41830 6.48043 6.71417 6.75774 8.16260 9.79774 9.80188 17.35530 17.43464 17.55283 23.44633 23.52552 23.58825 23.88263 23.88455 23.91611 23.92845 23.99447 24.00534 24.06016 24.07347 24.14241 24.15611 25.86765 25.99071 26.18950 26.27403 26.70019 26.74682 35.38042 35.55295 49.86013 49.87758 49.90480 49.98224 66.73717 66.76824 66.82200 189.27641 215.79622 215.80162 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.500158 0.165306 0.536312 -0.053635 -0.140818 -0.059820 -0.192301 -0.220206 -0.085796 -0.085907 -0.171201 -0.152047 0.511127 -0.250522 -1.813220 -1.153668 -0.420548 0.692988 -0.456917 1.389806 -0.033551 0.647956 -0.033611 -0.473229 -0.181745 0.224030 0.292169 0.212936 0.204844 0.196297 0.209408 0.195405 -0.00000 -1.2388 1.1816 -1.5224 2.2909 -188.2711 -208.4405 -153.7290 18.6893 10.5897 4.1225 -4.7909 -24.9603 29.7512 18.6893 10.5897 4.1225 -96.3652 -83.4550 1.0198 -73.3952 97.4171 10.0278 -24.2751 -3.1632 40.6782 -17.9778 -6949.5465 -4506.1954 -2114.2370 423.9826 38.7949 367.0799 57.4777 -23.6050 1.1102 -2088.8246 -1466.0445 -1069.6223 -72.9792 62.5403 43.0531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-26T00:00:00.000 0 Wavefunction flusulfamide CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.4328309 RMSD=6.146e-10 Dipole=-0.8206677,-0.1874094,0.3221247 Quadrupole=-11.6606528,-2.5714709,14.2321237,-12.5678953,-18.8966942,-0.1079506 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -1.9554890134 3.5861588781 1.4287872099 0 1.909720861 -0.9868837519 -2.501021974 0 -1.6376179813 -2.4587740002 -0.2797168039 0 -0.380965043 3.3987978409 -1.2458367709 0 -1.257443515 2.0685182649 -2.7162477933 0 -2.5230799163 3.4467754777 -1.6217608239 0 -2.4374267624 -2.7386032685 -1.4734090961 0 -1.8040445784 -3.281560854 0.915789138 0 4.2360306274 -0.340771812 3.2656873142 0 5.0484088541 0.4311424964 1.4139658169 0 -0.0287542358 -2.6021834736 -0.8208721505 0 4.2056177265 -0.2086228204 2.0425604106 0 -1.7924272166 -0.7386565292 0.1969516982 0 -1.6224213542 0.2294317907 -0.7872510444 0 -1.6662016874 1.5723109433 -0.4323196115 0 1.0315377796 -2.0170174428 -0.1050696234 0 -2.0078885474 -0.4086968732 1.5287975437 0 -1.891415711 1.9151373542 0.9115503067 0 -2.0659430634 0.9347761628 1.8817614434 0 2.002257538 -1.2380044384 -0.7652840985 0 1.1501567753 -2.1995653116 1.2797340214 0 -1.458471435 2.617823962 -1.5013068892 0 3.1148537085 -0.8398958311 1.3042461996 0 3.0479742376 -0.6550452876 -0.0732086983 0 2.1777849082 -1.6064319448 1.9909440299 0 -1.4415655475 -0.0515034029 -1.816517706 0 -0.0066623645 -2.4519298417 -1.8275979719 0 -2.1249871743 -1.1755402006 2.2824230752 0 -2.2363097372 1.2174867706 2.9118323155 0 0.4302775476 -2.8164735448 1.7987694904 0 3.7852507588 -0.0560348353 -0.587769521 0 2.2572801139 -1.7491850774 3.0589200813 Gaussian 16 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H7Cl2F3N2O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9555,3.5862,1.4288;1.9097,-.9869,-2.501;-1.6376,-2.4588,-.2797;-.381,3.3988,-1.2458;-1.2574,2.0685,-2.7162;-2.5231,3.4468,-1.6218;-2.4374,-2.7386,-1.4734;-1.804,-3.2816,.9158;4.236,-.3408,3.2657;5.0484,.4311,1.414;-.0288,-2.6022,-.8209;4.2056,-.2086,2.0426;-1.7924,-.7387,.197;-1.6224,.2294,-.7873;-1.6662,1.5723,-.4323;1.0315,-2.017,-.1051;-2.0079,-.4087,1.5288;-1.8914,1.9151,.9115;-2.0659,.9348,1.8818;2.0023,-1.238,-.7653;1.1502,-2.1996,1.2797;-1.4585,2.6178,-1.5013;3.1149,-.8399,1.3042;3.048,-.655,-.0732;2.1778,-1.6064,1.9909;-1.4416,-.0515,-1.8165;-.0067,-2.4519,-1.8276;-2.125,-1.1755,2.2824;-2.2363,1.2175,2.9118;.4303,-2.8165,1.7988;3.7853,-.056,-.5878;2.2573,-1.7492,3.0589; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gau #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flusulfamide CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 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 641 A 616 A 616 1004 641 104 104 2830.1601114087 32 32 32 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 -0.0438788839 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.162120 0.000000 6.289773 4.436696 0.000000 3.109316 5.104599 6.068254 0.000000 4.468984 4.405988 5.155346 2.167941 0.000000 3.106031 6.330889 6.120510 2.175380 2.167794 0.000000 6.975502 4.798146 1.463865 6.476767 5.103472 6.187750 0.000000 6.888518 5.543663 1.460791 7.164145 6.489516 7.226803 2.530661 0.000000 7.558433 6.251729 7.180221 7.460220 8.471510 9.160690 8.528990 7.117076 0.000000 7.681727 5.214335 7.478177 6.734956 7.713847 8.696960 8.626816 7.809511 2.164413 0.000000 6.860675 3.031465 1.703484 6.026311 5.188216 6.591888 2.499224 2.574724 6.324740 6.322432 0.000000 7.261978 5.149852 6.678290 6.698043 7.594515 8.489085 7.930503 6.843143 1.230621 1.230743 5.644314 0.000000 4.499782 4.587655 1.791643 4.603520 4.080829 4.621624 2.684384 2.642579 6.776264 7.046034 2.760297 6.297916 0.000000 4.036010 4.110044 2.735740 3.434588 2.690070 3.443674 3.153455 3.906456 7.146531 7.027519 3.249454 6.493517 1.390954 0.000000 2.757352 4.859653 4.034074 2.376909 2.372685 2.379628 4.501404 5.039491 7.222983 7.056701 4.500957 6.616269 2.398434 1.389683 0.000000 6.532276 2.751903 2.711096 5.712055 5.361836 6.692435 3.798257 3.268295 4.943741 4.943299 1.406774 4.237616 3.114515 3.543361 4.502018 0.000000 3.996451 5.649903 2.758739 4.984224 4.971939 5.005608 3.824423 2.944602 6.481352 7.107028 3.774825 6.237920 1.388924 2.433079 2.808402 3.807142 0.000000 1.750415 5.875033 4.540334 3.022752 3.685969 3.026975 5.257705 5.197434 6.940943 7.114480 5.184302 6.554644 2.750104 2.408296 1.405076 5.003900 2.407232 0.000000 2.692065 6.221533 4.046188 4.323474 4.804241 4.335180 4.988876 4.333496 6.577016 7.147481 4.895350 6.376966 2.390350 2.796042 2.433355 4.717517 1.390278 1.390280 0.000000 6.614398 1.756249 3.869722 5.235515 5.036368 6.569581 4.739624 4.635738 4.695050 4.100515 2.447260 3.714622 3.946502 3.910518 4.633177 1.408915 4.693808 5.283443 5.317714 0.000000 6.568246 4.042481 3.204803 6.329653 6.323049 7.334337 4.554241 3.167093 4.113604 4.704786 2.442228 3.725802 3.459114 4.226067 5.008997 1.401811 3.639024 5.130059 4.530986 2.415114 0.000000 3.125724 5.033693 5.224579 1.355066 1.348418 1.354644 5.445222 6.384709 7.994053 7.457874 5.454866 7.254633 3.776449 2.498234 1.509630 5.443471 4.317780 2.550115 3.827117 5.233143 6.143807 0.000000 6.731556 3.994248 5.264570 6.057243 6.613640 7.663117 6.492170 5.505287 2.313745 2.316509 4.183785 1.460609 5.031675 5.287684 5.629644 2.777047 5.145760 5.727753 5.506690 2.383132 2.389422 6.382966 0.000000 6.728926 2.701854 5.025023 5.437493 5.739345 7.089400 6.032528 5.605246 3.557875 2.719050 3.717070 2.452735 4.848656 4.806740 5.226235 2.433516 5.309318 5.654482 5.701017 1.382871 2.796016 5.749712 1.391411 0.000000 6.660554 4.542407 4.521027 6.486623 6.889391 7.790037 5.880794 4.451627 2.731893 3.567225 3.710343 2.463461 4.442300 5.052755 5.545525 2.423992 4.378129 5.488619 4.947614 2.786277 1.383346 6.577425 1.391844 2.433740 0.000000 4.901909 3.546069 2.862716 3.654467 2.310391 3.666819 2.886169 4.246194 7.625456 7.265586 3.081122 6.841626 2.156233 1.082138 2.145516 3.592846 3.411663 3.392992 3.878126 3.791147 4.573617 2.687927 5.578681 4.853798 5.478528 0.000000 7.131654 2.504473 2.248555 5.891482 4.773741 6.416342 2.473105 3.383052 6.956938 6.661350 1.018116 6.144417 3.197352 3.298894 4.571147 2.057696 4.409660 5.488762 5.428606 2.576409 3.325271 5.283618 4.706481 3.954425 4.479725 2.796626 0.000000 4.840579 6.260655 2.906678 6.034468 6.021898 6.063574 4.080081 2.531011 6.490469 7.402247 4.007486 6.408512 2.156538 3.413124 3.889858 4.046215 1.081532 3.389120 2.148826 5.130942 3.574994 5.399117 5.340919 5.707841 4.334106 4.304862 4.796743 0.000000 2.808717 7.165739 4.905029 5.048429 5.775614 5.060181 5.909436 4.940898 6.666676 7.478574 5.778950 6.654912 3.375516 3.877671 3.410905 5.499322 2.146959 2.146345 1.081664 6.125037 5.080172 4.694867 5.954167 6.351417 5.320412 4.959763 6.395166 2.476919 0.000000 6.842695 4.901465 2.953683 6.968310 6.862720 7.723382 4.351660 2.447071 4.771237 5.658818 2.668174 4.594944 3.438540 4.492061 5.351113 2.150639 3.437285 5.344676 4.506648 3.396624 1.080833 6.632456 3.370217 3.876649 2.134224 4.921296 3.670742 3.075055 4.962100 0.000000 7.091415 2.836305 5.939323 5.452181 5.871364 7.289297 6.833904 6.626079 3.890168 2.416579 4.591715 2.668076 5.673822 5.418875 5.691573 3.414877 6.177758 6.193385 6.427811 2.146539 3.876340 5.956567 2.154900 1.080353 3.411369 5.369306 4.653611 6.664999 7.080131 4.956958 0.000000 6.990755 5.622709 5.178826 7.210617 7.764065 8.471046 6.600093 4.841027 2.437588 3.905138 4.583268 2.683717 5.060846 5.810339 6.214081 3.403676 4.725447 5.937182 5.222989 3.866637 2.143378 7.326203 2.154326 3.410655 1.080403 6.350864 5.431146 4.487347 5.386569 2.462727 4.301139 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2403,-2.4215,-1.584;1.4652,.5861,2.9002;-.0921,2.9218,-.5354;-2.4794,-2.3002,1.4283;-2.8019,-.3704,2.3622;-4.3221,-1.2039,1.0607;-.8598,3.8648,.2797;.4942,3.3629,-1.7986;4.3148,-2.6394,-1.634;4.1276,-3.1721,.4555;1.1614,2.4112,.4989;3.9383,-2.403,-.4865;-1.0421,1.435,-.8467;-1.656,.8138,.2359;-2.3394,-.3795,.035;1.8642,1.2179,.2517;-1.0902,.9029,-2.1288;-2.3996,-.9208,-1.2602;-1.7858,-.2834,-2.3326;2.074,.2796,1.2816;2.3764,.9369,-1.0225;-2.9843,-1.0603,1.2181;3.2308,-1.1504,-.2336;2.7607,-.8984,1.0515;3.0474,-.246,-1.2756;-1.5932,1.2396,1.2288;.867,2.5485,1.4638;-.5957,1.3936,-2.9561;-1.841,-.716,-3.3224;2.2488,1.6574,-1.8181;2.9131,-1.6135,1.8468;3.4338,-.4553,-2.2626; 0.1985432 0.1374192 0.1158552 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= 616 RedAO= T EigKep= 1.23D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.33D-07 NBFU= 613 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 617 618 618 618 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43283088232 -2528.43283088245 -0.000000000136 -2528.43283088 2 2.521473464553e+03 -1.162889178916e+04 3.748854519014e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 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 3.5590 348.36 0.2280 0.000 103 105 0.19006 104 105 0.66760 -2528.30203863 2 Singlet-A 3.7914 327.02 0.0583 0.000 100 105 0.42718 102 105 -0.10356 103 105 0.52859 104 105 -0.11675 3 Singlet-A 3.8346 323.33 0.0700 0.000 100 105 0.54591 103 105 -0.39438 104 105 0.17819 4 Singlet-A 4.0579 305.54 0.0337 0.000 102 105 0.69308 103 105 0.12549 5 Singlet-A 4.4563 278.22 0.0003 0.000 94 105 -0.35323 95 105 -0.10299 96 105 0.19399 98 105 0.55775 6 Singlet-A 4.5085 275.00 0.0016 0.000 101 105 0.70190 7 Singlet-A 4.5323 273.56 0.0275 0.000 104 106 0.69642 8 Singlet-A 4.8661 254.79 0.0143 0.000 101 106 0.20378 102 107 -0.14338 103 106 0.15860 104 107 0.62518 9 Singlet-A 4.9906 248.44 0.0166 0.000 101 106 0.17947 102 107 -0.28500 103 106 0.54083 104 107 -0.26793 10 Singlet-A 5.0735 244.38 0.0089 0.000 101 106 -0.31227 102 106 -0.33126 102 107 0.33244 103 106 0.37674 104 107 0.11137 PT14513.400S 2023-01-26T02:07:10.000 -101.57980 -101.57815 -89.10409 -24.73225 -24.72829 -24.72828 -19.17953 -19.17948 -19.15500 -19.15494 -14.57459 -14.38570 -10.45271 -10.27911 -10.26999 -10.26885 -10.25334 -10.24301 -10.24053 -10.22913 -10.22217 -10.22057 -10.21357 -10.21345 -10.20740 -9.49445 -9.49287 -8.16540 -7.25908 -7.25765 -7.24912 -7.24901 -7.24775 -7.24705 -6.12840 -6.12786 -6.12619 -1.33695 -1.25507 -1.24945 -1.24591 -1.15938 -1.07948 -1.04892 -0.98526 -0.93360 -0.91724 -0.88202 -0.87990 -0.82503 -0.82013 -0.79235 -0.77502 -0.73772 -0.73100 -0.69411 -0.66570 -0.65674 -0.64111 -0.62243 -0.61519 -0.61224 -0.59805 -0.58134 -0.57123 -0.55869 -0.55760 -0.54219 -0.53812 -0.52295 -0.51121 -0.50187 -0.49389 -0.49294 -0.48789 -0.47852 -0.47470 -0.46367 -0.45869 -0.44879 -0.44771 -0.44256 -0.43845 -0.43309 -0.42568 -0.42285 -0.40061 -0.39977 -0.38501 -0.37919 -0.36535 -0.36482 -0.35925 -0.35064 -0.35031 -0.34313 -0.34205 -0.34002 -0.33795 -0.32219 -0.30339 -0.28597 -0.28375 -0.26750 -0.11932 -0.07664 -0.06319 -0.04413 -0.02901 -0.01112 -0.00726 -0.00177 0.01277 0.01679 0.02122 0.03063 0.03386 0.03829 0.04036 0.04332 0.04385 0.04920 0.05321 0.05785 0.05934 0.06671 0.06915 0.07181 0.07331 0.07496 0.08096 0.08831 0.09168 0.09654 0.09785 0.09994 0.10268 0.10509 0.10805 0.11151 0.11464 0.11921 0.12179 0.12636 0.12870 0.13594 0.13882 0.14272 0.14309 0.14426 0.14872 0.15052 0.15433 0.15734 0.16061 0.16070 0.16680 0.17404 0.17498 0.17949 0.18251 0.18580 0.18765 0.19167 0.19471 0.19603 0.19983 0.20166 0.20403 0.20694 0.20974 0.21252 0.21522 0.21742 0.22159 0.22185 0.22649 0.22721 0.22960 0.23401 0.23661 0.23936 0.24048 0.24536 0.24961 0.25158 0.25378 0.25551 0.25679 0.26508 0.26686 0.27235 0.27365 0.27600 0.27865 0.28097 0.28830 0.28917 0.29273 0.29756 0.30028 0.30549 0.30843 0.31296 0.31382 0.31966 0.32141 0.32367 0.32617 0.33168 0.33588 0.33809 0.34173 0.34428 0.34792 0.35069 0.35621 0.36119 0.36428 0.37003 0.37132 0.38009 0.38182 0.38956 0.39431 0.40028 0.40364 0.40930 0.41233 0.41777 0.42673 0.43579 0.43828 0.44610 0.44711 0.45647 0.46158 0.46503 0.47392 0.48365 0.48792 0.49638 0.50859 0.51020 0.51709 0.52064 0.52468 0.52965 0.53140 0.54165 0.54964 0.56893 0.57071 0.57276 0.57739 0.57972 0.58972 0.59955 0.60708 0.61447 0.62208 0.62762 0.63123 0.63605 0.64248 0.64742 0.65339 0.65633 0.65788 0.66483 0.68033 0.68613 0.68908 0.69208 0.69565 0.70906 0.71431 0.72137 0.72257 0.73845 0.74583 0.74651 0.75595 0.77055 0.77644 0.79637 0.80164 0.81817 0.82464 0.83562 0.83892 0.84473 0.85365 0.85913 0.86101 0.86732 0.87509 0.87874 0.88053 0.88323 0.88466 0.89004 0.90392 0.90617 0.91019 0.91652 0.92258 0.93608 0.94007 0.95103 0.95516 0.95835 0.96689 0.97103 0.97665 0.98056 0.99459 0.99999 1.00648 1.01475 1.02922 1.03647 1.04480 1.04731 1.05147 1.05712 1.06060 1.06827 1.07476 1.08906 1.09266 1.10607 1.11774 1.12054 1.14042 1.16362 1.16572 1.16923 1.17445 1.18035 1.19129 1.19849 1.20394 1.20801 1.21847 1.22227 1.22479 1.24032 1.24717 1.25253 1.26494 1.26971 1.28751 1.30140 1.30471 1.33104 1.35293 1.36370 1.37432 1.39690 1.40280 1.41698 1.43362 1.44218 1.44736 1.46975 1.47469 1.48093 1.48780 1.49214 1.49328 1.51596 1.52007 1.53160 1.53743 1.54201 1.55228 1.55555 1.56439 1.57026 1.58243 1.59885 1.60208 1.60950 1.62128 1.63134 1.65354 1.65831 1.67535 1.68270 1.68733 1.70874 1.71477 1.73201 1.73661 1.74727 1.76671 1.76921 1.77730 1.78959 1.80822 1.81891 1.85522 1.86464 1.86977 1.88161 1.89260 1.90030 1.90518 1.91438 1.92211 1.93070 1.93573 1.94678 1.95089 1.96600 1.97608 1.98224 1.98824 1.99565 2.00877 2.01089 2.02897 2.03300 2.04182 2.05224 2.08619 2.11094 2.11915 2.16047 2.17418 2.18840 2.20349 2.21769 2.24228 2.24463 2.25530 2.28699 2.29596 2.30326 2.31488 2.32475 2.33432 2.34571 2.39882 2.43214 2.44350 2.45302 2.46046 2.47469 2.50132 2.54151 2.54468 2.54739 2.55119 2.55895 2.60265 2.61256 2.65307 2.66371 2.68347 2.69013 2.69929 2.70876 2.73409 2.74751 2.75307 2.76144 2.76319 2.77386 2.77668 2.78221 2.79085 2.79228 2.80485 2.81070 2.81732 2.82843 2.83493 2.83757 2.84329 2.85638 2.86822 2.87646 2.88375 2.88798 2.88954 2.89953 2.91572 2.92546 2.94537 2.96203 2.98189 2.99097 3.01027 3.03591 3.07505 3.07938 3.10137 3.10515 3.11833 3.13337 3.17522 3.18422 3.23611 3.24979 3.28226 3.28776 3.33582 3.34026 3.34243 3.37783 3.44145 3.47396 3.49242 3.49610 3.54015 3.54704 3.55468 3.58341 3.67175 3.67553 3.69639 3.72676 3.73110 3.73526 3.75580 3.75909 3.76262 3.77708 3.80143 3.81216 3.82149 3.85319 3.89502 3.90583 3.91741 3.95282 3.96717 4.07959 4.09055 4.10036 4.15339 4.15498 4.15677 4.19920 4.33052 4.51798 4.68572 4.70566 4.81308 4.82098 4.89402 4.89724 4.93201 4.97271 4.99701 5.04927 5.05242 5.07079 5.08760 5.10044 5.13970 5.15642 5.30337 5.72504 6.23745 6.30561 6.34894 6.35839 6.38904 6.39859 6.41830 6.48043 6.71417 6.75774 8.16260 9.79774 9.80188 17.35530 17.43464 17.55283 23.44633 23.52552 23.58825 23.88263 23.88455 23.91611 23.92845 23.99447 24.00534 24.06016 24.07347 24.14241 24.15611 25.86765 25.99071 26.18950 26.27403 26.70019 26.74682 35.38042 35.55295 49.86013 49.87758 49.90480 49.98224 66.73717 66.76824 66.82200 189.27641 215.79622 215.80162 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.500158 0.165306 0.536312 -0.053635 -0.140818 -0.059820 -0.192301 -0.220206 -0.085796 -0.085907 -0.171201 -0.152047 0.511127 -0.250522 -1.813220 -1.153668 -0.420548 0.692988 -0.456917 1.389806 -0.033551 0.647956 -0.033611 -0.473229 -0.181745 0.224030 0.292169 0.212936 0.204844 0.196297 0.209408 0.195405 -0.00000 -1.2388 1.1816 -1.5224 2.2909 -188.2711 -208.4405 -153.7290 18.6893 10.5897 4.1225 -4.7909 -24.9603 29.7512 18.6893 10.5897 4.1225 -96.3652 -83.4550 1.0198 -73.3952 97.4171 10.0278 -24.2751 -3.1632 40.6782 -17.9778 -6949.5465 -4506.1954 -2114.2370 423.9826 38.7949 367.0799 57.4776 -23.6050 1.1102 -2088.8246 -1466.0445 -1069.6223 -72.9792 62.5403 43.0531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-26T00:00:00.000 0 Electronic spectrum flusulfamide CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.4328309 RMSD=6.957e-10 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -1.9554890134 3.5861588781 1.4287872099 0 1.909720861 -0.9868837519 -2.501021974 0 -1.6376179813 -2.4587740002 -0.2797168039 0 -0.380965043 3.3987978409 -1.2458367709 0 -1.257443515 2.0685182649 -2.7162477933 0 -2.5230799163 3.4467754777 -1.6217608239 0 -2.4374267624 -2.7386032685 -1.4734090961 0 -1.8040445784 -3.281560854 0.915789138 0 4.2360306274 -0.340771812 3.2656873142 0 5.0484088541 0.4311424964 1.4139658169 0 -0.0287542358 -2.6021834736 -0.8208721505 0 4.2056177265 -0.2086228204 2.0425604106 0 -1.7924272166 -0.7386565292 0.1969516982 0 -1.6224213542 0.2294317907 -0.7872510444 0 -1.6662016874 1.5723109433 -0.4323196115 0 1.0315377796 -2.0170174428 -0.1050696234 0 -2.0078885474 -0.4086968732 1.5287975437 0 -1.891415711 1.9151373542 0.9115503067 0 -2.0659430634 0.9347761628 1.8817614434 0 2.002257538 -1.2380044384 -0.7652840985 0 1.1501567753 -2.1995653116 1.2797340214 0 -1.458471435 2.617823962 -1.5013068892 0 3.1148537085 -0.8398958311 1.3042461996 0 3.0479742376 -0.6550452876 -0.0732086983 0 2.1777849082 -1.6064319448 1.9909440299 0 -1.4415655475 -0.0515034029 -1.816517706 0 -0.0066623645 -2.4519298417 -1.8275979719 0 -2.1249871743 -1.1755402006 2.2824230752 0 -2.2363097372 1.2174867706 2.9118323155 0 0.4302775476 -2.8164735448 1.7987694904 0 3.7852507588 -0.0560348353 -0.587769521 0 2.2572801139 -1.7491850774 3.0589200813 Gaussian 16 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H7Cl2F3N2O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9555,3.5862,1.4288;1.9097,-.9869,-2.501;-1.6376,-2.4588,-.2797;-.381,3.3988,-1.2458;-1.2574,2.0685,-2.7162;-2.5231,3.4468,-1.6218;-2.4374,-2.7386,-1.4734;-1.804,-3.2816,.9158;4.236,-.3408,3.2657;5.0484,.4311,1.414;-.0288,-2.6022,-.8209;4.2056,-.2086,2.0426;-1.7924,-.7387,.197;-1.6224,.2294,-.7873;-1.6662,1.5723,-.4323;1.0315,-2.017,-.1051;-2.0079,-.4087,1.5288;-1.8914,1.9151,.9115;-2.0659,.9348,1.8818;2.0023,-1.238,-.7653;1.1502,-2.1996,1.2797;-1.4585,2.6178,-1.5013;3.1149,-.8399,1.3042;3.048,-.655,-.0732;2.1778,-1.6064,1.9909;-1.4416,-.0515,-1.8165;-.0067,-2.4519,-1.8276;-2.125,-1.1755,2.2824;-2.2363,1.2175,2.9118;.4303,-2.8165,1.7988;3.7853,-.056,-.5878;2.2573,-1.7492,3.0589; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gau #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flusulfamide CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 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 1212 A 1062 A 1062 1575 1212 104 104 2830.1601114087 32 32 32 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 -0.0438788839 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.162120 0.000000 6.289773 4.436696 0.000000 3.109316 5.104599 6.068254 0.000000 4.468984 4.405988 5.155346 2.167941 0.000000 3.106031 6.330889 6.120510 2.175380 2.167794 0.000000 6.975502 4.798146 1.463865 6.476767 5.103472 6.187750 0.000000 6.888518 5.543663 1.460791 7.164145 6.489516 7.226803 2.530661 0.000000 7.558433 6.251729 7.180221 7.460220 8.471510 9.160690 8.528990 7.117076 0.000000 7.681727 5.214335 7.478177 6.734956 7.713847 8.696960 8.626816 7.809511 2.164413 0.000000 6.860675 3.031465 1.703484 6.026311 5.188216 6.591888 2.499224 2.574724 6.324740 6.322432 0.000000 7.261978 5.149852 6.678290 6.698043 7.594515 8.489085 7.930503 6.843143 1.230621 1.230743 5.644314 0.000000 4.499782 4.587655 1.791643 4.603520 4.080829 4.621624 2.684384 2.642579 6.776264 7.046034 2.760297 6.297916 0.000000 4.036010 4.110044 2.735740 3.434588 2.690070 3.443674 3.153455 3.906456 7.146531 7.027519 3.249454 6.493517 1.390954 0.000000 2.757352 4.859653 4.034074 2.376909 2.372685 2.379628 4.501404 5.039491 7.222983 7.056701 4.500957 6.616269 2.398434 1.389683 0.000000 6.532276 2.751903 2.711096 5.712055 5.361836 6.692435 3.798257 3.268295 4.943741 4.943299 1.406774 4.237616 3.114515 3.543361 4.502018 0.000000 3.996451 5.649903 2.758739 4.984224 4.971939 5.005608 3.824423 2.944602 6.481352 7.107028 3.774825 6.237920 1.388924 2.433079 2.808402 3.807142 0.000000 1.750415 5.875033 4.540334 3.022752 3.685969 3.026975 5.257705 5.197434 6.940943 7.114480 5.184302 6.554644 2.750104 2.408296 1.405076 5.003900 2.407232 0.000000 2.692065 6.221533 4.046188 4.323474 4.804241 4.335180 4.988876 4.333496 6.577016 7.147481 4.895350 6.376966 2.390350 2.796042 2.433355 4.717517 1.390278 1.390280 0.000000 6.614398 1.756249 3.869722 5.235515 5.036368 6.569581 4.739624 4.635738 4.695050 4.100515 2.447260 3.714622 3.946502 3.910518 4.633177 1.408915 4.693808 5.283443 5.317714 0.000000 6.568246 4.042481 3.204803 6.329653 6.323049 7.334337 4.554241 3.167093 4.113604 4.704786 2.442228 3.725802 3.459114 4.226067 5.008997 1.401811 3.639024 5.130059 4.530986 2.415114 0.000000 3.125724 5.033693 5.224579 1.355066 1.348418 1.354644 5.445222 6.384709 7.994053 7.457874 5.454866 7.254633 3.776449 2.498234 1.509630 5.443471 4.317780 2.550115 3.827117 5.233143 6.143807 0.000000 6.731556 3.994248 5.264570 6.057243 6.613640 7.663117 6.492170 5.505287 2.313745 2.316509 4.183785 1.460609 5.031675 5.287684 5.629644 2.777047 5.145760 5.727753 5.506690 2.383132 2.389422 6.382966 0.000000 6.728926 2.701854 5.025023 5.437493 5.739345 7.089400 6.032528 5.605246 3.557875 2.719050 3.717070 2.452735 4.848656 4.806740 5.226235 2.433516 5.309318 5.654482 5.701017 1.382871 2.796016 5.749712 1.391411 0.000000 6.660554 4.542407 4.521027 6.486623 6.889391 7.790037 5.880794 4.451627 2.731893 3.567225 3.710343 2.463461 4.442300 5.052755 5.545525 2.423992 4.378129 5.488619 4.947614 2.786277 1.383346 6.577425 1.391844 2.433740 0.000000 4.901909 3.546069 2.862716 3.654467 2.310391 3.666819 2.886169 4.246194 7.625456 7.265586 3.081122 6.841626 2.156233 1.082138 2.145516 3.592846 3.411663 3.392992 3.878126 3.791147 4.573617 2.687927 5.578681 4.853798 5.478528 0.000000 7.131654 2.504473 2.248555 5.891482 4.773741 6.416342 2.473105 3.383052 6.956938 6.661350 1.018116 6.144417 3.197352 3.298894 4.571147 2.057696 4.409660 5.488762 5.428606 2.576409 3.325271 5.283618 4.706481 3.954425 4.479725 2.796626 0.000000 4.840579 6.260655 2.906678 6.034468 6.021898 6.063574 4.080081 2.531011 6.490469 7.402247 4.007486 6.408512 2.156538 3.413124 3.889858 4.046215 1.081532 3.389120 2.148826 5.130942 3.574994 5.399117 5.340919 5.707841 4.334106 4.304862 4.796743 0.000000 2.808717 7.165739 4.905029 5.048429 5.775614 5.060181 5.909436 4.940898 6.666676 7.478574 5.778950 6.654912 3.375516 3.877671 3.410905 5.499322 2.146959 2.146345 1.081664 6.125037 5.080172 4.694867 5.954167 6.351417 5.320412 4.959763 6.395166 2.476919 0.000000 6.842695 4.901465 2.953683 6.968310 6.862720 7.723382 4.351660 2.447071 4.771237 5.658818 2.668174 4.594944 3.438540 4.492061 5.351113 2.150639 3.437285 5.344676 4.506648 3.396624 1.080833 6.632456 3.370217 3.876649 2.134224 4.921296 3.670742 3.075055 4.962100 0.000000 7.091415 2.836305 5.939323 5.452181 5.871364 7.289297 6.833904 6.626079 3.890168 2.416579 4.591715 2.668076 5.673822 5.418875 5.691573 3.414877 6.177758 6.193385 6.427811 2.146539 3.876340 5.956567 2.154900 1.080353 3.411369 5.369306 4.653611 6.664999 7.080131 4.956958 0.000000 6.990755 5.622709 5.178826 7.210617 7.764065 8.471046 6.600093 4.841027 2.437588 3.905138 4.583268 2.683717 5.060846 5.810339 6.214081 3.403676 4.725447 5.937182 5.222989 3.866637 2.143378 7.326203 2.154326 3.410655 1.080403 6.350864 5.431146 4.487347 5.386569 2.462727 4.301139 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2403,-2.4215,-1.584;1.4652,.5861,2.9002;-.0921,2.9218,-.5354;-2.4794,-2.3002,1.4283;-2.8019,-.3704,2.3622;-4.3221,-1.2039,1.0607;-.8598,3.8648,.2797;.4942,3.3629,-1.7986;4.3148,-2.6394,-1.634;4.1276,-3.1721,.4555;1.1614,2.4112,.4989;3.9383,-2.403,-.4865;-1.0421,1.435,-.8467;-1.656,.8138,.2359;-2.3394,-.3795,.035;1.8642,1.2179,.2517;-1.0902,.9029,-2.1288;-2.3996,-.9208,-1.2602;-1.7858,-.2834,-2.3326;2.074,.2796,1.2816;2.3764,.9369,-1.0225;-2.9843,-1.0603,1.2181;3.2308,-1.1504,-.2336;2.7607,-.8984,1.0515;3.0474,-.246,-1.2756;-1.5932,1.2396,1.2288;.867,2.5485,1.4638;-.5957,1.3936,-2.9561;-1.841,-.716,-3.3224;2.2488,1.6574,-1.8181;2.9131,-1.6135,1.8468;3.4338,-.4553,-2.2626; 0.1985432 0.1374192 0.1158552 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= 1062 RedAO= T EigKep= 1.39D-06 NBF= 1062 NBsUse= 1055 1.00D-06 EigRej= 9.99D-07 NBFU= 1055 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= 1159 1146 1149 1159 1159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.43528394469 -2528.50516421752 -0.069880272835 -2528.57121129146 -0.066047073937 -2528.57673811154 -0.005526820080 -2528.57698578998 -0.000247678445 -2528.57700654998 -0.000020759999 -2528.57700999492 -0.000003444938 -2528.57701022480 -0.000000229883 -2528.57701025139 -0.000000026585 -2528.57701025374 -0.000000002356 -2528.57701025366 0.000000000082 -2528.57701025378 -0.000000000116 -2528.57701025396 -0.000000000177 -2528.57701025 13 2.520852052185e+03 -1.162965192302e+04 3.750091885873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321662707 LenY= 11320192551 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. PT16888.400S 2023-01-26T02:42:26.000 -101.57717 -101.57534 -89.08282 -24.72946 -24.72577 -24.72572 -19.17773 -19.17769 -19.15205 -19.15182 -14.57160 -14.38238 -10.44689 -10.27579 -10.26675 -10.26566 -10.25024 -10.23803 -10.23661 -10.22537 -10.21858 -10.21779 -10.21087 -10.21044 -10.20457 -9.49192 -9.49021 -8.13800 -7.25583 -7.25422 -7.24704 -7.24682 -7.24550 -7.24478 -6.10199 -6.10015 -6.09981 -1.33036 -1.24866 -1.24422 -1.24091 -1.14359 -1.07384 -1.03697 -0.97924 -0.92911 -0.91267 -0.87815 -0.87542 -0.82056 -0.81601 -0.78749 -0.77204 -0.73263 -0.72668 -0.68840 -0.66141 -0.65278 -0.63684 -0.61852 -0.61116 -0.60816 -0.59233 -0.57851 -0.56738 -0.55585 -0.55206 -0.53908 -0.53284 -0.51857 -0.50581 -0.49773 -0.49138 -0.48986 -0.48285 -0.47584 -0.47166 -0.46087 -0.45667 -0.44642 -0.44484 -0.44056 -0.43528 -0.43153 -0.42389 -0.41897 -0.39787 -0.39653 -0.38337 -0.37734 -0.36408 -0.36345 -0.35775 -0.34886 -0.34846 -0.34162 -0.34088 -0.33796 -0.33626 -0.32071 -0.30147 -0.28417 -0.28233 -0.26595 -0.11686 -0.07599 -0.06191 -0.04377 -0.02673 -0.01143 -0.00837 -0.00262 0.01245 0.01542 0.01982 0.03107 0.03316 0.03808 0.03967 0.04226 0.04306 0.04922 0.05240 0.05601 0.06041 0.06542 0.06894 0.07102 0.07322 0.07540 0.07873 0.08590 0.09099 0.09502 0.09622 0.09926 0.10136 0.10365 0.10653 0.10931 0.11576 0.11716 0.11871 0.12379 0.12674 0.13282 0.13654 0.13982 0.13994 0.14274 0.14482 0.14727 0.15188 0.15524 0.15627 0.15740 0.16367 0.16844 0.17105 0.17292 0.17795 0.18022 0.18276 0.18835 0.19126 0.19289 0.19391 0.19512 0.19878 0.20177 0.20425 0.20670 0.20911 0.21242 0.21543 0.21631 0.21861 0.22362 0.22502 0.22754 0.23048 0.23183 0.23362 0.23971 0.24230 0.24550 0.24629 0.24795 0.25149 0.25582 0.25658 0.26106 0.26450 0.27115 0.27357 0.27540 0.27620 0.28109 0.28283 0.28475 0.29033 0.29166 0.29536 0.29678 0.30005 0.30320 0.30589 0.30809 0.31218 0.31718 0.31972 0.32613 0.33004 0.33486 0.33680 0.33709 0.33901 0.34140 0.34376 0.35035 0.35220 0.35723 0.36402 0.36676 0.36819 0.37451 0.37652 0.37924 0.38403 0.38662 0.39013 0.39273 0.39384 0.39860 0.40307 0.40642 0.40961 0.41318 0.41931 0.42082 0.42350 0.42689 0.42994 0.43341 0.43854 0.44287 0.44759 0.44982 0.45468 0.45621 0.45996 0.46169 0.46622 0.47182 0.47680 0.48043 0.48253 0.48790 0.49358 0.49843 0.50476 0.51091 0.51410 0.51694 0.52435 0.52810 0.53106 0.53524 0.53878 0.54279 0.54531 0.54949 0.55375 0.55773 0.55963 0.56392 0.56784 0.57372 0.57696 0.58012 0.58364 0.58803 0.59285 0.59882 0.60199 0.60657 0.61409 0.61496 0.62063 0.62345 0.62624 0.63039 0.63640 0.63916 0.64139 0.64689 0.65530 0.65639 0.66855 0.66967 0.67501 0.67929 0.68173 0.68528 0.69173 0.69951 0.70570 0.70632 0.70992 0.71354 0.71833 0.72455 0.73294 0.73711 0.74251 0.74374 0.74750 0.75333 0.75535 0.76383 0.76671 0.76950 0.78010 0.78601 0.79462 0.79713 0.80272 0.81186 0.81963 0.82591 0.83405 0.83785 0.84295 0.84619 0.85746 0.86007 0.86136 0.86908 0.87174 0.88246 0.88680 0.89926 0.91407 0.91985 0.92351 0.93213 0.93411 0.94434 0.94607 0.95554 0.95929 0.96668 0.97184 0.97797 0.98379 0.98841 0.99250 1.00082 1.01073 1.01836 1.01971 1.02671 1.02976 1.03356 1.03816 1.04396 1.04632 1.04753 1.04929 1.06233 1.06613 1.06953 1.07543 1.08329 1.08900 1.09411 1.09608 1.10739 1.11427 1.11616 1.12136 1.12616 1.13570 1.13869 1.14006 1.14534 1.15133 1.15935 1.16155 1.16599 1.16869 1.17687 1.18013 1.18259 1.18787 1.19431 1.19805 1.19997 1.20345 1.20802 1.20954 1.21257 1.21698 1.22378 1.23221 1.23699 1.23803 1.24219 1.24973 1.25459 1.26036 1.26193 1.27427 1.27682 1.28188 1.28280 1.28383 1.28824 1.29135 1.29993 1.30223 1.30415 1.31150 1.31703 1.31945 1.32308 1.32630 1.32682 1.33313 1.34433 1.34724 1.34952 1.35534 1.36263 1.36500 1.37064 1.37805 1.37979 1.38176 1.38874 1.39334 1.39760 1.40245 1.40632 1.41100 1.41291 1.42339 1.42557 1.43266 1.43729 1.43976 1.44327 1.44538 1.45037 1.45814 1.45874 1.46936 1.47286 1.47523 1.48417 1.48753 1.49600 1.50072 1.50928 1.51101 1.52547 1.52757 1.53458 1.54400 1.55927 1.56344 1.56893 1.57586 1.58422 1.58907 1.59868 1.60169 1.60700 1.61295 1.62069 1.62412 1.62671 1.63673 1.64421 1.65134 1.66008 1.66089 1.66430 1.66993 1.67946 1.68557 1.69144 1.69373 1.70523 1.71428 1.72236 1.73271 1.74304 1.75197 1.75912 1.76494 1.78074 1.78452 1.78960 1.81460 1.81936 1.82858 1.83362 1.84303 1.85718 1.86667 1.87948 1.88695 1.89395 1.89802 1.91694 1.92115 1.92955 1.93864 1.94723 1.95382 1.96818 1.97818 1.99416 1.99724 2.00246 2.00594 2.02353 2.02551 2.03243 2.04361 2.05679 2.06803 2.06936 2.08132 2.09231 2.10144 2.10740 2.11765 2.12405 2.12838 2.13676 2.14307 2.14693 2.16413 2.17131 2.17452 2.18972 2.20100 2.20884 2.21414 2.22114 2.22874 2.23678 2.24498 2.25959 2.26877 2.27282 2.28948 2.29848 2.30220 2.30625 2.31830 2.33074 2.34044 2.35170 2.36268 2.37226 2.38301 2.39396 2.39506 2.40248 2.40623 2.41220 2.42181 2.43330 2.43440 2.44560 2.45850 2.47306 2.48881 2.50556 2.51595 2.53974 2.54492 2.55574 2.57219 2.58970 2.60514 2.61409 2.62375 2.63234 2.64474 2.64832 2.65592 2.66888 2.67892 2.68415 2.70007 2.70419 2.72051 2.73329 2.74361 2.76249 2.76862 2.78746 2.79617 2.81001 2.81151 2.81860 2.82554 2.83815 2.84180 2.85434 2.85800 2.86162 2.87679 2.88292 2.89014 2.89733 2.90642 2.91389 2.92089 2.92210 2.93454 2.94255 2.94864 2.97704 2.98204 2.98827 3.00716 3.01077 3.03255 3.04257 3.05182 3.06657 3.07369 3.09399 3.11294 3.11601 3.13392 3.14037 3.16100 3.16544 3.16993 3.18010 3.19110 3.19318 3.20072 3.20696 3.21957 3.22100 3.23472 3.24920 3.25349 3.26224 3.26703 3.28080 3.29509 3.31172 3.31954 3.32597 3.32945 3.34223 3.36482 3.37020 3.37864 3.38451 3.39196 3.39810 3.40531 3.40936 3.42286 3.42706 3.43759 3.45077 3.45278 3.46576 3.46686 3.47770 3.48883 3.49375 3.50613 3.50781 3.51657 3.52807 3.53385 3.54992 3.55848 3.56080 3.57987 3.58587 3.58678 3.59163 3.59887 3.60042 3.61505 3.62424 3.62635 3.63854 3.64254 3.65924 3.66637 3.67927 3.68302 3.68557 3.69629 3.70190 3.70792 3.71054 3.72789 3.73803 3.76673 3.77879 3.78123 3.78796 3.79280 3.80553 3.81990 3.82522 3.83457 3.84675 3.86800 3.87377 3.91022 3.93298 3.94625 3.97798 3.98344 3.98884 4.02785 4.04546 4.04576 4.08546 4.09034 4.11421 4.13912 4.15001 4.16197 4.16711 4.18645 4.19022 4.20432 4.22432 4.23443 4.26394 4.28193 4.28728 4.29901 4.31270 4.31479 4.32217 4.33107 4.33303 4.33702 4.35934 4.37346 4.37467 4.38268 4.39205 4.41205 4.41739 4.45479 4.46916 4.49421 4.50204 4.51093 4.53123 4.54774 4.56249 4.57521 4.59841 4.61211 4.62348 4.63347 4.63969 4.64596 4.66075 4.68523 4.68925 4.69458 4.71060 4.72082 4.72973 4.73121 4.74028 4.76278 4.77547 4.78354 4.78741 4.80346 4.80924 4.81631 4.82419 4.86088 4.88090 4.92246 4.93222 4.94479 4.95521 4.97226 4.97667 4.98672 5.00673 5.01006 5.01760 5.02897 5.03220 5.03799 5.04642 5.05902 5.06975 5.07644 5.08537 5.08973 5.10993 5.14476 5.15162 5.15335 5.16002 5.17320 5.18085 5.19264 5.19899 5.22097 5.22608 5.23597 5.24785 5.26974 5.27081 5.28073 5.29121 5.31864 5.34495 5.36358 5.37518 5.37855 5.38268 5.40014 5.42025 5.43590 5.44737 5.46067 5.47292 5.50550 5.56179 5.61557 5.64137 5.66882 5.67532 5.70099 5.71589 5.73508 5.76030 5.80872 5.82226 5.84869 5.85350 5.90776 5.91971 5.94791 5.96009 6.00038 6.02425 6.10487 6.11992 6.16564 6.24125 6.30049 6.33953 6.37908 6.41207 6.44708 6.46127 6.50174 6.51863 6.52585 6.53305 6.54708 6.56317 6.58028 6.58600 6.59479 6.59643 6.61265 6.62712 6.63104 6.67561 6.69915 6.71281 6.73053 6.74208 6.78406 6.83280 6.83383 6.86191 6.89716 6.92730 6.95093 7.04365 7.08175 7.09715 7.11949 7.12641 7.14242 7.14311 7.15865 7.16860 7.18269 7.20794 7.21390 7.24862 7.26134 7.28694 7.30058 7.30276 7.31522 7.32719 7.33645 7.34395 7.37108 7.38043 7.39443 7.41938 7.42609 7.43016 7.44725 7.46113 7.46483 7.47330 7.50117 7.52049 7.53313 7.60183 7.60959 7.62076 7.63421 7.64738 7.66721 7.67163 7.71481 7.80633 7.82744 7.83616 7.84940 7.86956 7.88216 7.89926 7.92722 7.93769 7.94365 7.95653 7.96228 8.03014 8.03490 8.06169 8.07512 8.09640 8.25325 8.25491 8.27967 8.29892 8.36563 8.39241 8.43318 8.44252 8.46856 8.56344 8.93948 9.07941 9.13196 9.16154 9.34386 9.35727 10.06974 10.07695 10.30967 10.32563 10.36708 10.46824 10.59706 10.72756 10.96519 11.13457 11.20549 11.26739 14.28207 14.28310 14.32483 14.33377 14.33648 14.34462 14.35308 14.38481 14.44007 14.45535 14.48273 14.50913 14.56569 14.58679 14.63837 14.65024 14.76592 14.84902 14.96563 15.41372 17.84180 17.98134 18.24850 19.27608 19.28065 19.31115 19.33646 19.34242 19.34973 19.36101 19.37370 19.39675 19.43509 19.45117 19.45803 19.61808 19.83978 19.86465 23.93127 24.07548 24.40380 24.88996 24.90359 24.95296 25.00330 25.31930 25.33105 25.38996 25.42968 25.76791 25.77851 26.13776 26.26700 27.05395 27.11450 28.35489 28.42536 35.94319 36.11268 50.05794 50.16766 50.32672 50.49405 66.96508 67.01918 67.04268 190.17599 216.08287 216.09193 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H -0.386168 -0.459663 0.779547 -0.428181 -0.523476 -0.434498 -0.527268 -0.573324 -0.439979 -0.452650 -0.670955 -0.090466 0.705652 -0.255120 -0.691676 0.778525 -0.148395 0.556718 -0.319714 0.898777 -0.045396 1.559959 0.880939 -0.711368 -0.374948 0.178000 0.259595 0.189584 0.173527 0.187760 0.193858 0.190804 -0.00000 -1.2132 1.3020 -1.3917 2.2592 -186.3539 -205.8545 -152.7158 18.5570 10.1991 3.9214 -4.7125 -24.2131 28.9255 18.5570 10.1991 3.9214 -97.2895 -78.0111 1.6998 -71.7606 96.9590 10.6895 -22.8072 -2.2333 40.9444 -17.9207 -6894.1249 -4446.1423 -2106.3191 418.4953 33.9513 358.0247 53.0049 -28.1997 -1.9362 -2065.9154 -1454.4996 -1057.4364 -72.4986 58.0751 39.7608 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-26T00:00:00.000 0 Single Point flusulfamide CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.5770103 RMSD=3.191e-09 Dipole=-0.8180242,-0.22674,0.2635198 Quadrupole=-11.5963863,-2.2040209,13.8004072,-12.2744987,-18.4436533,-0.1897846 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -1.9554890134 3.5861588781 1.4287872099 0 1.909720861 -0.9868837519 -2.501021974 0 -1.6376179813 -2.4587740002 -0.2797168039 0 -0.380965043 3.3987978409 -1.2458367709 0 -1.257443515 2.0685182649 -2.7162477933 0 -2.5230799163 3.4467754777 -1.6217608239 0 -2.4374267624 -2.7386032685 -1.4734090961 0 -1.8040445784 -3.281560854 0.915789138 0 4.2360306274 -0.340771812 3.2656873142 0 5.0484088541 0.4311424964 1.4139658169 0 -0.0287542358 -2.6021834736 -0.8208721505 0 4.2056177265 -0.2086228204 2.0425604106 0 -1.7924272166 -0.7386565292 0.1969516982 0 -1.6224213542 0.2294317907 -0.7872510444 0 -1.6662016874 1.5723109433 -0.4323196115 0 1.0315377796 -2.0170174428 -0.1050696234 0 -2.0078885474 -0.4086968732 1.5287975437 0 -1.891415711 1.9151373542 0.9115503067 0 -2.0659430634 0.9347761628 1.8817614434 0 2.002257538 -1.2380044384 -0.7652840985 0 1.1501567753 -2.1995653116 1.2797340214 0 -1.458471435 2.617823962 -1.5013068892 0 3.1148537085 -0.8398958311 1.3042461996 0 3.0479742376 -0.6550452876 -0.0732086983 0 2.1777849082 -1.6064319448 1.9909440299 0 -1.4415655475 -0.0515034029 -1.816517706 0 -0.0066623645 -2.4519298417 -1.8275979719 0 -2.1249871743 -1.1755402006 2.2824230752 0 -2.2363097372 1.2174867706 2.9118323155 0 0.4302775476 -2.8164735448 1.7987694904 0 3.7852507588 -0.0560348353 -0.587769521 0 2.2572801139 -1.7491850774 3.0589200813