Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization florasulam CONF5 octanol EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 91 91 584 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C12H8F3N5O3S)] C1[X(C12H8F3N5O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 351.2203095999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8735,1.9672,-.6446;-1.9603,-2.8239,-1.8265;.8339,-.8808,1.5669;4.2207,.9606,-1.0698;.4814,3.2709,-.163;1.4117,1.7544,-1.9673;-3.8689,.8153,1.6112;-2.295,.1223,.1702;1.9619,1.3709,.4445;-1.5145,1.1955,.3129;-.6027,-.2608,-1.164;-4.1273,-1.2149,.5616;-.5382,.8986,-.504;-1.7396,-.7539,-.7215;2.4978,.082,.2434;-3.4866,-.1261,.7962;-2.4579,-1.9394,-.9687;1.9269,-1.0492,.817;3.6384,-.1052,-.5286;-3.6277,-2.1248,-.3117;2.4471,-2.3126,.6443;4.1842,-1.3553,-.7378;3.5798,-2.453,-.1446;-5.1055,.6294,2.309;1.7665,1.6426,1.4052;-4.2142,-3.0219,-.4652;1.9744,-3.1665,1.1105;5.071,-1.4648,-1.3473;3.9997,-3.4374,-.299;-5.067,-.2536,2.9457;-5.9394,.5465,1.6133;-5.2275,1.5173,2.9219; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478438/Gau-2831508.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478438/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization florasulam CONF5 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 19 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 11 11 12 12 14 15 15 17 18 19 20 21 21 22 22 23 24 24 24 5 6 9 13 17 18 19 16 24 10 14 16 15 25 13 13 14 16 20 17 18 19 20 21 22 26 23 27 23 28 29 30 31 32 1.4441 1.4438 1.6511 1.7761 1.3289 1.3361 1.3296 1.3025 1.432 1.3347 1.3679 1.3687 1.4103 1.0173 1.3072 1.3356 1.3159 1.2849 1.3565 1.408 1.391 1.3899 1.3544 1.3772 1.38 1.0828 1.3875 1.0816 1.3864 1.0816 1.0813 1.0893 1.0892 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 6 6 9 16 10 10 14 1 1 15 8 13 16 1 1 10 8 8 11 9 9 18 7 7 8 2 2 14 3 3 15 4 4 15 12 12 17 18 18 23 19 19 23 21 21 22 7 7 7 30 30 31 1 1 1 1 1 1 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 9 13 9 13 13 24 14 16 16 15 25 25 13 14 20 10 11 11 11 17 17 18 19 19 8 12 12 14 20 20 15 21 21 15 22 22 17 26 26 23 27 27 23 28 28 22 29 29 30 31 32 31 32 32 122.6699 106.5613 107.5171 107.7766 106.2703 104.739 117.6797 110.3223 127.3086 122.3691 119.1101 113.5683 116.8567 100.7973 101.5869 120.152 120.4297 121.4344 118.0275 109.266 116.5279 134.2061 121.901 120.9391 117.1543 114.2395 125.4741 120.2862 118.8658 123.0573 118.0765 117.6925 119.6713 122.6356 118.524 119.4209 122.053 122.5875 116.5836 120.8289 118.1959 120.3367 121.4663 118.6852 120.0887 121.2241 121.2701 119.363 119.3669 111.0742 111.0896 105.4242 109.7967 109.686 109.6791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 13 13 5 5 6 6 9 9 24 24 16 16 16 14 16 10 10 16 16 10 10 14 14 1 1 25 25 8 8 14 14 13 13 20 20 16 16 8 8 11 11 9 9 19 19 9 9 18 18 2 2 14 14 3 3 15 15 4 4 15 15 18 18 27 27 19 19 28 28 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 9 9 9 13 13 13 13 13 13 16 16 24 24 24 10 10 14 14 14 14 16 16 16 16 15 15 15 15 13 13 13 13 14 14 16 16 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 15 25 15 25 15 25 10 11 10 11 10 11 8 12 30 31 32 13 13 11 17 11 17 7 12 7 12 18 19 18 19 1 11 1 10 8 17 7 8 17 26 2 20 2 20 3 21 3 21 4 22 4 22 12 26 12 26 23 27 23 27 23 28 23 28 22 29 22 29 21 29 21 29 178.521 34.7138 -48.1063 168.0865 64.7593 -79.0478 -20.7962 163.0645 -153.7792 30.0815 92.2893 -83.85 -179.8306 0.0268 61.2467 -61.2758 179.9855 0.0839 -179.9917 -0.0765 179.863 179.9947 -0.0659 0.2033 -179.6623 -179.8806 0.2538 -92.9428 87.9427 49.707 -129.4074 -176.3388 -0.0704 176.2556 0.0267 0.0303 -179.8941 179.9841 -0.1664 -0.1059 179.9368 -179.961 -0.1927 -0.0408 179.7275 0.5201 -179.1709 179.6665 -0.0245 0.3679 179.8366 -178.7872 0.6815 -179.9553 0.0003 0.2868 -179.7576 179.7544 0.1232 -0.5605 179.8083 178.7422 -0.7497 -0.7218 179.7863 0.5206 -179.536 -179.8525 0.0909 0.1002 -179.8433 179.5861 -0.3574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 608 A 584 A 942 608 2379.7761005866 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= 584 RedAO= T EigKep= 1.14D-06 NBF= 584 NBsUse= 583 1.00D-06 EigRej= 8.91D-07 NBFU= 583 Berny optimization. local minimum Step number 11 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00750 0.01260 0.01722 0.01864 0.02035 0.02057 0.02202 0.02256 0.02261 0.02274 0.02279 0.02299 0.02306 0.02324 0.02328 0.02343 0.02398 0.02472 0.02544 0.02629 0.02738 0.02961 0.03423 0.04423 0.10260 0.10300 0.10818 0.11386 0.13753 0.15124 0.15891 0.15988 0.16000 0.16001 0.16005 0.16078 0.16199 0.19188 0.21438 0.21558 0.22180 0.23286 0.23526 0.23993 0.24876 0.24969 0.24996 0.24999 0.24999 0.25035 0.25080 0.25495 0.26859 0.27586 0.29250 0.32259 0.34898 0.34950 0.35289 0.35591 0.35783 0.35803 0.35849 0.35943 0.37191 0.42723 0.43373 0.43629 0.44176 0.44503 0.44832 0.47317 0.47711 0.48364 0.49054 0.49701 0.51502 0.52336 0.53407 0.54675 0.57138 0.58583 0.59644 0.60734 0.64249 0.65508 0.69921 0.92080 0.98902 -4.50808490e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.75327 2.74947 3.17901 3.40339 2.53896 2.56204 2.54784 2.48487 2.74668 2.56781 2.61634 2.60749 2.68646 1.92584 2.49499 2.54563 2.51311 2.45228 2.58010 2.66433 2.63918 2.63751 2.57479 2.60965 2.61548 2.04757 2.63531 2.04564 2.63305 2.04586 2.04674 2.06052 2.06042 2.05449 2.13216 1.84977 1.88436 1.87677 1.86463 1.83612 2.05016 1.91969 2.22957 2.13390 2.07756 1.92818 2.00827 1.75675 1.77527 2.08937 2.09777 2.11755 2.06447 1.90857 2.02708 2.34752 2.13010 2.11721 2.03587 1.99119 2.18882 2.10317 2.07779 2.13361 2.07179 2.04671 2.08816 2.14831 2.06742 2.08021 2.13550 2.14102 2.04285 2.09932 2.06163 2.09043 2.13106 2.07253 2.08330 2.12734 2.11240 2.08525 2.08553 1.91912 1.91983 1.82459 1.93023 1.93379 1.93371 3.11008 0.72894 -0.86647 3.03558 1.11648 -1.26466 -0.36915 2.86245 -2.69155 0.54006 1.60021 -1.45138 3.14068 -0.00267 1.07065 -1.05920 -3.13600 0.00316 -3.13064 0.00025 3.13831 3.13455 -0.01057 -0.00037 -3.14031 -3.13330 0.00995 -1.64286 1.50137 0.70520 -2.43375 -3.06026 -0.00597 3.05946 0.00621 -0.00348 -3.14063 3.14019 -0.00325 -0.00211 3.13986 -3.13547 0.00511 0.00145 -3.14116 0.00295 -3.13377 -3.14116 0.00531 0.01725 -3.13578 -3.12184 0.00832 3.14157 -0.00041 0.00103 -3.14095 3.13090 0.00117 -0.01567 3.13778 3.11926 -0.01620 -0.01082 3.13691 0.01289 -3.13160 -3.14086 -0.00217 -0.00016 -3.13885 3.13514 -0.00355 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -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 -0.00001 -0.00001 0.00004 0.00003 0.00005 0.00004 0.00004 0.00003 -0.00029 -0.00027 -0.00028 -0.00026 -0.00028 -0.00026 -0.00003 -0.00003 0.00003 0.00004 0.00004 -0.00000 0.00004 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00003 0.00003 0.00005 0.00004 -0.00000 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00004 -0.00004 0.00008 0.00007 0.00007 0.00002 0.00002 -0.00006 -0.00001 -0.00006 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00004 0.00005 0.00004 0.00005 0.00000 0.00002 -0.00004 -0.00006 0.00007 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00005 0.00008 0.00006 0.00001 0.00004 -0.00000 -0.00006 0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00000 -0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00006 0.00005 0.00003 0.00002 0.00004 0.00003 -0.00028 -0.00028 -0.00027 -0.00028 -0.00026 -0.00027 -0.00007 -0.00006 0.00011 0.00011 0.00011 0.00002 0.00006 -0.00004 0.00000 -0.00008 -0.00004 -0.00000 -0.00001 0.00004 0.00004 0.00007 0.00008 0.00008 0.00009 -0.00000 0.00001 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00004 0.00007 0.00003 0.00001 0.00003 0.00000 -0.00005 0.00000 -0.00004 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 2.75328 2.74948 3.17896 3.40338 2.53898 2.56205 2.54784 2.48488 2.74669 2.56778 2.61631 2.60748 2.68645 1.92584 2.49497 2.54560 2.51310 2.45226 2.58011 2.66434 2.63918 2.63751 2.57478 2.60964 2.61547 2.04757 2.63530 2.04563 2.63305 2.04586 2.04674 2.06051 2.06042 2.05449 2.13215 1.84978 1.88436 1.87675 1.86464 1.83614 2.05015 1.91969 2.22957 2.13390 2.07753 1.92821 2.00827 1.75676 1.77528 2.08938 2.09773 2.11760 2.06446 1.90857 2.02708 2.34753 2.13011 2.11722 2.03586 1.99119 2.18883 2.10317 2.07779 2.13361 2.07179 2.04670 2.08815 2.14832 2.06742 2.08020 2.13551 2.14100 2.04284 2.09934 2.06163 2.09044 2.13106 2.07252 2.08331 2.12734 2.11240 2.08525 2.08553 1.91912 1.91983 1.82459 1.93024 1.93379 1.93371 3.11014 0.72899 -0.86644 3.03560 1.11652 -1.26463 -0.36943 2.86217 -2.69182 0.53978 1.59994 -1.45165 3.14061 -0.00273 1.07077 -1.05909 -3.13589 0.00318 -3.13058 0.00021 3.13832 3.13447 -0.01061 -0.00038 -3.14032 -3.13326 0.00999 -1.64279 1.50145 0.70529 -2.43366 -3.06026 -0.00596 3.05943 0.00617 -0.00344 -3.14064 3.14017 -0.00327 -0.00212 3.13987 -3.13548 0.00512 0.00150 -3.14108 0.00299 -3.13376 -3.14113 0.00531 0.01720 -3.13577 -3.12188 0.00833 -3.14158 -0.00039 0.00103 -3.14096 3.13087 0.00115 -0.01568 3.13778 3.11929 -0.01617 -0.01084 3.13689 0.01289 -3.13160 -3.14086 -0.00217 -0.00015 -3.13884 3.13515 -0.00354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000667 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.873015e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 11 11 12 12 14 15 15 17 18 19 20 21 21 22 22 23 24 24 24 5 6 9 13 17 18 19 16 24 10 14 16 15 25 13 13 14 16 20 17 18 19 20 21 22 26 23 27 23 28 29 30 31 32 1.457 1.455 1.6823 1.801 1.3436 1.3558 1.3483 1.3149 1.4535 1.3588 1.3845 1.3798 1.4216 1.0191 1.3203 1.3471 1.3299 1.2977 1.3653 1.4099 1.3966 1.3957 1.3625 1.381 1.3841 1.0835 1.3945 1.0825 1.3934 1.0826 1.0831 1.0904 1.0903 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 6 6 9 16 10 10 14 1 1 15 8 13 16 1 1 10 8 8 11 9 9 18 7 7 8 2 2 14 3 3 15 4 4 15 12 12 17 18 18 23 19 19 23 21 21 22 7 7 7 30 30 31 1 1 1 1 1 1 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 9 13 9 13 13 24 14 16 16 15 25 25 13 14 20 10 11 11 11 17 17 18 19 19 8 12 12 14 20 20 15 21 21 15 22 22 17 26 26 23 27 27 23 28 28 22 29 29 30 31 32 31 32 32 122.164 105.984 107.9656 107.5308 106.8352 105.2022 117.4654 109.9902 127.745 122.2633 119.0355 110.4766 115.0652 100.6544 101.7157 119.7119 120.1932 121.3268 118.2854 109.3532 116.1433 134.5031 122.0456 121.3072 116.647 114.0871 125.41 120.5029 119.0488 122.2466 118.7046 117.2677 119.6429 123.0889 118.4545 119.1872 122.355 122.6714 117.0464 120.2822 118.123 119.7729 122.1005 118.7471 119.3642 121.8878 121.0315 119.4761 119.4922 109.9575 109.9981 104.5413 110.5942 110.7982 110.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 13 13 5 5 6 6 9 9 24 24 16 16 16 14 16 10 10 16 16 10 10 14 14 1 1 25 25 8 8 14 14 13 13 20 20 16 16 8 8 11 11 9 9 19 19 9 9 18 18 2 2 14 14 3 3 15 15 4 4 15 15 18 18 27 27 19 19 28 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 9 9 9 9 13 13 13 13 13 13 16 16 24 24 24 10 10 14 14 14 14 16 16 16 16 15 15 15 15 13 13 13 13 14 14 16 16 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 15 25 15 25 15 25 10 11 10 11 10 11 8 12 30 31 32 13 13 11 17 11 17 7 12 7 12 18 19 18 19 1 11 1 10 8 17 7 8 17 26 2 20 2 20 3 21 3 21 4 22 4 22 12 26 12 26 23 27 23 27 23 28 23 28 22 29 22 29 21 29 21 178.1944 41.7654 -49.645 173.926 63.9693 -72.4596 -21.1509 164.0062 -154.2142 30.9429 91.685 -83.1579 179.9475 -0.1529 61.3439 -60.6877 -179.6793 0.1808 -179.3725 0.0144 179.8121 179.5967 -0.6056 -0.0214 -179.9265 -179.525 0.5699 -94.1289 86.0222 40.4053 -139.4437 -175.3399 -0.3421 175.294 0.3555 -0.1992 -179.9446 179.9198 -0.1865 -0.1211 179.9006 -179.6492 0.2926 0.0832 -179.975 0.1693 -179.5516 -179.9751 0.304 0.9884 -179.6667 -178.8683 0.4766 -180.0012 -0.0236 0.0589 -179.9635 179.3874 0.0671 -0.8981 179.7816 178.7204 -0.9282 -0.6199 179.7315 0.7386 -179.4277 -179.9579 -0.1242 -0.009 -179.8426 179.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0349768501 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8735,1.9672,-.6446;-1.9603,-2.8239,-1.8266;.8339,-.8808,1.5669;4.2207,.9606,-1.0699;.4814,3.2709,-.163;1.4117,1.7544,-1.9673;-3.8688,.8153,1.6112;-2.295,.1223,.1702;1.9619,1.3709,.4445;-1.5145,1.1955,.3129;-.6027,-.2608,-1.164;-4.1273,-1.2149,.5616;-.5382,.8986,-.504;-1.7396,-.7539,-.7215;2.4978,.082,.2433;-3.4866,-.1261,.7962;-2.4579,-1.9394,-.9687;1.9269,-1.0492,.817;3.6384,-.1052,-.5286;-3.6277,-2.1247,-.3117;2.4471,-2.3126,.6443;4.1842,-1.3553,-.7378;3.5798,-2.453,-.1446;-5.1055,.6294,2.309;1.7665,1.6426,1.4052;-4.2142,-3.0219,-.4652;1.9744,-3.1665,1.1105;5.071,-1.4648,-1.3473;3.9997,-3.4374,-.299;-5.067,-.2536,2.9457;-5.9394,.5465,1.6133;-5.2275,1.5173,2.9219; 0.000000 5.690504 0.000000 3.606012 4.806137 0.000000 3.521091 7.286986 4.670511 0.000000 1.444073 6.773195 4.511490 4.488012 0.000000 1.443758 5.687797 4.446182 3.053862 2.533895 0.000000 5.376330 5.357617 4.999465 8.523497 5.301186 6.447578 0.000000 3.755939 3.574784 3.570337 6.685481 4.211135 4.579581 2.243537 0.000000 1.651148 6.175541 2.757206 2.750250 2.484135 2.503266 5.972201 4.444725 0.000000 2.686037 4.575114 3.376166 5.904235 2.918489 3.751580 2.715308 1.334692 3.483285 0.000000 2.722619 2.975181 3.147371 4.976535 3.827547 2.960408 4.418943 2.188796 3.438958 2.265698 0.000000 6.048791 3.603861 5.073046 8.779708 6.472049 6.774354 2.300001 2.301791 6.616470 3.563470 4.038624 0.000000 1.776069 4.198652 3.055719 4.792826 2.604556 2.583735 3.946396 2.035619 2.715306 1.307162 1.335641 4.299275 0.000000 3.773417 2.356849 3.446157 6.211831 4.630793 4.215994 3.526623 1.367947 4.424415 2.218305 1.315920 2.749449 2.054658 0.000000 2.642131 5.709949 2.333949 2.337703 3.794755 2.977150 6.553087 4.793578 1.410284 4.164535 3.422152 6.758323 3.231494 4.425564 0.000000 5.046542 4.060377 4.453142 8.004090 5.310785 5.930087 1.302468 1.368680 5.661296 2.422626 3.489585 1.284945 3.381327 2.397769 6.013480 0.000000 5.144359 1.328866 4.287859 7.281760 6.036226 5.441974 4.029223 2.360953 5.699935 3.515688 2.509515 2.377690 3.457670 1.407965 5.487615 2.731515 0.000000 3.513497 5.024740 1.336119 3.586294 4.659755 3.984719 6.139806 4.428903 2.448859 4.139539 3.308254 6.061784 3.408140 3.987151 1.390951 5.491638 4.817367 0.000000 3.457292 6.357779 3.585791 1.329637 4.636606 3.238187 7.860309 5.978764 2.436466 5.380723 4.291217 7.919939 4.295562 5.420441 1.389925 7.247122 6.381415 2.373041 0.000000 6.092230 2.358790 4.998255 8.467106 6.783806 6.571473 3.521247 2.656555 6.635852 3.984933 3.653961 1.356453 4.326972 2.368936 6.534496 2.289545 1.354421 5.769214 7.544646 0.000000 4.738620 5.078597 2.345991 4.098559 5.974253 4.943011 7.114068 5.351786 3.720701 5.301994 4.096506 6.665925 4.532393 4.671615 2.428493 6.325588 5.176882 1.377199 2.769081 6.152458 0.000000 4.691292 6.410674 4.093999 2.339876 5.953359 4.343783 8.664862 6.707287 3.710564 6.331291 4.928846 8.413560 5.237863 5.954273 2.423257 7.918615 6.671674 2.757985 1.380001 7.861223 2.417446 0.000000 5.206918 5.801650 3.597338 3.594367 6.508702 5.071962 8.321442 6.422199 4.193634 6.282710 4.830932 7.837752 5.321642 5.613902 2.783395 7.498890 6.115246 2.372223 2.379725 7.216892 1.387472 1.386374 0.000000 6.801544 6.238578 6.173123 9.924907 6.655946 7.875620 1.432037 3.567909 7.346661 4.147251 5.755759 2.722432 5.370774 4.735602 7.897857 2.340943 4.934708 7.382213 9.222059 4.078827 8.274525 9.975903 9.537005 0.000000 2.259303 6.654554 2.695088 3.551593 2.600401 3.392899 5.699518 4.509209 1.017306 3.486850 3.979523 6.604089 3.083841 4.749655 2.078481 5.576234 6.025914 2.759992 3.209068 6.799876 4.084836 4.407320 4.739567 7.004845 0.000000 7.127946 2.640603 5.847857 9.347418 7.857450 7.531279 4.376540 3.737999 7.633353 5.067554 4.599475 2.080124 5.374470 3.366438 7.428833 3.241327 2.123677 6.576352 8.377038 1.082781 6.790269 8.566501 7.821332 4.671379 7.811861 0.000000 5.535974 4.921984 2.594879 5.180020 6.729853 5.831336 7.088650 5.470691 4.585995 5.642300 4.500874 6.429691 5.044264 4.792804 3.402715 6.258257 5.047186 2.138027 3.850593 5.872970 1.081575 3.402857 2.159064 8.122169 4.822582 6.387754 0.000000 5.467276 7.177464 5.175535 2.585023 6.700242 4.913024 9.688729 7.686334 4.573595 7.293958 5.802904 9.397556 6.144864 6.876156 3.397608 8.922923 7.553305 3.839577 2.137985 8.784938 3.401480 1.081630 2.155608 11.014243 5.305750 9.456111 4.304085 0.000000 6.253195 6.183175 4.476648 4.470513 7.576182 6.036200 9.145965 7.246765 5.274964 7.228066 5.658728 8.469264 6.279769 6.349794 3.864726 8.258905 6.662812 3.353477 3.359613 7.739569 2.136752 2.135807 1.081336 10.307516 5.804994 8.226150 2.482354 2.477432 0.000000 7.287755 6.247589 6.092217 10.191199 7.271262 8.375138 2.087854 3.940610 7.635450 4.653130 6.067909 2.737017 5.808441 4.976925 8.039998 2.671041 4.997166 7.353784 9.374249 4.022840 8.123887 10.018256 9.442134 1.089303 7.257138 4.474871 7.837999 11.075873 10.142495 0.000000 7.316585 6.247056 6.922263 10.516643 7.197590 8.265528 2.087974 3.942611 8.029739 4.657503 6.070087 2.737248 5.812101 4.978012 8.560364 2.671425 4.996752 8.065919 9.836024 4.023078 8.913351 10.565593 10.134239 1.089215 7.786338 4.475430 8.756044 11.577550 10.877296 1.782317 0.000000 7.081243 7.215836 6.657866 10.271921 6.721862 8.248579 2.014142 4.256421 7.605646 4.549344 6.422201 3.774447 5.840286 5.531513 8.301489 3.201564 5.895423 7.886815 9.651010 5.126379 8.874386 10.498751 10.135789 1.085793 7.157681 5.753508 8.779866 11.540218 10.957398 1.778310 1.778162 0.000000 C12H8F3N5O3S 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1805,-1.9133,-.5703;1.7123,2.8234,-1.8262;-.623,.7316,1.8166;-4.4868,-.7192,-.3697;-.7959,-3.2701,-.2596;-1.9068,-1.5641,-1.7682;3.9183,-1.1797,.9689;2.1812,-.2941,-.1409;-2.0461,-1.3615,.723;1.3703,-1.338,.044;.3256,.2794,-1.1502;4.1287,.918,.0495;.2969,-.9276,-.579;1.5455,.6796,-.8613;-2.5292,-.0366,.7103;3.4692,-.1557,.3009;2.2852,1.847,-1.1303;-1.8085,1.0139,1.2687;-3.7639,.2685,.1499;3.5529,1.9211,-.6592;-2.2731,2.3103,1.2795;-4.2603,1.5559,.128;-3.5056,2.5699,.6975;5.2583,-1.1117,1.4694;-1.7183,-1.7227,1.6158;4.1604,2.7996,-.8367;-1.6828,3.0985,1.7268;-5.224,1.758,-.3197;-3.8851,3.5824,.6887;5.3734,-.2851,2.1695;5.9756,-1.009,.6562;5.4222,-2.0531,1.9849; 0.3924394 0.1604773 0.1358809 -89.09738 -24.72304 -24.71690 -24.71039 -19.19983 -19.14802 -19.14716 -14.45549 -14.38232 -14.37566 -14.34669 -14.34418 -10.34262 -10.29105 -10.28916 -10.28272 -10.28157 -10.28116 -10.24272 -10.24196 -10.22943 -10.19838 -10.19145 -10.19029 -8.15909 -6.12177 -6.12148 -6.12038 -1.26820 -1.26237 -1.25745 -1.16958 -1.16101 -1.12505 -1.05147 -1.00289 -0.97559 -0.95893 -0.89538 -0.88457 -0.82321 -0.78360 -0.77533 -0.76084 -0.73607 -0.70866 -0.67146 -0.66140 -0.65631 -0.63462 -0.61767 -0.59327 -0.58494 -0.57277 -0.56434 -0.56169 -0.55593 -0.54788 -0.54562 -0.52552 -0.51433 -0.50396 -0.50144 -0.49301 -0.49072 -0.48562 -0.48191 -0.47546 -0.46107 -0.45300 -0.43584 -0.42314 -0.41078 -0.40727 -0.39228 -0.38654 -0.38279 -0.37805 -0.37607 -0.37342 -0.36221 -0.35587 -0.34892 -0.34411 -0.33637 -0.32921 -0.31848 -0.31138 -0.27301 -0.26711 -0.25793 -0.06169 -0.05870 -0.03945 -0.02236 -0.00594 0.00020 0.00803 0.01205 0.02002 0.02559 0.02580 0.03402 0.03639 0.04313 0.04508 0.04866 0.05051 0.05907 0.06189 0.06362 0.07093 0.07287 0.07538 0.07889 0.08226 0.08722 0.08914 0.09365 0.09747 0.10138 0.10731 0.10992 0.11021 0.11389 0.11686 0.12166 0.12343 0.12665 0.13343 0.13706 0.13828 0.14065 0.14388 0.14558 0.14834 0.15221 0.15553 0.15801 0.16275 0.16413 0.16879 0.17127 0.17591 0.17961 0.18252 0.18640 0.19129 0.19612 0.19770 0.20054 0.20144 0.20479 0.20617 0.21291 0.21455 0.21537 0.22236 0.22629 0.22885 0.22993 0.23486 0.23741 0.24086 0.24436 0.24673 0.25025 0.25308 0.25547 0.25850 0.26064 0.26397 0.26750 0.26945 0.27001 0.27580 0.27762 0.27849 0.28428 0.28817 0.29249 0.29916 0.30130 0.31041 0.31246 0.31610 0.31777 0.32154 0.32723 0.32995 0.33211 0.33840 0.34462 0.34814 0.34980 0.35313 0.35973 0.36181 0.36519 0.36842 0.37226 0.37670 0.38073 0.38709 0.39137 0.39681 0.39989 0.40316 0.40930 0.41460 0.41828 0.42397 0.42580 0.43415 0.44162 0.45592 0.45801 0.46257 0.46995 0.47347 0.48630 0.49634 0.49960 0.50333 0.50931 0.51228 0.52588 0.52937 0.53502 0.54653 0.54737 0.55521 0.56147 0.56514 0.57558 0.58248 0.59002 0.59458 0.60329 0.60591 0.60914 0.61606 0.63057 0.63371 0.64437 0.65683 0.66145 0.67181 0.67491 0.68456 0.68664 0.69653 0.70571 0.71281 0.71886 0.72088 0.73059 0.73304 0.73783 0.75701 0.77039 0.78303 0.78779 0.79295 0.80921 0.81726 0.82329 0.83199 0.83698 0.84392 0.84633 0.85587 0.86121 0.86733 0.87343 0.88082 0.88673 0.89778 0.90441 0.91471 0.91517 0.91829 0.92658 0.93155 0.93656 0.94659 0.95420 0.96993 0.97219 0.97768 0.99040 0.99549 1.00619 1.01057 1.01269 1.02124 1.02514 1.03058 1.03384 1.04212 1.05103 1.05889 1.07340 1.07882 1.08442 1.09777 1.10181 1.11956 1.12324 1.13287 1.14010 1.14979 1.15767 1.17088 1.18198 1.19150 1.20549 1.21599 1.22503 1.23198 1.24163 1.25641 1.26442 1.26635 1.29503 1.29684 1.31779 1.31992 1.33053 1.34499 1.35032 1.36949 1.38164 1.38989 1.42211 1.43649 1.43927 1.44375 1.44568 1.45684 1.46403 1.47540 1.48029 1.48610 1.49810 1.51063 1.52948 1.54666 1.54779 1.55153 1.56158 1.57020 1.57389 1.59565 1.59609 1.60176 1.61322 1.61697 1.64243 1.65202 1.65598 1.65892 1.67139 1.68867 1.69592 1.69936 1.70714 1.71620 1.72497 1.73156 1.76000 1.78981 1.79726 1.81073 1.82369 1.82748 1.82922 1.83714 1.85549 1.86281 1.87064 1.88740 1.89295 1.90141 1.91013 1.91632 1.92218 1.94590 1.96182 1.96464 1.97070 1.97668 2.00744 2.01327 2.02032 2.02879 2.03979 2.05733 2.07720 2.08499 2.10940 2.11271 2.13881 2.14854 2.16427 2.16626 2.19912 2.20760 2.21833 2.22758 2.27588 2.28736 2.28904 2.30356 2.30724 2.31175 2.36745 2.39425 2.39922 2.42951 2.44017 2.45198 2.46589 2.47227 2.49942 2.50316 2.52083 2.52575 2.54513 2.59140 2.62336 2.63766 2.64074 2.65438 2.65840 2.67675 2.69210 2.69516 2.70260 2.72468 2.73586 2.73706 2.74155 2.75145 2.76447 2.77761 2.79219 2.79307 2.79864 2.81288 2.82232 2.82597 2.83416 2.83815 2.84621 2.86134 2.86603 2.87192 2.89245 2.91664 2.92216 2.92584 2.94992 2.97973 2.98892 2.99152 3.01131 3.01374 3.02732 3.03598 3.07145 3.09273 3.10065 3.11934 3.15260 3.16829 3.17353 3.22962 3.23958 3.24531 3.26832 3.29616 3.34444 3.35697 3.37914 3.41192 3.45564 3.45821 3.53554 3.54733 3.56534 3.61029 3.63646 3.66017 3.66592 3.69772 3.72574 3.76151 3.76528 3.77481 3.78112 3.78137 3.80557 3.81610 3.83338 3.86049 3.88851 3.90983 3.96476 3.97728 3.98157 3.99321 3.99897 4.00573 4.00798 4.03043 4.04543 4.06327 4.11701 4.12662 4.13490 4.14725 4.15083 4.26089 4.32380 4.40980 4.46564 4.66725 4.74962 4.80552 4.83715 4.88985 4.90297 4.93883 4.97875 5.01678 5.03839 5.07263 5.08574 5.09952 5.17960 5.32104 5.33171 5.42032 5.47414 5.83810 6.31386 6.33459 6.39421 6.44150 6.46466 6.49214 6.75242 6.76922 6.83214 8.23626 17.37383 17.44869 17.60187 23.52720 23.66950 23.86834 23.88579 23.89502 23.92448 23.96190 23.98197 24.05218 24.09197 24.11815 24.19655 35.46553 35.55983 35.57560 35.69851 35.72688 49.87369 49.91692 49.94401 66.79212 66.80229 66.81311 189.35563 1-A. 5.9957 7.2906 5.9074 11.1355 -107.0601 -148.2545 -143.4870 -16.1129 -5.6622 -3.3768 25.8737 -15.3206 -10.5531 -16.1129 -5.6622 -3.3768 134.3749 92.3671 23.0260 -2.5540 42.0819 46.4165 26.4064 -10.7141 26.9249 -2.0124 -5900.9579 -2390.0388 -946.1869 -374.3852 225.2911 -52.5037 3.8879 30.3787 -45.6625 -1328.2642 -1232.2655 -535.7479 -126.6217 -30.8112 -5.5671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8992,2.0056,-.6486;-1.9597,-2.8367,-1.8411;.8921,-.8437,1.6502;4.2375,.9409,-1.1389;.5207,3.3217,-.1511;1.4528,1.8106,-1.9799;-3.9025,.8165,1.6246;-2.3085,.1296,.175;2.0103,1.3944,.4568;-1.5172,1.2252,.316;-.5985,-.2422,-1.1828;-4.1527,-1.2324,.5617;-.538,.9281,-.5183;-1.7428,-.7492,-.7331;2.5375,.0896,.2555;-3.5102,-.1307,.8013;-2.4594,-1.939,-.9753;1.9752,-1.0378,.8582;3.6515,-.1251,-.5574;-3.6371,-2.1386,-.3198;2.4748,-2.3135,.6849;4.1785,-1.3865,-.7738;3.582,-2.4785,-.1468;-5.1613,.6181,2.3236;1.7135,1.5978,1.4102;-4.2084,-3.0441,-.4862;1.9984,-3.1494,1.181;5.0419,-1.4979,-1.4174;3.9861,-3.4708,-.3056;-5.1018,-.2708,2.9523;-5.9763,.5259,1.6052;-5.2807,1.5126,2.93; 0.000000 5.748342 0.000000 3.661025 4.928890 0.000000 3.538106 7.291686 4.706954 0.000000 1.456967 6.850867 4.553360 4.523056 0.000000 1.454957 5.767302 4.531812 3.036153 2.548845 0.000000 5.444017 5.397346 5.073961 8.597168 5.384582 6.531416 0.000000 3.806203 3.603481 3.656170 6.725675 4.277909 4.649381 2.261404 0.000000 1.682257 6.240551 2.772043 2.777042 2.510498 2.534053 6.054704 4.509108 0.000000 2.716337 4.620370 3.444598 5.942562 2.960857 3.799305 2.751169 1.358828 3.534431 0.000000 2.753362 3.002974 3.257180 4.978794 3.875319 3.009511 4.462981 2.214898 3.488949 2.289850 0.000000 6.121391 3.627180 5.175518 8.832370 6.564226 6.865956 2.321744 2.325007 6.700369 3.611938 4.081185 0.000000 1.800997 4.236111 3.144365 4.815673 2.642927 2.622654 3.990504 2.062274 2.768128 1.320294 1.347091 4.347449 0.000000 3.817850 2.373298 3.554110 6.227734 4.694039 4.280017 3.560101 1.384505 4.482973 2.247120 1.329883 2.778094 2.076242 0.000000 2.678141 5.760570 2.350229 2.357751 3.831293 3.022488 6.623900 4.846857 1.421615 4.211156 3.466004 6.826453 3.280346 4.472340 0.000000 5.109631 4.087573 4.539681 8.058435 5.392048 6.011190 1.314935 1.379823 5.737665 2.458823 3.525110 1.297693 3.419942 2.420810 6.076211 0.000000 5.191000 1.343561 4.396002 7.291649 6.102042 5.511220 4.053985 2.371679 5.756820 3.545009 2.526850 2.393542 3.481456 1.409902 5.531601 2.744109 0.000000 3.562389 5.099591 1.355774 3.608517 4.705248 4.054757 6.210748 4.492226 2.465435 4.196698 3.379706 6.138187 3.475047 4.054520 1.396594 5.560148 4.882522 0.000000 3.481875 6.362906 3.606152 1.348258 4.674082 3.256489 7.919003 6.010267 2.455818 5.413116 4.297367 7.961441 4.320058 5.433125 1.395709 7.289402 6.388070 2.376325 0.000000 6.153058 2.369629 5.105949 8.494852 6.865154 6.652709 3.547373 2.674783 6.706624 4.026544 3.684269 1.365332 4.364406 2.385287 6.589461 2.303143 1.362522 5.839255 7.565302 0.000000 4.787039 5.130287 2.365843 4.126047 6.022696 5.015382 7.165934 5.395322 3.743921 5.347443 4.150182 6.716293 4.586197 4.716620 2.442005 6.371676 5.219457 1.380965 2.777963 6.196397 0.000000 4.719712 6.396876 4.119539 2.356569 5.994459 4.370974 8.712491 6.729040 3.734794 6.359988 4.929132 8.438973 5.260034 5.955624 2.435403 7.948132 6.663843 2.763915 1.384050 7.864763 2.426837 0.000000 5.249447 5.806038 3.624551 3.620245 6.558477 5.127412 8.367372 6.450143 4.223072 6.319321 4.852960 7.866446 5.358898 5.629227 2.801461 7.530590 6.121741 2.380618 2.389977 7.229149 1.394544 1.393351 0.000000 6.891194 6.287364 6.263689 10.021475 6.761570 7.980496 1.453482 3.604671 7.451184 4.204568 5.818399 2.747029 5.435751 4.785315 7.989211 2.367411 4.972141 7.471231 9.301509 4.112257 8.342089 10.042095 9.598828 0.000000 2.251236 6.612787 2.587195 3.646942 2.613799 3.406793 5.674110 4.456262 1.019112 3.431276 3.931229 6.568315 3.039277 4.695558 2.070539 5.535805 5.967624 2.705566 3.255176 6.751472 4.050269 4.444368 4.746841 7.004032 0.000000 7.184221 2.633433 5.951498 9.361524 7.937249 7.605765 4.410636 3.757515 7.698205 5.110066 4.622432 2.093693 5.408399 3.377384 7.475072 3.260831 2.125891 6.638440 8.384681 1.083530 6.824232 8.553901 7.818235 4.713348 7.759668 0.000000 5.579416 4.989810 2.600034 5.208247 6.769998 5.906838 7.123626 5.505796 4.601230 5.678473 4.558884 6.472634 5.093854 4.839619 3.411508 6.292927 5.097702 2.136236 3.860217 5.918860 1.082504 3.417875 2.172784 8.170747 4.761311 6.427652 0.000000 5.479713 7.141036 5.201790 2.583059 6.728463 4.913647 9.726850 7.694977 4.590013 7.310358 5.783227 9.408921 6.150518 6.860071 3.404510 8.940280 7.527180 3.846323 2.134755 8.771488 3.416795 1.082624 2.169615 11.071452 5.353240 9.424661 4.329192 0.000000 6.295821 6.173576 4.505498 4.496681 7.626920 6.092102 9.183503 7.267475 5.306153 7.261207 5.675557 8.485475 6.313723 6.356925 3.884545 8.281011 6.658753 3.364122 3.371765 7.738721 2.145755 2.144855 1.083088 10.358910 5.813765 8.207547 2.502873 2.498577 0.000000 7.359346 6.279636 6.160367 10.267799 7.358627 8.462931 2.093662 3.959329 7.718997 4.694380 6.113849 2.746042 5.857522 5.009410 8.109309 2.679550 5.019133 7.420076 9.431826 4.042438 8.168182 10.062398 9.480872 1.090378 7.233066 4.507080 7.863634 11.112772 10.170746 0.000000 7.385201 6.270309 7.003718 10.584092 7.287813 8.348322 2.094130 3.956636 8.115379 4.694069 6.105981 2.739685 5.851988 5.001581 8.631109 2.675670 5.010321 8.138134 9.889124 4.034493 8.962724 10.603572 10.171369 1.090330 7.766549 4.499419 8.791086 11.603065 10.902920 1.792793 0.000000 7.158241 7.260072 6.730031 10.367177 6.813419 8.338813 2.021905 4.282135 7.700009 4.591237 6.474319 3.796872 5.892843 5.572309 8.384610 3.219755 5.926604 7.965251 9.727708 5.156936 8.934648 10.564025 10.195251 1.087190 7.157892 5.795194 8.819206 11.598190 11.008034 1.792417 1.792326 0.000000 C12H8F3N5O3S 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2045,-1.942,-.5658;1.7205,2.8363,-1.8527;-.6558,.7051,1.903;-4.5063,-.6787,-.4239;-.8333,-3.3114,-.2345;-1.95,-1.6115,-1.7707;3.962,-1.1798,.9718;2.2028,-.2991,-.1433;-2.0856,-1.3701,.7482;1.3782,-1.3625,.0448;.3245,.2661,-1.172;4.1653,.9348,.035;.2987,-.9504,-.594;1.5548,.6779,-.8798;-2.5567,-.0289,.7319;3.5026,-.1501,.2953;2.2955,1.8472,-1.1483;-1.8373,1.0163,1.3153;-3.7707,.306,.1302;3.5726,1.9344,-.6816;-2.2787,2.3249,1.3199;-4.2467,1.6052,.0958;-3.4919,2.6115,.6949;5.3259,-1.1013,1.468;-1.6537,-1.6654,1.6228;4.1647,2.8215,-.8726;-1.6788,3.0929,1.7911;-5.1931,1.8111,-.3879;-3.8544,3.632,.6774;5.4221,-.2652,2.1613;6.0201,-.9903,.6346;5.4851,-2.0473,1.9796; 0.3827329 0.1577495 0.1337809 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= 602 602 602 602 602 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= 584 RedAO= T EigKep= 1.21D-06 NBF= 584 NBsUse= 583 1.00D-06 EigRej= 9.63D-07 NBFU= 583 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= 602 602 602 602 602 MxSgAt= 32 MxSgA2= 32. 1 2.35887765e+00 2.86834735e+00 2.32416126e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 9 9 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003938065 -0.003792675 0.002431369 0.003620144 -0.008272553 -0.007257555 -0.011484579 0.002273319 0.008349177 0.006458776 0.011430856 -0.005908400 -0.002437288 0.015738279 0.004504760 0.006255987 -0.000406321 -0.012968960 0.002509256 0.010761780 0.004870985 -0.008280050 -0.002363182 0.004509036 0.005962612 0.003574111 0.005360560 0.000248378 0.016161426 0.010107431 0.010930907 -0.005051112 -0.010012505 -0.010866086 -0.006488858 0.003276758 0.005891660 0.004010633 -0.004984324 -0.004015077 -0.011324196 -0.004700597 0.002536240 -0.001533822 0.002135992 0.001186036 -0.001047351 -0.001533800 0.001044085 0.005967890 0.003196241 0.006942408 -0.003305823 -0.004416075 -0.002343136 -0.008210369 0.002211059 -0.004899123 -0.007560632 -0.001525909 -0.001725121 -0.004142106 0.002052231 0.004066506 -0.000888143 -0.002646864 0.001737744 -0.004649412 -0.000872498 -0.010282417 0.000240767 0.006866781 -0.002169370 0.000031574 -0.000001861 0.000452931 -0.001015993 -0.000957860 -0.001203323 0.000168359 0.000741051 0.000584822 0.001275061 -0.000697530 0.000555766 -0.001286263 -0.000165932 0.001548383 -0.001639591 -0.000072149 0.000108598 -0.000384441 -0.002260735 0.001002394 0.001728788 0.000370121 0.016161426 0.005556923 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1659.54950478951 -1659.54950667192 -0.000001882403 -1659.54950664354 0.000000028379 -1659.54950670065 -0.000000057113 -1659.54950670126 -0.000000000613 -1659.54950670142 -0.000000000154 -1659.54950670155 -0.000000000131 -1659.54950670147 0.000000000083 -1659.54950670 8 1.654576992384e+03 -8.619427002624e+03 2.948149805359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414827099 LenY= 1414456827 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) PT60234S Fri Sep 6 22:39:51 2024 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 1.151779 -0.209554 -0.068727 -0.153466 -0.183790 -0.255009 -0.145985 -0.230230 -0.671813 0.221610 0.043773 -0.171206 -0.883288 -0.013654 1.007921 0.231038 -0.054096 -0.516138 -0.456241 0.043451 -0.061236 0.097805 -0.246395 -0.172971 0.408005 0.194851 0.172738 0.174181 0.180882 0.185837 0.187821 0.192107 -0.00000 -89.10100 -24.72211 -24.71523 -24.70844 -19.20019 -19.15161 -19.15065 -14.45783 -14.38734 -14.38013 -14.35164 -14.34902 -10.34763 -10.29526 -10.29449 -10.28875 -10.28557 -10.28446 -10.24780 -10.24672 -10.23200 -10.20197 -10.19548 -10.19415 -8.16206 -6.12469 -6.12442 -6.12349 -1.26206 -1.25389 -1.24889 -1.16048 -1.15213 -1.11464 -1.04772 -0.99750 -0.97149 -0.95309 -0.89268 -0.88329 -0.82144 -0.78201 -0.77559 -0.75728 -0.73294 -0.70716 -0.66958 -0.65746 -0.65457 -0.63202 -0.61364 -0.58906 -0.58148 -0.56995 -0.56094 -0.55850 -0.54942 -0.54500 -0.53909 -0.52408 -0.51163 -0.49992 -0.49674 -0.49061 -0.48793 -0.48177 -0.48026 -0.47558 -0.45916 -0.45189 -0.43646 -0.42244 -0.41176 -0.40762 -0.39220 -0.38807 -0.38421 -0.37873 -0.37766 -0.37261 -0.36168 -0.35604 -0.34810 -0.34538 -0.33791 -0.33057 -0.32112 -0.31501 -0.27203 -0.26905 -0.25929 -0.06813 -0.06394 -0.04287 -0.02546 -0.00843 -0.00466 0.00641 0.01143 0.01818 0.02397 0.02518 0.03158 0.03464 0.04153 0.04303 0.04518 0.04892 0.05787 0.06012 0.06213 0.06280 0.07003 0.07368 0.07564 0.07815 0.08438 0.08516 0.08991 0.09543 0.09875 0.10465 0.10558 0.10641 0.11234 0.11387 0.11687 0.11895 0.12368 0.12915 0.13390 0.13551 0.13710 0.14143 0.14325 0.14623 0.14856 0.15344 0.15583 0.16033 0.16112 0.16424 0.16636 0.17365 0.17702 0.17905 0.18418 0.18886 0.19425 0.19493 0.19707 0.19862 0.20249 0.20428 0.21093 0.21140 0.21376 0.21960 0.22425 0.22579 0.22722 0.22964 0.23517 0.23725 0.23925 0.24227 0.24667 0.25029 0.25335 0.25460 0.25831 0.26072 0.26439 0.26681 0.26721 0.27268 0.27470 0.27573 0.28169 0.28485 0.28920 0.29488 0.29812 0.30631 0.31083 0.31220 0.31546 0.31750 0.32348 0.32418 0.32724 0.33375 0.34037 0.34532 0.34605 0.35087 0.35641 0.35826 0.36289 0.36642 0.36840 0.37139 0.37572 0.38438 0.38611 0.39080 0.39552 0.39799 0.40643 0.41215 0.41410 0.42028 0.42148 0.42885 0.43807 0.45195 0.45349 0.45595 0.46408 0.47341 0.48358 0.48906 0.49216 0.49539 0.50404 0.50610 0.52334 0.52690 0.53040 0.54307 0.54753 0.55241 0.55562 0.56126 0.57055 0.57764 0.58143 0.59307 0.59448 0.60050 0.60548 0.61384 0.62451 0.62812 0.64077 0.65391 0.65711 0.66477 0.66883 0.67787 0.68521 0.69302 0.70205 0.70776 0.71051 0.71623 0.72152 0.73031 0.73391 0.75464 0.76545 0.77747 0.78284 0.78677 0.80235 0.81183 0.82095 0.82788 0.83019 0.84248 0.84270 0.85308 0.86153 0.86348 0.87095 0.88030 0.88440 0.89832 0.90067 0.91130 0.91364 0.91596 0.92079 0.92552 0.93420 0.94163 0.94971 0.96750 0.96854 0.97285 0.98431 0.99542 0.99834 1.00611 1.00848 1.01565 1.02268 1.02575 1.02940 1.03904 1.04463 1.04990 1.07025 1.07350 1.08094 1.09534 1.09938 1.11743 1.12152 1.12899 1.13529 1.14829 1.15225 1.16513 1.17841 1.18245 1.19823 1.21059 1.21841 1.22433 1.23197 1.24700 1.25450 1.26713 1.28855 1.29355 1.31231 1.31738 1.32599 1.34315 1.34940 1.36430 1.37679 1.39070 1.42238 1.43517 1.43571 1.43741 1.44372 1.45513 1.46301 1.47659 1.47909 1.48425 1.49482 1.50951 1.52282 1.53798 1.53885 1.54366 1.55287 1.56246 1.56746 1.58445 1.58823 1.59113 1.60470 1.61164 1.63592 1.64277 1.64762 1.65151 1.66281 1.67243 1.68371 1.69460 1.70483 1.70912 1.71513 1.72547 1.75125 1.78388 1.78838 1.80605 1.80841 1.81840 1.82334 1.83138 1.84391 1.85722 1.85911 1.87864 1.88315 1.89446 1.90087 1.90775 1.91208 1.92872 1.94228 1.95805 1.96618 1.97235 1.98920 1.99411 2.00867 2.01077 2.02737 2.04257 2.06102 2.07073 2.10368 2.10862 2.13129 2.14135 2.15378 2.16584 2.18848 2.19618 2.20522 2.21945 2.26493 2.27462 2.28163 2.29655 2.29931 2.30052 2.36318 2.38113 2.38862 2.42897 2.43738 2.44417 2.44847 2.45430 2.48125 2.49542 2.51206 2.51894 2.52692 2.57803 2.60597 2.62295 2.63197 2.63726 2.64920 2.67303 2.67806 2.68416 2.69824 2.70916 2.72432 2.72859 2.73560 2.74149 2.75847 2.77028 2.77697 2.78628 2.79352 2.80280 2.80991 2.81636 2.82234 2.82633 2.83935 2.84293 2.85438 2.85925 2.88132 2.89955 2.90215 2.91068 2.93034 2.95809 2.97174 2.98242 2.98738 2.99569 3.00830 3.01385 3.05588 3.07872 3.08494 3.10257 3.12329 3.14389 3.14957 3.20335 3.21393 3.22520 3.24775 3.27028 3.32610 3.33537 3.35475 3.37664 3.42769 3.43656 3.51252 3.52431 3.55159 3.59335 3.62491 3.64237 3.64538 3.68427 3.70421 3.74013 3.76241 3.77214 3.77503 3.78203 3.79949 3.81107 3.82404 3.85154 3.87935 3.90266 3.95094 3.95978 3.96912 3.97913 3.98522 3.99262 3.99603 4.01264 4.02779 4.05286 4.09435 4.10377 4.11629 4.12409 4.12894 4.22569 4.30991 4.39529 4.43525 4.65175 4.72174 4.78498 4.82154 4.87343 4.88624 4.92370 4.97688 4.99475 5.03272 5.06659 5.07570 5.09284 5.15678 5.29773 5.30472 5.38050 5.43328 5.80418 6.31405 6.33754 6.39092 6.44028 6.46363 6.48740 6.72419 6.74622 6.80213 8.20794 17.35704 17.43096 17.56845 23.51482 23.64636 23.82847 23.84413 23.87273 23.91199 23.94582 23.95077 24.02538 24.07223 24.08421 24.17083 35.44968 35.52530 35.55580 35.67055 35.69389 49.86641 49.91065 49.93385 66.78928 66.80086 66.80972 189.32327 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 1.073463 -0.212385 -0.086863 -0.161788 -0.169367 -0.245762 -0.157039 -0.201764 -0.584856 0.219024 0.061880 -0.168962 -0.850612 -0.037709 0.936075 0.222910 -0.076078 -0.443733 -0.506523 0.052220 -0.024252 0.090869 -0.246052 -0.172472 0.380113 0.199403 0.175873 0.177191 0.184114 0.188359 0.190144 0.194580 -0.00000 2.58735921e+00 3.04029748e+00 2.26832421e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5764 7.7277 5.7655 11.6708 -106.7268 -148.8338 -144.1468 -17.5154 -5.1040 -2.9352 26.5090 -15.5980 -10.9110 -17.5154 -5.1040 -2.9352 152.7264 97.6885 23.1111 -1.1186 46.7985 47.4633 27.6609 -9.6521 26.5197 -2.9157 -5954.1922 -2440.5667 -979.4092 -395.6644 244.9952 -65.7350 8.5250 34.6180 -43.9423 -1347.9144 -1251.1977 -549.7859 -132.5090 -28.4198 -9.8606 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1659.5495067 9.155E-9 6.591E-6 21.3323763,-13.4069039,-7.9254724,-10.7484208,-2.0048005,3.8396752 C01 [X(C12H8F3N5O3S1)] -2.0294937 -3.351504 2.3940984 0.000003170 -0.000009192 0.000018799 0.000000715 0.000005411 -0.000011285 -0.000002342 -0.000005883 -0.000002326 0.000001934 -0.000000433 0.000005695 0.000005553 0.000001928 0.000009708 0.000005756 0.000007063 0.000011658 0.000006100 -0.000001281 0.000002572 -0.000001118 -0.000007562 -0.000004138 -0.000004942 0.000002902 -0.000003775 0.000012996 -0.000010802 -0.000008321 -0.000010643 0.000022046 0.000011707 0.000008163 0.000009033 -0.000006246 -0.000002572 -0.000009566 0.000001219 0.000006825 0.000016745 0.000006413 -0.000006942 0.000008405 0.000001756 -0.000000399 0.000000948 -0.000005632 -0.000008168 0.000004584 -0.000000830 0.000004236 -0.000009661 -0.000001088 0.000002712 -0.000006825 0.000006390 -0.000000356 0.000001798 -0.000010314 -0.000006117 -0.000001406 -0.000001661 0.000000410 0.000002737 -0.000002270 -0.000000370 -0.000004174 -0.000004852 -0.000009704 -0.000004299 0.000001538 0.000001631 -0.000006231 0.000009189 -0.000002788 0.000006207 -0.000009772 -0.000002179 -0.000005188 -0.000007395 -0.000000628 -0.000001268 0.000000303 -0.000002473 -0.000002340 -0.000006854 0.000000183 -0.000001983 -0.000002554 0.000001835 0.000001751 -0.000000247 -0.000000480 -0.000003464 0.000002613 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8992,2.0056,-.6486;-1.9597,-2.8367,-1.8411;.8921,-.8437,1.6502;4.2375,.9409,-1.1389;.5207,3.3217,-.1511;1.4528,1.8106,-1.9799;-3.9025,.8165,1.6246;-2.3085,.1296,.175;2.0103,1.3944,.4568;-1.5172,1.2252,.316;-.5985,-.2422,-1.1828;-4.1527,-1.2324,.5617;-.538,.9281,-.5183;-1.7428,-.7492,-.7331;2.5375,.0896,.2555;-3.5102,-.1307,.8013;-2.4594,-1.939,-.9753;1.9752,-1.0378,.8582;3.6515,-.1251,-.5574;-3.6371,-2.1386,-.3198;2.4748,-2.3135,.6849;4.1785,-1.3865,-.7738;3.582,-2.4785,-.1468;-5.1613,.6181,2.3236;1.7135,1.5978,1.4102;-4.2084,-3.0441,-.4862;1.9984,-3.1494,1.181;5.0419,-1.4979,-1.4174;3.9861,-3.4708,-.3056;-5.1018,-.2708,2.9523;-5.9763,.5259,1.6052;-5.2807,1.5126,2.93; Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization florasulam CONF5 octanol EM64L-G16RevC.01 90 C1[X(C12H8F3N5O3S)] 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8992,2.0056,-.6486;-1.9597,-2.8367,-1.8411;.8921,-.8437,1.6502;4.2375,.9409,-1.1389;.5207,3.3217,-.1511;1.4528,1.8106,-1.9799;-3.9025,.8165,1.6246;-2.3085,.1296,.175;2.0103,1.3944,.4568;-1.5172,1.2252,.316;-.5985,-.2422,-1.1828;-4.1527,-1.2324,.5617;-.538,.9281,-.5183;-1.7428,-.7492,-.7331;2.5375,.0896,.2555;-3.5102,-.1307,.8013;-2.4594,-1.939,-.9753;1.9752,-1.0378,.8582;3.6515,-.1251,-.5574;-3.6371,-2.1386,-.3198;2.4748,-2.3135,.6849;4.1785,-1.3865,-.7738;3.582,-2.4785,-.1468;-5.1613,.6181,2.3236;1.7135,1.5978,1.4102;-4.2084,-3.0441,-.4862;1.9984,-3.1494,1.181;5.0419,-1.4979,-1.4174;3.9861,-3.4708,-.3056;-5.1018,-.2708,2.9523;-5.9763,.5259,1.6052;-5.2807,1.5126,2.93; Optimization florasulam CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 19 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 11 11 12 12 14 15 15 17 18 19 20 21 21 22 22 23 24 24 24 5 6 9 13 17 18 19 16 24 10 14 16 15 25 13 13 14 16 20 17 18 19 20 21 22 26 23 27 23 28 29 30 31 32 1.457 1.455 1.6823 1.801 1.3436 1.3558 1.3483 1.3149 1.4535 1.3588 1.3845 1.3798 1.4216 1.0191 1.3203 1.3471 1.3299 1.2977 1.3653 1.4099 1.3966 1.3957 1.3625 1.381 1.3841 1.0835 1.3945 1.0825 1.3934 1.0826 1.0831 1.0904 1.0903 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 6 6 9 16 10 10 14 1 1 15 8 13 16 1 1 10 8 8 11 9 9 18 7 7 8 2 2 14 3 3 15 4 4 15 12 12 17 18 18 23 19 19 23 21 21 22 7 7 7 30 30 31 1 1 1 1 1 1 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 9 13 9 13 13 24 14 16 16 15 25 25 13 14 20 10 11 11 11 17 17 18 19 19 8 12 12 14 20 20 15 21 21 15 22 22 17 26 26 23 27 27 23 28 28 22 29 29 30 31 32 31 32 32 122.164 105.984 107.9656 107.5308 106.8352 105.2022 117.4654 109.9902 127.745 122.2633 119.0355 110.4766 115.0652 100.6544 101.7157 119.7119 120.1932 121.3268 118.2854 109.3532 116.1433 134.5031 122.0456 121.3072 116.647 114.0871 125.41 120.5029 119.0488 122.2466 118.7046 117.2677 119.6429 123.0889 118.4545 119.1872 122.355 122.6714 117.0464 120.2822 118.123 119.7729 122.1005 118.7471 119.3642 121.8878 121.0315 119.4761 119.4922 109.9575 109.9981 104.5413 110.5942 110.7982 110.7935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 13 13 5 5 6 6 9 9 24 24 16 16 16 14 16 10 10 16 16 10 10 14 14 1 1 25 25 8 8 14 14 13 13 20 20 16 16 8 8 11 11 9 9 19 19 9 9 18 18 2 2 14 14 3 3 15 15 4 4 15 15 18 18 27 27 19 19 28 28 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 9 9 9 13 13 13 13 13 13 16 16 24 24 24 10 10 14 14 14 14 16 16 16 16 15 15 15 15 13 13 13 13 14 14 16 16 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 15 25 15 25 15 25 10 11 10 11 10 11 8 12 30 31 32 13 13 11 17 11 17 7 12 7 12 18 19 18 19 1 11 1 10 8 17 7 8 17 26 2 20 2 20 3 21 3 21 4 22 4 22 12 26 12 26 23 27 23 27 23 28 23 28 22 29 22 29 21 29 21 29 178.1944 41.7654 -49.645 173.926 63.9693 -72.4596 -21.1509 164.0062 -154.2142 30.9429 91.685 -83.1579 179.9475 -0.1529 61.3439 -60.6877 -179.6793 0.1808 -179.3725 0.0144 179.8121 179.5967 -0.6056 -0.0214 -179.9265 -179.525 0.5699 -94.1289 86.0222 40.4053 -139.4437 -175.3399 -0.3421 175.294 0.3555 -0.1992 -179.9446 179.9198 -0.1865 -0.1211 179.9006 -179.6492 0.2926 0.0832 -179.975 0.1693 -179.5516 -179.9751 0.304 0.9884 -179.6667 -178.8683 0.4766 179.9988 -0.0236 0.0589 -179.9635 179.3874 0.0671 -0.8981 179.7816 178.7204 -0.9282 -0.6199 179.7315 0.7386 -179.4277 -179.9579 -0.1242 -0.009 -179.8426 179.6303 -0.2034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00299 0.00532 0.00661 0.00899 0.01093 0.01357 0.01545 0.01688 0.01723 0.01745 0.01764 0.02074 0.02190 0.02233 0.02252 0.02349 0.02619 0.02684 0.02929 0.03348 0.03415 0.03747 0.03851 0.04487 0.05113 0.08231 0.08334 0.10417 0.10521 0.10888 0.11217 0.11644 0.11797 0.12031 0.12604 0.14665 0.15642 0.16154 0.17052 0.17810 0.17960 0.18401 0.18526 0.18888 0.18946 0.19068 0.19649 0.19879 0.20189 0.21237 0.21831 0.22270 0.22805 0.23354 0.24928 0.25212 0.25868 0.29083 0.29859 0.31849 0.32631 0.34149 0.34648 0.35062 0.35182 0.35656 0.35822 0.36119 0.36254 0.36338 0.36779 0.37334 0.39063 0.41074 0.42010 0.42963 0.44030 0.44114 0.44438 0.45091 0.47131 0.47589 0.47812 0.50622 0.51117 0.52137 0.53398 0.59104 0.60186 0.62619 Angle between quadratic step and forces= 77.76 degrees. 1 2 0.00031031 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.75327 2.74947 3.17901 3.40339 2.53896 2.56204 2.54784 2.48487 2.74668 2.56781 2.61634 2.60749 2.68646 1.92584 2.49499 2.54563 2.51311 2.45228 2.58010 2.66433 2.63918 2.63751 2.57479 2.60965 2.61548 2.04757 2.63531 2.04564 2.63305 2.04586 2.04674 2.06052 2.06042 2.05449 2.13216 1.84977 1.88436 1.87677 1.86463 1.83612 2.05016 1.91969 2.22957 2.13390 2.07756 1.92818 2.00827 1.75675 1.77527 2.08937 2.09777 2.11755 2.06447 1.90857 2.02708 2.34752 2.13010 2.11721 2.03587 1.99119 2.18882 2.10317 2.07779 2.13361 2.07179 2.04671 2.08816 2.14831 2.06742 2.08021 2.13550 2.14102 2.04285 2.09932 2.06163 2.09043 2.13106 2.07253 2.08330 2.12734 2.11240 2.08525 2.08553 1.91912 1.91983 1.82459 1.93023 1.93379 1.93371 3.11008 0.72894 -0.86647 3.03558 1.11648 -1.26466 -0.36915 2.86245 -2.69155 0.54006 1.60021 -1.45138 3.14068 -0.00267 1.07065 -1.05920 -3.13600 0.00316 -3.13064 0.00025 3.13831 3.13455 -0.01057 -0.00037 -3.14031 -3.13330 0.00995 -1.64286 1.50137 0.70520 -2.43375 -3.06026 -0.00597 3.05946 0.00621 -0.00348 -3.14063 3.14019 -0.00325 -0.00211 3.13986 -3.13547 0.00511 0.00145 -3.14116 0.00295 -3.13377 -3.14116 0.00531 0.01725 -3.13578 -3.12184 0.00832 3.14157 -0.00041 0.00103 -3.14095 3.13090 0.00117 -0.01567 3.13778 3.11926 -0.01620 -0.01082 3.13691 0.01289 -3.13160 -3.14086 -0.00217 -0.00016 -3.13885 3.13514 -0.00355 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00007 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00007 0.00008 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00007 0.00005 0.00004 0.00002 0.00006 0.00004 -0.00039 -0.00042 -0.00037 -0.00040 -0.00037 -0.00040 -0.00018 -0.00018 0.00029 0.00028 0.00028 0.00001 0.00011 -0.00001 0.00005 -0.00011 -0.00005 -0.00007 -0.00008 0.00004 0.00004 0.00007 0.00011 0.00011 0.00015 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00008 0.00012 0.00005 0.00003 0.00002 -0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00007 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00007 0.00008 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00007 0.00005 0.00004 0.00002 0.00006 0.00004 -0.00039 -0.00042 -0.00037 -0.00040 -0.00037 -0.00040 -0.00018 -0.00018 0.00029 0.00028 0.00028 0.00001 0.00011 -0.00001 0.00005 -0.00011 -0.00005 -0.00007 -0.00008 0.00004 0.00004 0.00007 0.00011 0.00011 0.00015 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00008 0.00012 0.00005 0.00003 0.00002 -0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 2.75327 2.74947 3.17893 3.40339 2.53897 2.56205 2.54784 2.48487 2.74671 2.56779 2.61630 2.60748 2.68646 1.92585 2.49497 2.54559 2.51310 2.45227 2.58011 2.66435 2.63919 2.63751 2.57478 2.60964 2.61547 2.04757 2.63531 2.04563 2.63305 2.04586 2.04674 2.06051 2.06042 2.05449 2.13214 1.84978 1.88436 1.87675 1.86464 1.83615 2.05015 1.91968 2.22957 2.13391 2.07754 1.92823 2.00826 1.75677 1.77528 2.08939 2.09770 2.11763 2.06446 1.90857 2.02708 2.34753 2.13011 2.11722 2.03585 1.99120 2.18883 2.10316 2.07779 2.13361 2.07178 2.04670 2.08815 2.14832 2.06742 2.08020 2.13551 2.14100 2.04284 2.09934 2.06163 2.09044 2.13105 2.07253 2.08331 2.12733 2.11239 2.08525 2.08553 1.91910 1.91983 1.82459 1.93026 1.93379 1.93371 3.11015 0.72900 -0.86643 3.03560 1.11653 -1.26462 -0.36954 2.86203 -2.69192 0.53965 1.59984 -1.45178 3.14049 -0.00285 1.07095 -1.05892 -3.13572 0.00316 -3.13053 0.00024 3.13836 3.13444 -0.01062 -0.00045 -3.14039 -3.13326 0.00999 -1.64278 1.50148 0.70532 -2.43360 -3.06029 -0.00597 3.05947 0.00619 -0.00346 -3.14069 3.14017 -0.00327 -0.00211 3.13987 -3.13547 0.00514 0.00153 -3.14104 0.00300 -3.13374 -3.14114 0.00531 0.01720 -3.13580 -3.12186 0.00833 3.14159 -0.00040 0.00101 -3.14098 3.13088 0.00115 -0.01568 3.13778 3.11927 -0.01619 -0.01083 3.13689 0.01289 -3.13160 -3.14086 -0.00216 -0.00014 -3.13884 3.13515 -0.00354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001147 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.451933e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 11 11 12 12 14 15 15 17 18 19 20 21 21 22 22 23 24 24 24 5 6 9 13 17 18 19 16 24 10 14 16 15 25 13 13 14 16 20 17 18 19 20 21 22 26 23 27 23 28 29 30 31 32 1.457 1.455 1.6823 1.801 1.3436 1.3558 1.3483 1.3149 1.4535 1.3588 1.3845 1.3798 1.4216 1.0191 1.3203 1.3471 1.3299 1.2977 1.3653 1.4099 1.3966 1.3957 1.3625 1.381 1.3841 1.0835 1.3945 1.0825 1.3934 1.0826 1.0831 1.0904 1.0903 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 6 6 9 16 10 10 14 1 1 15 8 13 16 1 1 10 8 8 11 9 9 18 7 7 8 2 2 14 3 3 15 4 4 15 12 12 17 18 18 23 19 19 23 21 21 22 7 7 7 30 30 31 1 1 1 1 1 1 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 6 9 13 9 13 13 24 14 16 16 15 25 25 13 14 20 10 11 11 11 17 17 18 19 19 8 12 12 14 20 20 15 21 21 15 22 22 17 26 26 23 27 27 23 28 28 22 29 29 30 31 32 31 32 32 122.164 105.984 107.9656 107.5308 106.8352 105.2022 117.4654 109.9902 127.745 122.2633 119.0355 110.4766 115.0652 100.6544 101.7157 119.7119 120.1932 121.3268 118.2854 109.3532 116.1433 134.5031 122.0456 121.3072 116.647 114.0871 125.41 120.5029 119.0488 122.2466 118.7046 117.2677 119.6429 123.0889 118.4545 119.1872 122.355 122.6714 117.0464 120.2822 118.123 119.7729 122.1005 118.7471 119.3642 121.8878 121.0315 119.4761 119.4922 109.9575 109.9981 104.5413 110.5942 110.7982 110.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 13 13 5 5 6 6 9 9 24 24 16 16 16 14 16 10 10 16 16 10 10 14 14 1 1 25 25 8 8 14 14 13 13 20 20 16 16 8 8 11 11 9 9 19 19 9 9 18 18 2 2 14 14 3 3 15 15 4 4 15 15 18 18 27 27 19 19 28 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 9 9 9 9 13 13 13 13 13 13 16 16 24 24 24 10 10 14 14 14 14 16 16 16 16 15 15 15 15 13 13 13 13 14 14 16 16 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 15 25 15 25 15 25 10 11 10 11 10 11 8 12 30 31 32 13 13 11 17 11 17 7 12 7 12 18 19 18 19 1 11 1 10 8 17 7 8 17 26 2 20 2 20 3 21 3 21 4 22 4 22 12 26 12 26 23 27 23 27 23 28 23 28 22 29 22 29 21 29 21 178.1944 41.7654 -49.645 173.926 63.9693 -72.4596 -21.1509 164.0062 -154.2142 30.9429 91.685 -83.1579 179.9475 -0.1529 61.3439 -60.6877 -179.6793 0.1808 -179.3725 0.0144 179.8121 179.5967 -0.6056 -0.0214 -179.9265 -179.525 0.5699 -94.1289 86.0222 40.4053 -139.4437 -175.3399 -0.3421 175.294 0.3555 -0.1992 -179.9446 179.9198 -0.1865 -0.1211 179.9006 -179.6492 0.2926 0.0832 -179.975 0.1693 -179.5516 -179.9751 0.304 0.9884 -179.6667 -178.8683 0.4766 179.9988 -0.0236 0.0589 -179.9635 179.3874 0.0671 -0.8981 179.7816 178.7204 -0.9282 -0.6199 179.7315 0.7386 -179.4277 -179.9579 -0.1242 -0.009 -179.8426 179.6303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 584 A 584 942 608 91 91 2357.1798145611 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 -0.0347361184 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.748342 0.000000 3.661025 4.928890 0.000000 3.538106 7.291686 4.706954 0.000000 1.456967 6.850867 4.553360 4.523056 0.000000 1.454957 5.767302 4.531812 3.036153 2.548845 0.000000 5.444017 5.397346 5.073961 8.597168 5.384582 6.531416 0.000000 3.806203 3.603481 3.656170 6.725675 4.277909 4.649381 2.261404 0.000000 1.682257 6.240551 2.772043 2.777042 2.510498 2.534053 6.054704 4.509108 0.000000 2.716337 4.620370 3.444598 5.942562 2.960857 3.799305 2.751169 1.358828 3.534431 0.000000 2.753362 3.002974 3.257180 4.978794 3.875319 3.009511 4.462981 2.214898 3.488949 2.289850 0.000000 6.121391 3.627180 5.175518 8.832370 6.564226 6.865956 2.321744 2.325007 6.700369 3.611938 4.081185 0.000000 1.800997 4.236111 3.144365 4.815673 2.642927 2.622654 3.990504 2.062274 2.768128 1.320294 1.347091 4.347449 0.000000 3.817850 2.373298 3.554110 6.227734 4.694039 4.280017 3.560101 1.384505 4.482973 2.247120 1.329883 2.778094 2.076242 0.000000 2.678141 5.760570 2.350229 2.357751 3.831293 3.022488 6.623900 4.846857 1.421615 4.211156 3.466004 6.826453 3.280346 4.472340 0.000000 5.109631 4.087573 4.539681 8.058435 5.392048 6.011190 1.314935 1.379823 5.737665 2.458823 3.525110 1.297693 3.419942 2.420810 6.076211 0.000000 5.191000 1.343561 4.396002 7.291649 6.102042 5.511220 4.053985 2.371679 5.756820 3.545009 2.526850 2.393542 3.481456 1.409902 5.531601 2.744109 0.000000 3.562389 5.099591 1.355774 3.608517 4.705248 4.054757 6.210748 4.492226 2.465435 4.196698 3.379706 6.138187 3.475047 4.054520 1.396594 5.560148 4.882522 0.000000 3.481875 6.362906 3.606152 1.348258 4.674082 3.256489 7.919003 6.010267 2.455818 5.413116 4.297367 7.961441 4.320058 5.433125 1.395709 7.289402 6.388070 2.376325 0.000000 6.153058 2.369629 5.105949 8.494852 6.865154 6.652709 3.547373 2.674783 6.706624 4.026544 3.684269 1.365332 4.364406 2.385287 6.589461 2.303143 1.362522 5.839255 7.565302 0.000000 4.787039 5.130287 2.365843 4.126047 6.022696 5.015382 7.165934 5.395322 3.743921 5.347443 4.150182 6.716293 4.586197 4.716620 2.442005 6.371676 5.219457 1.380965 2.777963 6.196397 0.000000 4.719712 6.396876 4.119539 2.356569 5.994459 4.370974 8.712491 6.729040 3.734794 6.359988 4.929132 8.438973 5.260034 5.955624 2.435403 7.948132 6.663843 2.763915 1.384050 7.864763 2.426837 0.000000 5.249447 5.806038 3.624551 3.620245 6.558477 5.127412 8.367372 6.450143 4.223072 6.319321 4.852960 7.866446 5.358898 5.629227 2.801461 7.530590 6.121741 2.380618 2.389977 7.229149 1.394544 1.393351 0.000000 6.891194 6.287364 6.263689 10.021475 6.761570 7.980496 1.453482 3.604671 7.451184 4.204568 5.818399 2.747029 5.435751 4.785315 7.989211 2.367411 4.972141 7.471231 9.301509 4.112257 8.342089 10.042095 9.598828 0.000000 2.251236 6.612787 2.587195 3.646942 2.613799 3.406793 5.674110 4.456262 1.019112 3.431276 3.931229 6.568315 3.039277 4.695558 2.070539 5.535805 5.967624 2.705566 3.255176 6.751472 4.050269 4.444368 4.746841 7.004032 0.000000 7.184221 2.633433 5.951498 9.361524 7.937249 7.605765 4.410636 3.757515 7.698205 5.110066 4.622432 2.093693 5.408399 3.377384 7.475072 3.260831 2.125891 6.638440 8.384681 1.083530 6.824232 8.553901 7.818235 4.713348 7.759668 0.000000 5.579416 4.989810 2.600034 5.208247 6.769998 5.906838 7.123626 5.505796 4.601230 5.678473 4.558884 6.472634 5.093854 4.839619 3.411508 6.292927 5.097702 2.136236 3.860217 5.918860 1.082504 3.417875 2.172784 8.170747 4.761311 6.427652 0.000000 5.479713 7.141036 5.201790 2.583059 6.728463 4.913647 9.726850 7.694977 4.590013 7.310358 5.783227 9.408921 6.150518 6.860071 3.404510 8.940280 7.527180 3.846323 2.134755 8.771488 3.416795 1.082624 2.169615 11.071452 5.353240 9.424661 4.329192 0.000000 6.295821 6.173576 4.505498 4.496681 7.626920 6.092102 9.183503 7.267475 5.306153 7.261207 5.675557 8.485475 6.313723 6.356925 3.884545 8.281011 6.658753 3.364122 3.371765 7.738721 2.145755 2.144855 1.083088 10.358910 5.813765 8.207547 2.502873 2.498577 0.000000 7.359346 6.279636 6.160367 10.267799 7.358627 8.462931 2.093662 3.959329 7.718997 4.694380 6.113849 2.746042 5.857522 5.009410 8.109309 2.679550 5.019133 7.420076 9.431826 4.042438 8.168182 10.062398 9.480872 1.090378 7.233066 4.507080 7.863634 11.112772 10.170746 0.000000 7.385201 6.270309 7.003718 10.584092 7.287813 8.348322 2.094130 3.956636 8.115379 4.694069 6.105981 2.739685 5.851988 5.001581 8.631109 2.675670 5.010321 8.138134 9.889124 4.034493 8.962724 10.603572 10.171369 1.090330 7.766549 4.499419 8.791086 11.603065 10.902920 1.792793 0.000000 7.158241 7.260072 6.730031 10.367177 6.813419 8.338813 2.021905 4.282135 7.700009 4.591237 6.474319 3.796872 5.892843 5.572309 8.384610 3.219755 5.926604 7.965251 9.727708 5.156936 8.934648 10.564025 10.195251 1.087190 7.157892 5.795194 8.819206 11.598190 11.008034 1.792417 1.792326 0.000000 C12H8F3N5O3S 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2045,-1.942,-.5658;1.7205,2.8363,-1.8527;-.6558,.7051,1.903;-4.5063,-.6787,-.4239;-.8333,-3.3114,-.2345;-1.95,-1.6115,-1.7707;3.962,-1.1798,.9718;2.2028,-.2991,-.1433;-2.0856,-1.3701,.7482;1.3782,-1.3625,.0448;.3245,.2661,-1.172;4.1653,.9348,.035;.2987,-.9504,-.594;1.5548,.6779,-.8798;-2.5567,-.0289,.7319;3.5026,-.1501,.2953;2.2955,1.8472,-1.1483;-1.8373,1.0163,1.3153;-3.7707,.306,.1302;3.5726,1.9344,-.6816;-2.2787,2.3249,1.3199;-4.2467,1.6052,.0958;-3.4919,2.6115,.6949;5.3259,-1.1013,1.468;-1.6537,-1.6654,1.6228;4.1647,2.8215,-.8726;-1.6788,3.0929,1.7911;-5.1931,1.8111,-.3879;-3.8544,3.632,.6774;5.4221,-.2652,2.1613;6.0201,-.9903,.6346;5.4851,-2.0473,1.9796; 0.3827329 0.1577495 0.1337809 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= 584 RedAO= T EigKep= 1.21D-06 NBF= 584 NBsUse= 583 1.00D-06 EigRej= 9.63D-07 NBFU= 583 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= 602 602 602 602 602 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1659.54950670146 -1659.54950670 1 1.654576996085e+03 -8.619427005974e+03 2.948149805009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414827099 LenY= 1414456827 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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9929 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 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= 4.52D-14 1.01D-09 XBig12= 2.71D+02 8.38D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.52D-14 1.01D-09 XBig12= 6.81D+01 1.60D+00. 96 vectors produced by pass 2 Test12= 4.52D-14 1.01D-09 XBig12= 5.42D-01 7.62D-02. 96 vectors produced by pass 3 Test12= 4.52D-14 1.01D-09 XBig12= 5.62D-03 5.81D-03. 96 vectors produced by pass 4 Test12= 4.52D-14 1.01D-09 XBig12= 2.07D-05 3.31D-04. 93 vectors produced by pass 5 Test12= 4.52D-14 1.01D-09 XBig12= 4.94D-08 1.66D-05. 60 vectors produced by pass 6 Test12= 4.52D-14 1.01D-09 XBig12= 9.04D-11 5.62D-07. 6 vectors produced by pass 7 Test12= 4.52D-14 1.01D-09 XBig12= 1.46D-13 2.53D-08. 2 vectors produced by pass 8 Test12= 4.52D-14 1.01D-09 XBig12= 2.35D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 641 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.578 6.898 302.579 42.845 -14.275 195.539 363.348 9.353 365.032 62.033 -27.042 239.197 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58163.300S Sat Sep 7 00:41:47 2024 -89.10100 -24.72211 -24.71523 -24.70844 -19.20019 -19.15161 -19.15065 -14.45783 -14.38734 -14.38013 -14.35164 -14.34902 -10.34763 -10.29526 -10.29449 -10.28875 -10.28557 -10.28446 -10.24780 -10.24672 -10.23200 -10.20197 -10.19548 -10.19415 -8.16206 -6.12469 -6.12442 -6.12349 -1.26206 -1.25389 -1.24889 -1.16048 -1.15213 -1.11464 -1.04772 -0.99750 -0.97149 -0.95309 -0.89268 -0.88329 -0.82144 -0.78201 -0.77559 -0.75728 -0.73294 -0.70716 -0.66958 -0.65746 -0.65457 -0.63202 -0.61364 -0.58906 -0.58148 -0.56995 -0.56094 -0.55850 -0.54942 -0.54500 -0.53909 -0.52408 -0.51163 -0.49992 -0.49674 -0.49061 -0.48793 -0.48177 -0.48026 -0.47558 -0.45916 -0.45189 -0.43646 -0.42244 -0.41176 -0.40762 -0.39220 -0.38807 -0.38421 -0.37873 -0.37766 -0.37261 -0.36168 -0.35604 -0.34810 -0.34538 -0.33791 -0.33057 -0.32112 -0.31501 -0.27203 -0.26905 -0.25929 -0.06813 -0.06394 -0.04287 -0.02546 -0.00843 -0.00466 0.00641 0.01143 0.01818 0.02397 0.02518 0.03158 0.03464 0.04153 0.04303 0.04518 0.04892 0.05787 0.06012 0.06213 0.06280 0.07003 0.07368 0.07564 0.07815 0.08438 0.08516 0.08991 0.09543 0.09875 0.10465 0.10558 0.10641 0.11234 0.11387 0.11687 0.11895 0.12368 0.12915 0.13390 0.13551 0.13710 0.14143 0.14325 0.14623 0.14856 0.15344 0.15583 0.16033 0.16112 0.16424 0.16636 0.17365 0.17702 0.17905 0.18418 0.18886 0.19425 0.19493 0.19707 0.19862 0.20249 0.20428 0.21093 0.21140 0.21376 0.21960 0.22425 0.22579 0.22722 0.22964 0.23517 0.23725 0.23925 0.24227 0.24667 0.25029 0.25335 0.25460 0.25831 0.26072 0.26439 0.26681 0.26721 0.27268 0.27470 0.27573 0.28169 0.28485 0.28920 0.29488 0.29812 0.30631 0.31083 0.31220 0.31546 0.31750 0.32348 0.32418 0.32724 0.33375 0.34037 0.34532 0.34605 0.35087 0.35641 0.35826 0.36289 0.36642 0.36840 0.37139 0.37572 0.38438 0.38611 0.39080 0.39552 0.39799 0.40643 0.41215 0.41410 0.42028 0.42148 0.42885 0.43807 0.45195 0.45349 0.45595 0.46408 0.47341 0.48358 0.48906 0.49216 0.49539 0.50404 0.50610 0.52334 0.52690 0.53040 0.54307 0.54753 0.55241 0.55562 0.56126 0.57055 0.57764 0.58143 0.59307 0.59448 0.60050 0.60548 0.61384 0.62451 0.62812 0.64077 0.65391 0.65711 0.66477 0.66883 0.67787 0.68521 0.69302 0.70205 0.70776 0.71051 0.71623 0.72152 0.73031 0.73391 0.75464 0.76545 0.77747 0.78284 0.78677 0.80235 0.81183 0.82095 0.82788 0.83019 0.84248 0.84270 0.85308 0.86153 0.86348 0.87095 0.88030 0.88440 0.89832 0.90067 0.91130 0.91364 0.91596 0.92079 0.92552 0.93420 0.94163 0.94971 0.96750 0.96854 0.97285 0.98431 0.99542 0.99834 1.00611 1.00848 1.01565 1.02268 1.02575 1.02940 1.03904 1.04463 1.04990 1.07025 1.07350 1.08094 1.09534 1.09938 1.11743 1.12152 1.12899 1.13529 1.14829 1.15225 1.16513 1.17841 1.18245 1.19823 1.21059 1.21841 1.22433 1.23197 1.24700 1.25450 1.26713 1.28855 1.29355 1.31231 1.31738 1.32599 1.34315 1.34940 1.36430 1.37679 1.39070 1.42238 1.43517 1.43571 1.43741 1.44372 1.45513 1.46301 1.47659 1.47909 1.48425 1.49482 1.50951 1.52282 1.53798 1.53885 1.54366 1.55287 1.56246 1.56746 1.58445 1.58823 1.59113 1.60470 1.61164 1.63592 1.64277 1.64762 1.65151 1.66281 1.67243 1.68371 1.69460 1.70483 1.70912 1.71513 1.72547 1.75125 1.78388 1.78838 1.80605 1.80841 1.81840 1.82334 1.83138 1.84391 1.85722 1.85911 1.87864 1.88315 1.89446 1.90087 1.90775 1.91208 1.92872 1.94228 1.95805 1.96618 1.97235 1.98920 1.99411 2.00867 2.01077 2.02737 2.04257 2.06102 2.07073 2.10368 2.10862 2.13129 2.14135 2.15378 2.16584 2.18848 2.19618 2.20522 2.21945 2.26493 2.27462 2.28163 2.29655 2.29931 2.30052 2.36318 2.38113 2.38862 2.42897 2.43738 2.44417 2.44847 2.45430 2.48125 2.49542 2.51206 2.51894 2.52692 2.57803 2.60597 2.62295 2.63197 2.63726 2.64920 2.67303 2.67806 2.68416 2.69824 2.70916 2.72432 2.72859 2.73560 2.74149 2.75847 2.77028 2.77697 2.78628 2.79352 2.80280 2.80991 2.81636 2.82234 2.82633 2.83935 2.84293 2.85438 2.85925 2.88132 2.89955 2.90215 2.91068 2.93034 2.95809 2.97174 2.98242 2.98738 2.99569 3.00830 3.01385 3.05588 3.07872 3.08494 3.10257 3.12329 3.14389 3.14957 3.20335 3.21393 3.22520 3.24775 3.27028 3.32610 3.33537 3.35475 3.37664 3.42769 3.43656 3.51252 3.52431 3.55159 3.59335 3.62491 3.64237 3.64538 3.68427 3.70421 3.74013 3.76241 3.77214 3.77503 3.78203 3.79949 3.81107 3.82404 3.85154 3.87935 3.90266 3.95094 3.95978 3.96912 3.97913 3.98522 3.99262 3.99603 4.01264 4.02779 4.05286 4.09435 4.10377 4.11629 4.12409 4.12894 4.22569 4.30991 4.39529 4.43525 4.65175 4.72174 4.78498 4.82154 4.87343 4.88624 4.92370 4.97688 4.99475 5.03272 5.06659 5.07570 5.09284 5.15678 5.29773 5.30472 5.38050 5.43328 5.80418 6.31405 6.33754 6.39092 6.44028 6.46363 6.48740 6.72419 6.74622 6.80213 8.20794 17.35704 17.43096 17.56845 23.51482 23.64636 23.82847 23.84413 23.87273 23.91199 23.94582 23.95077 24.02538 24.07223 24.08421 24.17083 35.44968 35.52530 35.55580 35.67055 35.69389 49.86641 49.91065 49.93385 66.78928 66.80086 66.80972 189.32327 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 1.073463 -0.212385 -0.086863 -0.161788 -0.169367 -0.245762 -0.157039 -0.201764 -0.584856 0.219024 0.061880 -0.168962 -0.850611 -0.037710 0.936075 0.222910 -0.076078 -0.443733 -0.506523 0.052220 -0.024252 0.090869 -0.246052 -0.172472 0.380113 0.199403 0.175873 0.177191 0.184114 0.188359 0.190144 0.194580 -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 S F F F O O O N N N N N C C C C C C C C C C C C 1.073463 -0.212385 -0.086863 -0.161788 -0.169367 -0.245762 -0.157039 -0.201764 -0.204743 0.219024 0.061880 -0.168962 -0.850611 -0.037710 0.936075 0.222910 -0.076078 -0.443733 -0.506523 0.251622 0.151621 0.268060 -0.061938 0.400611 -0.00000 2.58735958e+00 3.04029870e+00 2.26832395e+00 3.29577579e+02 6.89816337e+00 3.02578949e+02 4.28448134e+01 -1.42753972e+01 1.95538772e+02 -8.5145 -0.0010 0.0008 0.0016 6.1709 14.7001 20.6036 23.0521 39.9906 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 19.6259 22.4701 38.9538 71.0704 79.9207 99.2101 103.2526 124.5051 156.3584 180.0646 198.4279 203.3330 220.0581 234.0684 248.2433 255.2654 276.9180 293.1768 315.9837 365.7308 379.9225 395.0936 419.4269 421.8694 485.6658 488.3045 505.2685 508.0693 549.7896 553.8617 563.7662 566.5874 576.3279 596.4032 616.1306 691.3778 696.5684 710.5871 726.2042 727.4341 740.1265 765.1530 777.9700 794.0622 853.2063 881.9998 900.5299 931.1698 961.5089 991.8522 994.0804 1000.9805 1075.7501 1078.5628 1108.1010 1169.7117 1173.8436 1174.2298 1200.9245 1227.9073 1251.3683 1253.7765 1286.4058 1289.4400 1295.1985 1303.1179 1319.9464 1326.7732 1360.6266 1386.9942 1424.1035 1445.0112 1464.4354 1480.6171 1481.2913 1498.3372 1510.9288 1547.5110 1606.4124 1626.3769 1655.7838 1659.9242 3059.8064 3146.0121 3176.2595 3193.9119 3202.3260 3207.2739 3212.9617 3514.7668 7.3013 8.4088 9.3780 7.1028 8.1995 4.5275 8.9058 6.7505 5.5051 5.8738 4.4378 4.2597 1.7054 14.3091 4.9350 8.8261 11.3290 8.3092 8.1535 10.8953 7.3901 6.3913 9.0483 7.4621 6.9576 10.8120 6.9863 5.6386 4.5706 4.4369 6.4170 3.6005 6.7290 4.7335 6.8831 8.2285 8.3389 3.3879 9.3644 9.8279 4.8235 11.5752 6.1899 1.7414 3.5841 4.5075 1.4225 1.4178 9.1765 1.3153 13.1216 6.1584 11.2273 1.7563 15.3382 4.1060 1.1296 1.2656 1.4717 5.7383 1.9214 9.4030 4.0555 7.6358 9.3980 7.3954 1.9337 7.2936 7.0230 9.9738 1.3926 2.8285 2.3636 1.0480 1.0479 2.9619 3.4302 3.8443 6.2779 6.5854 8.7311 10.6116 1.0290 1.1097 1.1080 1.0890 1.0939 1.0932 1.0978 1.0756 0.0017 0.0025 0.0084 0.0211 0.0309 0.0263 0.0559 0.0617 0.0793 0.1122 0.1029 0.1038 0.0487 0.4619 0.1792 0.3388 0.5119 0.4208 0.4796 0.8586 0.6285 0.5878 0.9378 0.7825 0.9669 1.5189 1.0509 0.8576 0.8140 0.8019 1.2017 0.6810 1.3169 0.9920 1.5395 2.3174 2.3839 1.0079 2.9097 3.0641 1.5568 3.9928 2.2073 0.6469 1.5372 2.0660 0.6797 0.7243 4.9984 0.7624 7.6397 3.6356 7.6551 1.2037 11.0964 3.3100 0.9170 1.0281 1.2505 5.0976 1.7727 8.7088 3.9541 7.4801 9.2888 7.3991 1.9850 7.5646 7.6603 11.3047 1.6640 3.4798 2.9865 1.3536 1.3548 3.9178 4.6138 5.4242 9.5450 10.2631 14.1035 17.2270 5.6759 6.4708 6.5858 6.5455 6.6091 6.6254 6.6773 7.8290 1.6205 1.8773 0.0959 0.6073 4.1625 2.8020 1.1934 1.1502 5.4534 0.6618 5.2344 0.2430 4.0804 2.6823 0.2612 6.7627 3.8267 0.9808 1.1113 5.7458 12.4828 18.0477 17.4870 6.2606 26.8582 41.4608 18.6109 37.2966 9.7803 11.0446 26.2859 70.5339 12.8204 4.1938 370.4172 59.9842 47.7632 33.2675 6.8760 17.1184 31.5309 19.7766 60.4469 124.6840 5.5660 59.1575 0.0476 27.5376 51.1943 3.6357 20.7815 269.5461 207.0666 24.7201 440.6600 287.7406 0.2144 2.1021 14.7494 25.8835 72.7552 2.8309 217.9656 99.4906 249.9159 67.7774 80.2026 53.6140 157.3285 173.9524 55.5947 98.7491 148.7782 15.8802 15.9219 153.4514 92.7992 889.1192 59.0491 109.2584 51.7566 292.0511 32.9724 14.0753 8.4852 3.7926 10.4399 0.0034 0.2948 144.9710 0.02 0.02 0.07 -0.01 0.07 0.19 -0.12 0.14 0.02 -0.01 -0.07 -0.05 0.02 0.03 0.11 0.05 -0.00 0.04 0.12 -0.11 -0.16 0.06 -0.03 -0.00 -0.01 0.05 0.03 0.05 -0.03 -0.01 0.01 0.05 0.13 0.09 -0.07 -0.07 0.02 0.02 0.07 0.03 0.02 0.08 -0.06 0.03 -0.02 0.09 -0.07 -0.08 0.02 0.02 0.10 -0.12 0.07 -0.02 -0.06 -0.03 -0.06 0.05 -0.02 0.02 -0.17 0.06 -0.07 -0.10 -0.05 -0.11 -0.16 -0.00 -0.12 0.15 -0.15 -0.23 -0.03 0.08 0.05 0.06 -0.02 0.03 -0.21 0.09 -0.08 -0.10 -0.10 -0.14 -0.19 -0.02 -0.16 0.20 -0.18 -0.21 0.10 -0.13 -0.27 0.16 -0.17 -0.28 0.02 0.08 -0.04 0.22 -0.06 -0.17 -0.05 0.09 -0.05 -0.07 -0.11 0.11 0.01 0.06 -0.11 0.01 0.14 -0.03 -0.02 -0.00 0.09 0.04 0.02 0.01 0.02 0.02 -0.02 -0.00 0.05 0.04 0.09 0.04 -0.06 0.09 -0.06 -0.02 0.03 0.06 -0.01 0.10 0.01 -0.05 -0.06 -0.01 0.02 0.04 -0.02 0.03 0.16 -0.04 -0.10 -0.10 0.02 0.01 -0.11 -0.08 0.09 0.15 -0.08 -0.09 -0.19 -0.01 0.07 -0.20 -0.11 0.15 -0.24 -0.07 0.14 -0.02 -0.05 0.10 0.04 0.01 -0.03 0.20 -0.12 -0.13 -0.22 0.02 0.06 -0.24 -0.16 0.20 -0.31 -0.10 0.18 0.01 -0.02 0.07 -0.01 -0.11 0.11 -0.07 -0.03 0.15 -0.01 -0.00 -0.04 -0.03 0.06 0.16 0.18 0.15 -0.28 -0.09 -0.12 0.30 -0.03 -0.01 -0.06 -0.06 0.02 0.00 -0.02 -0.06 -0.02 0.00 -0.04 -0.04 0.08 0.03 0.01 0.01 -0.06 -0.09 0.01 -0.01 -0.03 -0.05 0.01 0.13 0.01 -0.04 -0.09 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.02 -0.03 0.03 -0.02 0.03 0.11 0.11 0.08 -0.18 -0.03 -0.05 0.12 -0.05 0.04 0.17 0.09 0.07 -0.24 -0.06 -0.07 0.07 0.00 -0.00 -0.12 -0.05 -0.03 0.07 0.14 0.06 -0.01 -0.07 0.08 0.27 0.13 0.12 -0.38 -0.13 -0.12 0.18 -0.02 -0.01 -0.16 -0.13 -0.07 0.12 -0.01 0.04 0.12 -0.05 -0.06 0.03 0.00 -0.03 -0.01 -0.05 -0.01 0.03 -0.00 0.18 0.09 0.18 0.01 -0.12 -0.04 -0.02 0.07 -0.06 -0.08 0.02 0.00 -0.05 -0.06 0.04 -0.09 -0.14 0.13 0.11 0.01 0.05 -0.11 -0.17 0.02 -0.08 -0.11 -0.05 0.01 0.06 0.04 -0.10 -0.14 0.02 -0.07 -0.10 0.09 0.09 -0.01 -0.00 -0.04 -0.05 -0.03 -0.03 -0.01 -0.01 0.11 0.07 0.08 0.03 -0.03 -0.06 0.02 0.08 -0.13 0.07 0.15 -0.03 -0.01 0.04 -0.14 0.01 0.14 -0.08 0.05 0.15 0.18 0.14 0.00 -0.10 0.07 0.18 -0.21 0.09 0.23 -0.03 -0.06 0.03 -0.23 -0.02 0.21 -0.26 0.03 0.20 0.04 0.16 0.26 -0.07 0.04 0.12 -0.04 0.05 0.00 0.05 0.05 -0.02 -0.06 0.04 0.26 0.13 -0.17 0.07 -0.00 0.02 -0.16 -0.16 0.16 0.11 -0.09 -0.03 -0.02 -0.03 0.02 -0.04 0.09 -0.04 0.14 -0.05 0.04 -0.05 -0.03 0.07 -0.03 -0.01 -0.03 -0.01 -0.04 0.06 -0.05 -0.02 0.04 -0.03 0.05 -0.05 0.13 -0.04 -0.01 -0.02 0.02 0.03 -0.02 0.00 -0.01 0.11 0.10 -0.11 0.01 0.02 -0.01 -0.01 0.02 -0.00 -0.08 0.13 -0.10 -0.20 0.10 -0.05 -0.25 -0.11 -0.06 0.04 0.22 -0.01 0.09 0.04 -0.03 -0.01 -0.02 0.04 -0.10 0.18 -0.14 -0.31 0.13 -0.04 -0.41 -0.12 -0.07 0.05 -0.07 -0.08 0.08 -0.15 -0.07 0.04 0.00 0.01 0.02 -0.03 0.08 0.13 -0.03 -0.07 0.00 -0.08 0.02 0.03 0.03 0.02 0.03 0.02 -0.00 0.00 0.04 -0.02 -0.07 0.05 -0.04 -0.10 -0.05 -0.02 -0.01 0.04 -0.02 -0.07 -0.02 0.05 0.07 0.08 -0.07 -0.17 -0.00 0.02 0.02 0.01 0.01 -0.01 -0.05 -0.02 0.00 0.06 -0.05 -0.13 0.02 0.01 -0.01 -0.02 -0.03 -0.00 -0.04 0.01 0.01 0.06 -0.05 -0.12 0.02 -0.02 -0.02 -0.00 0.02 -0.00 0.03 0.01 -0.02 -0.10 0.14 0.28 -0.08 -0.04 0.01 0.08 -0.06 -0.15 0.04 -0.03 -0.03 -0.00 0.04 -0.00 0.06 0.02 -0.04 -0.37 0.18 0.27 0.11 0.17 0.46 -0.13 0.18 0.36 -0.05 0.04 -0.04 -0.16 -0.15 0.01 -0.03 0.03 0.04 -0.01 -0.00 0.02 -0.26 -0.06 -0.23 0.01 0.31 -0.01 0.20 0.06 0.04 0.07 -0.10 0.05 -0.00 0.01 -0.00 0.07 -0.12 0.06 0.05 -0.13 0.07 0.00 0.03 -0.02 0.06 -0.13 0.07 0.04 -0.12 0.05 -0.01 0.01 0.02 0.08 -0.01 0.02 -0.05 -0.09 0.02 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.04 -0.00 -0.02 -0.01 0.02 -0.02 0.00 0.01 -0.03 -0.00 0.02 -0.05 0.21 0.25 0.01 -0.01 -0.02 -0.01 -0.09 0.02 -0.04 -0.02 0.03 -0.02 0.01 0.00 -0.05 0.01 0.02 -0.08 0.12 0.29 -0.03 0.17 0.30 -0.01 0.33 0.29 0.04 0.01 0.01 0.03 0.11 -0.04 -0.14 -0.13 -0.11 0.12 -0.18 0.04 0.11 0.03 0.03 0.08 0.01 -0.03 0.01 0.11 -0.07 -0.17 0.07 -0.04 -0.11 -0.07 -0.01 -0.01 0.05 -0.02 -0.07 0.06 -0.02 -0.08 -0.05 0.11 0.21 0.04 -0.00 -0.04 0.07 -0.03 -0.11 -0.09 -0.02 0.02 0.04 0.01 -0.01 0.05 0.00 -0.03 -0.07 -0.04 0.04 -0.09 0.02 0.03 -0.04 0.11 0.21 0.01 -0.01 -0.02 -0.00 0.05 -0.03 0.05 0.03 -0.08 0.04 0.04 -0.00 -0.11 -0.03 0.01 -0.11 0.19 0.38 0.04 -0.03 -0.02 0.01 0.08 -0.04 0.12 0.06 -0.14 -0.18 -0.12 0.22 0.12 0.37 0.11 0.15 -0.07 -0.23 0.03 -0.03 -0.07 -0.04 0.05 0.12 -0.11 0.01 0.18 -0.11 0.02 0.17 0.01 -0.01 0.03 0.03 -0.12 -0.10 -0.06 0.10 0.21 0.02 -0.02 -0.04 0.04 0.04 -0.08 0.03 -0.04 -0.07 0.05 -0.05 -0.11 0.02 -0.02 -0.04 0.05 -0.05 -0.11 0.03 -0.03 -0.05 0.01 0.03 -0.03 -0.00 0.01 0.04 0.01 -0.01 -0.00 -0.03 0.03 0.04 -0.02 0.03 0.03 0.03 -0.03 -0.06 -0.01 0.03 0.00 0.00 0.04 -0.01 0.02 0.05 -0.06 0.05 -0.01 -0.07 0.02 0.01 -0.08 0.04 -0.04 -0.08 -0.02 0.03 0.03 -0.01 0.04 0.00 0.05 0.06 -0.10 0.37 0.21 -0.38 -0.10 -0.44 -0.25 -0.05 0.14 0.22 0.06 -0.03 -0.09 -0.08 -0.10 -0.10 -0.03 0.10 0.14 0.00 -0.02 0.15 0.03 -0.02 -0.04 0.18 -0.06 -0.17 0.00 -0.07 -0.14 -0.06 0.05 0.13 0.04 0.03 -0.11 -0.01 0.02 0.08 -0.05 0.02 0.11 -0.01 -0.00 -0.04 -0.00 -0.00 0.06 -0.07 0.04 0.13 0.07 0.05 -0.05 -0.01 0.00 -0.01 -0.07 0.00 0.03 0.02 0.06 0.01 0.04 0.03 0.02 -0.04 -0.01 -0.05 -0.01 0.05 -0.00 0.01 0.02 0.01 0.00 0.04 -0.02 -0.08 -0.08 0.07 -0.00 -0.04 -0.11 -0.01 -0.05 -0.14 -0.04 0.05 0.03 -0.02 -0.01 0.04 -0.01 0.03 -0.03 -0.30 -0.32 0.40 0.03 0.32 0.22 -0.03 -0.25 -0.25 -0.06 -0.04 -0.05 0.17 0.03 0.01 0.00 0.03 0.02 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.15 -0.16 -0.03 0.08 -0.02 0.01 -0.06 -0.01 0.08 0.00 0.00 -0.02 -0.09 -0.01 -0.02 -0.03 0.06 0.03 0.00 -0.09 0.00 -0.07 0.03 -0.05 -0.03 0.04 0.08 0.02 0.01 -0.01 -0.03 -0.05 0.03 0.04 -0.00 0.06 0.01 0.01 0.00 0.02 0.01 -0.00 0.06 -0.08 0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 0.11 0.26 -0.06 0.07 0.02 -0.04 0.11 -0.12 -0.05 -0.01 0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.10 0.16 0.08 0.02 0.62 -0.08 0.41 0.21 -0.25 0.01 -0.00 -0.01 0.04 -0.08 -0.14 0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.04 0.04 -0.06 -0.10 0.00 -0.00 -0.01 0.08 -0.11 -0.22 -0.11 0.13 0.26 -0.04 0.03 0.08 -0.01 0.01 0.02 -0.05 0.06 0.14 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.03 -0.04 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.18 0.30 -0.38 0.00 -0.49 -0.08 -0.15 0.21 0.41 -0.01 -0.00 -0.01 0.02 0.00 -0.01 0.01 0.01 0.01 0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.02 -0.03 0.05 -0.06 -0.11 -0.03 0.02 0.05 -0.01 -0.00 -0.01 -0.05 0.04 0.09 0.01 -0.02 -0.05 -0.00 -0.01 -0.00 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 0.02 -0.01 -0.02 -0.01 -0.04 0.04 0.11 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.03 0.39 -0.41 0.09 -0.47 0.03 -0.17 0.29 0.52 0.09 0.08 -0.04 -0.30 -0.26 0.03 -0.03 0.05 -0.02 -0.13 0.13 -0.05 0.60 0.19 -0.20 -0.25 -0.03 0.14 0.06 -0.08 0.02 -0.02 -0.08 0.08 0.09 -0.02 0.05 -0.10 -0.01 0.03 0.07 0.04 -0.06 -0.04 -0.07 0.00 -0.03 0.09 -0.05 0.07 -0.08 0.04 -0.03 -0.02 -0.00 -0.00 -0.08 0.04 -0.02 -0.09 0.03 -0.05 0.01 -0.01 -0.03 0.03 -0.01 -0.02 -0.03 0.02 -0.03 0.02 0.01 0.01 0.05 -0.01 -0.01 0.05 -0.00 0.06 0.01 0.03 0.26 0.16 0.03 -0.01 -0.04 0.06 -0.01 -0.01 0.03 0.02 0.04 -0.03 -0.00 0.05 -0.01 0.02 0.08 -0.05 0.06 -0.03 0.02 0.09 0.06 0.11 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.08 0.02 -0.16 -0.10 -0.02 0.15 -0.02 -0.02 -0.00 -0.02 -0.00 0.02 0.01 0.01 -0.01 0.00 0.02 0.02 0.02 0.01 0.00 0.02 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.02 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 0.01 0.01 -0.04 -0.02 0.06 0.04 0.01 -0.09 0.00 0.01 -0.01 -0.16 -0.06 0.29 0.16 0.05 -0.29 -0.00 -0.00 0.01 -0.00 -0.02 0.01 0.03 0.03 0.00 0.01 0.00 -0.02 -0.28 -0.10 0.51 0.27 0.09 -0.49 -0.01 -0.01 0.02 0.00 -0.02 0.01 0.02 -0.04 0.03 -0.03 -0.02 0.02 0.01 0.14 0.00 -0.07 -0.07 0.06 0.07 -0.04 -0.04 0.16 -0.14 0.06 0.06 0.21 0.19 0.26 0.09 -0.17 -0.07 -0.05 0.09 -0.02 -0.13 -0.13 -0.12 0.02 -0.06 -0.12 -0.01 -0.02 -0.03 0.07 -0.01 -0.10 -0.10 0.06 -0.10 0.11 0.05 0.02 -0.08 -0.10 -0.02 0.03 0.08 -0.09 -0.12 -0.01 0.01 -0.09 -0.05 0.02 -0.01 0.07 0.02 -0.02 0.03 -0.03 -0.08 0.05 -0.00 -0.02 0.06 0.02 -0.02 -0.06 0.02 -0.04 -0.02 -0.00 0.16 -0.10 -0.24 -0.17 -0.07 -0.03 -0.05 0.18 -0.03 0.01 0.06 0.07 0.00 -0.13 0.04 -0.03 -0.06 -0.04 0.17 -0.11 -0.15 0.30 -0.20 0.24 0.19 -0.14 0.11 -0.11 0.07 0.17 0.15 0.04 0.04 0.29 0.03 -0.14 0.18 -0.05 0.17 -0.17 -0.24 0.23 0.10 0.05 -0.12 -0.02 0.02 -0.02 -0.06 -0.14 -0.05 -0.17 0.07 0.01 -0.01 0.07 -0.10 -0.10 0.04 -0.08 -0.05 0.04 -0.03 -0.05 0.16 -0.07 -0.06 -0.14 -0.01 -0.09 0.08 -0.09 -0.05 -0.04 -0.03 -0.06 -0.08 -0.04 -0.00 0.03 0.00 0.02 0.05 -0.07 -0.07 0.04 -0.05 0.00 0.00 0.03 0.03 0.00 -0.01 0.06 -0.01 -0.09 0.14 -0.12 -0.10 -0.17 0.10 -0.11 -0.02 0.14 -0.00 -0.03 -0.01 0.06 -0.01 -0.06 0.01 0.06 -0.04 -0.12 0.17 -0.14 -0.19 0.22 -0.19 0.09 0.17 -0.12 -0.12 -0.03 -0.06 -0.09 -0.03 0.02 0.10 0.21 -0.02 0.08 0.03 -0.04 -0.04 -0.02 -0.09 -0.07 -0.23 -0.14 0.09 0.07 0.04 0.10 -0.03 -0.09 -0.23 -0.14 -0.01 -0.03 0.05 0.04 0.04 0.08 0.04 0.06 0.09 0.02 -0.06 0.10 0.09 0.11 -0.03 -0.07 -0.09 -0.07 0.22 0.11 0.05 -0.01 0.07 -0.00 -0.07 -0.04 -0.03 0.14 -0.03 0.00 0.14 0.04 0.09 0.00 -0.02 -0.02 0.01 0.01 0.01 -0.00 0.03 0.02 -0.05 0.10 -0.14 0.09 -0.23 -0.30 -0.06 -0.01 0.14 0.09 0.04 -0.00 -0.10 0.08 0.01 -0.14 0.12 0.05 -0.19 0.19 -0.21 0.16 0.13 -0.17 0.12 -0.06 -0.20 0.02 0.06 0.03 -0.04 0.01 -0.03 -0.04 0.05 0.06 -0.10 -0.06 0.08 -0.15 -0.05 0.04 0.13 0.09 0.03 -0.06 -0.01 -0.04 -0.04 -0.08 0.07 0.16 0.12 0.00 0.04 0.05 -0.06 -0.12 0.04 -0.05 -0.11 0.01 -0.05 -0.05 0.09 -0.10 -0.21 -0.06 0.06 0.14 -0.15 -0.10 0.31 -0.04 0.00 0.04 -0.05 0.05 0.12 -0.13 -0.05 0.21 -0.11 -0.07 0.21 0.01 -0.03 -0.03 -0.01 -0.01 0.02 0.01 -0.02 0.03 0.07 0.01 -0.12 -0.03 0.04 -0.01 0.15 -0.12 -0.02 0.08 -0.12 -0.19 0.10 0.01 -0.18 0.12 -0.00 -0.17 0.22 0.06 -0.41 -0.09 0.07 -0.05 -0.01 0.04 -0.00 0.00 0.07 0.03 0.01 0.01 -0.02 0.14 0.16 -0.02 -0.11 -0.24 -0.17 0.29 -0.10 0.08 0.20 0.02 -0.18 -0.03 -0.07 -0.02 0.05 0.03 0.01 -0.00 -0.03 0.01 -0.02 0.11 -0.00 0.07 -0.09 0.08 -0.07 -0.18 0.06 -0.05 0.04 -0.04 0.03 -0.14 0.09 -0.10 -0.06 -0.02 -0.12 0.12 0.13 0.01 0.01 -0.00 -0.12 -0.03 -0.04 -0.14 0.09 0.11 -0.08 0.11 0.14 -0.13 -0.03 -0.03 -0.05 0.14 0.04 -0.08 0.13 0.01 -0.01 0.16 -0.08 0.05 -0.06 0.05 0.01 0.12 -0.02 -0.19 0.00 -0.06 0.00 0.17 -0.06 -0.02 0.16 -0.10 0.10 0.20 -0.27 0.08 -0.09 0.08 0.09 -0.09 0.07 -0.04 -0.09 0.02 0.04 -0.04 0.01 -0.10 -0.14 0.06 -0.07 -0.14 -0.09 0.02 0.01 -0.01 -0.15 -0.13 -0.15 0.05 -0.16 -0.02 -0.15 -0.03 -0.04 0.05 0.02 -0.08 0.20 0.10 0.10 -0.00 0.09 0.07 0.04 0.12 0.07 0.07 -0.00 0.07 0.00 0.11 0.09 0.11 0.01 -0.04 -0.03 0.03 0.06 -0.02 0.02 -0.04 0.15 -0.04 -0.03 -0.08 0.05 0.05 -0.03 -0.00 0.07 0.13 0.03 0.05 -0.02 0.08 0.03 -0.01 0.02 0.02 0.00 0.06 -0.05 -0.17 0.11 -0.13 0.38 0.25 0.05 0.13 0.05 0.15 -0.00 0.09 -0.03 0.02 0.01 -0.03 0.03 0.07 -0.17 -0.21 0.16 -0.17 -0.23 0.15 -0.17 -0.02 0.16 -0.09 0.01 0.04 -0.05 0.02 0.13 -0.01 0.02 -0.03 0.00 -0.16 0.05 -0.08 -0.07 0.05 0.04 0.03 -0.05 -0.08 0.13 -0.01 0.06 0.00 -0.07 -0.06 0.29 0.11 0.05 -0.10 0.03 0.09 -0.10 0.04 0.09 -0.10 0.00 0.02 -0.09 0.06 0.10 -0.04 -0.04 -0.08 0.03 -0.02 0.01 0.01 -0.06 0.02 -0.06 -0.04 -0.15 0.00 0.01 0.02 -0.01 -0.09 0.02 -0.11 -0.04 -0.03 0.02 -0.00 0.02 0.04 -0.08 0.02 0.03 -0.05 -0.03 0.17 -0.09 0.10 0.56 0.26 -0.03 -0.15 0.00 0.06 0.00 0.02 -0.00 0.05 -0.09 0.01 0.01 -0.06 -0.09 0.20 -0.11 0.13 0.19 -0.12 0.12 0.07 -0.12 0.08 -0.04 0.06 -0.09 0.05 0.02 0.15 0.06 0.05 0.04 -0.05 -0.01 -0.04 0.06 0.14 0.10 -0.16 -0.00 -0.04 -0.07 0.01 -0.19 0.03 0.01 0.03 0.01 0.03 -0.10 0.13 -0.09 0.10 0.00 -0.14 0.15 -0.04 0.19 0.24 0.08 -0.12 0.12 0.01 -0.08 0.01 0.00 -0.00 -0.01 -0.05 0.16 0.09 0.10 -0.17 -0.19 0.03 -0.03 0.03 -0.02 -0.04 -0.00 0.10 -0.08 -0.23 0.02 -0.05 0.01 -0.00 -0.04 0.00 0.04 -0.06 -0.01 -0.18 0.05 -0.10 0.04 -0.01 -0.13 0.09 -0.11 -0.43 0.01 -0.03 -0.00 0.01 -0.01 0.01 0.06 -0.05 -0.04 -0.22 0.11 -0.17 -0.11 -0.02 -0.06 -0.19 0.11 0.01 0.04 -0.06 0.07 -0.11 0.06 0.06 -0.05 -0.03 -0.03 0.06 0.01 0.04 -0.03 -0.11 -0.06 0.12 0.03 0.05 0.14 -0.11 -0.07 -0.05 0.04 0.06 -0.05 -0.05 0.05 -0.07 0.04 -0.15 -0.01 0.12 -0.10 -0.14 0.06 0.26 -0.04 0.07 -0.14 -0.01 0.07 -0.00 -0.01 -0.00 0.01 -0.07 0.01 0.20 0.06 -0.03 -0.18 -0.03 0.02 -0.02 0.02 0.04 0.00 0.10 -0.14 -0.24 -0.02 0.03 -0.01 -0.01 0.04 -0.00 -0.03 0.05 0.01 0.14 -0.04 0.07 -0.14 -0.06 0.10 0.26 -0.29 -0.46 -0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.04 0.05 0.04 0.06 0.02 -0.00 0.20 -0.12 0.11 0.08 0.01 0.17 -0.07 0.09 0.07 0.11 -0.09 0.08 0.02 -0.06 0.04 -0.08 0.02 -0.01 0.02 0.07 -0.15 0.16 -0.13 -0.13 0.02 0.13 -0.07 -0.05 -0.02 0.03 -0.05 0.01 0.25 -0.04 -0.08 -0.07 -0.03 -0.06 -0.09 0.03 0.08 -0.01 -0.05 -0.03 -0.05 -0.05 -0.05 0.04 -0.03 0.02 0.13 -0.01 0.10 -0.02 -0.01 -0.08 0.12 0.08 0.07 -0.06 0.05 -0.03 -0.07 0.01 0.01 -0.04 0.06 0.07 -0.09 0.07 -0.04 -0.11 -0.11 -0.06 0.14 -0.01 -0.02 0.00 0.31 0.22 0.15 -0.05 0.01 -0.21 -0.02 0.12 -0.09 0.06 -0.06 -0.12 -0.31 -0.13 0.39 0.04 -0.06 0.05 0.06 -0.07 0.06 -0.16 -0.06 -0.02 -0.01 -0.15 -0.08 0.15 -0.21 0.17 -0.10 -0.01 -0.07 0.08 0.07 0.04 0.09 -0.07 0.21 0.01 0.25 0.01 0.07 0.24 -0.08 -0.08 -0.02 -0.05 0.12 -0.07 -0.05 -0.20 0.02 -0.02 -0.17 0.07 -0.03 0.11 0.12 -0.02 -0.17 0.04 -0.05 -0.09 -0.08 -0.02 0.06 -0.08 -0.04 0.02 0.15 -0.09 0.08 -0.21 0.07 -0.09 -0.02 -0.02 0.06 0.02 0.08 0.04 0.04 0.03 -0.07 0.00 0.01 0.02 0.02 0.07 -0.00 0.10 -0.06 0.03 -0.04 0.03 0.17 -0.05 -0.08 -0.15 0.17 0.00 -0.01 -0.06 0.03 0.01 -0.08 0.04 0.05 0.11 -0.17 0.15 -0.13 0.13 0.14 -0.13 0.11 -0.24 -0.13 -0.04 -0.01 -0.02 -0.07 -0.04 0.06 -0.04 0.05 -0.17 0.01 0.06 0.29 0.10 0.01 0.02 0.09 -0.05 0.04 -0.04 -0.02 -0.05 0.02 0.03 -0.01 0.01 0.00 -0.11 0.03 0.04 -0.00 0.03 0.04 -0.01 0.05 -0.02 -0.02 0.00 0.03 -0.01 0.03 0.04 0.01 0.00 0.11 -0.06 0.14 0.00 -0.03 0.01 0.00 0.05 -0.04 0.07 0.01 0.00 0.20 0.07 0.08 -0.00 0.01 0.00 -0.16 -0.01 -0.17 -0.05 -0.07 -0.12 -0.28 -0.03 -0.05 -0.02 0.01 -0.01 0.11 -0.16 -0.04 0.04 -0.00 0.06 -0.28 0.12 -0.22 -0.08 -0.41 -0.21 -0.37 -0.06 0.08 -0.04 0.03 -0.03 -0.05 0.03 -0.03 0.05 0.03 0.00 0.02 0.01 0.08 0.04 -0.06 0.04 0.22 -0.09 0.08 -0.05 0.06 -0.04 0.01 -0.03 -0.10 0.03 -0.04 0.07 0.02 0.05 -0.02 -0.03 0.01 -0.01 -0.02 0.13 -0.11 -0.04 0.01 -0.03 -0.05 0.01 -0.05 0.02 0.02 0.00 -0.03 0.02 -0.03 -0.04 -0.01 -0.01 0.08 0.15 -0.08 -0.00 0.03 -0.01 -0.00 -0.05 0.04 0.12 0.02 0.15 -0.06 0.02 0.04 0.00 -0.02 -0.00 -0.10 -0.03 0.07 -0.21 -0.07 0.01 -0.02 -0.10 -0.21 0.02 -0.01 0.01 -0.50 -0.15 0.03 -0.03 -0.00 -0.05 -0.29 0.14 0.03 -0.22 -0.10 0.03 0.13 -0.05 -0.43 0.04 -0.03 0.03 0.05 -0.03 0.03 -0.04 -0.03 -0.00 -0.06 -0.03 -0.01 0.00 0.01 -0.06 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.04 -0.00 0.02 0.02 0.04 -0.04 -0.00 -0.01 -0.01 0.08 -0.12 -0.17 -0.01 -0.02 0.06 -0.06 0.02 0.11 0.08 -0.05 -0.07 -0.06 0.05 0.09 -0.03 0.01 0.05 0.04 0.01 0.04 0.04 0.01 -0.07 -0.00 -0.01 -0.00 -0.10 0.18 0.29 0.00 0.00 -0.02 0.00 -0.01 0.02 0.07 -0.02 -0.13 -0.04 -0.01 0.06 -0.02 -0.02 0.06 0.04 0.02 -0.08 -0.02 0.00 -0.01 0.31 0.25 -0.00 0.29 -0.26 -0.57 -0.07 -0.02 0.12 -0.04 -0.04 0.09 0.09 0.03 -0.19 -0.02 0.01 -0.02 -0.02 -0.00 -0.01 -0.01 0.01 0.00 0.11 0.10 0.02 0.04 -0.07 0.03 -0.07 0.02 -0.03 0.03 0.04 0.04 -0.11 0.04 -0.04 -0.07 -0.10 0.08 0.01 0.01 -0.01 0.04 0.01 -0.13 0.07 -0.01 -0.14 0.02 0.09 0.06 -0.07 -0.02 -0.06 0.01 0.02 0.06 0.03 0.04 0.02 -0.09 0.00 -0.02 -0.00 -0.07 0.05 0.01 0.00 -0.01 -0.11 -0.02 0.15 -0.05 -0.04 -0.01 0.06 -0.00 0.00 -0.04 -0.11 -0.04 0.02 -0.02 -0.07 0.07 -0.01 -0.02 -0.03 0.00 0.06 0.03 -0.00 0.01 -0.56 -0.52 -0.01 -0.03 -0.17 -0.29 0.09 -0.06 -0.11 0.07 -0.06 -0.04 -0.08 -0.02 0.15 0.03 -0.01 0.01 0.03 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.08 -0.08 -0.05 -0.06 0.00 0.11 -0.02 0.06 -0.02 -0.07 -0.02 0.06 -0.04 0.06 -0.03 0.08 -0.04 0.00 -0.07 0.03 0.05 0.17 -0.13 -0.05 0.04 0.05 0.12 0.20 0.01 -0.16 -0.04 -0.04 0.16 -0.05 0.11 0.03 -0.03 0.03 -0.16 0.08 -0.10 -0.09 0.06 0.07 0.07 -0.02 0.02 -0.05 -0.02 0.05 0.05 0.01 0.05 -0.10 0.05 -0.03 0.00 -0.16 0.05 0.05 0.01 -0.06 -0.07 0.08 -0.11 -0.05 -0.02 0.08 0.07 0.01 0.02 0.47 0.42 -0.07 -0.03 -0.16 -0.05 0.04 0.08 -0.15 -0.03 0.19 -0.16 -0.05 -0.02 0.21 0.02 0.04 -0.01 0.02 0.04 -0.01 0.13 0.04 0.03 -0.04 -0.07 -0.01 -0.02 0.02 -0.02 -0.01 -0.05 -0.01 -0.09 -0.05 -0.05 0.08 -0.05 0.02 -0.01 0.07 0.00 -0.00 -0.01 0.00 0.01 -0.02 -0.02 0.02 0.07 -0.10 -0.03 -0.00 0.02 0.02 0.00 0.01 -0.00 0.00 0.01 -0.03 -0.01 0.00 0.03 0.01 0.01 -0.01 0.06 0.10 -0.00 -0.01 -0.00 0.02 0.05 0.02 0.02 0.16 0.05 0.01 -0.11 0.01 0.04 0.03 -0.01 0.08 0.22 0.01 0.12 -0.08 -0.03 -0.03 -0.02 0.08 -0.00 0.00 -0.00 -0.58 -0.49 -0.00 0.09 -0.01 -0.02 0.03 0.31 -0.07 0.16 -0.06 -0.09 -0.23 -0.09 0.07 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.09 0.05 0.03 -0.04 -0.02 0.00 -0.12 -0.02 -0.07 -0.02 0.07 -0.02 0.02 0.08 -0.02 0.02 -0.03 -0.07 -0.01 -0.06 0.02 0.01 0.16 0.01 -0.10 -0.08 0.06 0.14 0.07 -0.08 -0.09 -0.06 -0.03 0.14 -0.04 0.04 0.03 -0.03 0.03 -0.11 0.05 -0.06 0.15 -0.02 -0.09 0.05 0.00 0.04 -0.02 -0.05 -0.04 -0.01 0.11 -0.09 0.13 -0.13 0.06 -0.02 -0.10 0.06 -0.07 0.11 0.16 0.13 -0.18 0.19 0.09 0.02 -0.15 0.03 0.01 0.01 -0.03 -0.07 0.04 -0.09 -0.04 0.10 -0.17 0.07 0.36 0.06 -0.32 0.25 -0.00 -0.01 -0.41 -0.01 0.04 -0.02 -0.00 0.04 -0.02 0.09 0.03 0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.03 0.00 -0.07 -0.05 -0.01 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 -0.04 -0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.18 -0.04 0.34 0.20 0.04 -0.34 -0.00 -0.00 0.00 0.03 0.05 -0.05 -0.02 -0.04 0.09 0.01 0.01 -0.02 -0.00 0.00 -0.00 0.10 0.11 -0.00 -0.00 -0.00 -0.00 0.25 0.12 -0.45 -0.26 -0.13 0.53 -0.02 -0.00 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.22 0.02 -0.11 0.07 -0.04 0.04 0.05 -0.06 0.03 -0.05 -0.05 -0.05 -0.12 -0.04 0.05 -0.09 -0.01 0.08 0.00 0.03 -0.01 0.00 -0.06 -0.00 -0.30 -0.14 0.04 -0.01 0.01 0.04 0.02 0.07 0.00 -0.11 0.02 -0.04 0.07 0.08 -0.04 0.02 -0.03 0.03 0.02 0.04 0.02 -0.02 -0.01 -0.02 -0.04 -0.06 0.01 0.06 0.15 -0.02 -0.01 -0.07 0.03 -0.08 -0.01 -0.03 0.00 0.19 0.08 0.04 -0.05 0.03 -0.01 0.04 -0.03 -0.01 -0.01 -0.00 0.46 0.49 -0.11 -0.12 0.01 -0.06 -0.13 0.25 0.16 0.06 -0.05 0.01 -0.13 -0.00 -0.13 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.05 -0.02 -0.01 -0.06 -0.05 0.00 0.10 -0.04 0.04 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.04 0.02 -0.00 0.03 -0.03 -0.02 -0.14 -0.01 0.12 0.04 0.11 0.07 0.01 -0.01 0.09 0.03 -0.18 0.14 0.13 -0.03 0.02 0.05 -0.16 -0.04 0.24 0.16 0.16 -0.17 -0.12 0.01 -0.00 -0.01 0.03 0.13 0.29 -0.23 -0.08 0.09 -0.01 -0.01 0.02 -0.02 0.00 0.01 -0.28 -0.06 -0.07 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.02 -0.07 0.00 -0.04 -0.03 -0.08 0.00 -0.46 0.01 -0.29 0.03 0.01 -0.06 0.01 0.03 -0.05 0.01 0.03 0.00 -0.17 0.07 -0.10 -0.11 0.07 -0.06 0.12 0.08 0.04 -0.07 -0.03 0.02 0.07 -0.01 0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.02 -0.00 0.02 0.02 -0.04 -0.06 -0.07 0.11 0.14 -0.02 0.01 0.03 0.01 0.05 -0.03 0.15 0.10 0.11 0.10 -0.03 -0.05 0.16 0.10 0.09 0.01 -0.23 -0.03 0.06 0.31 -0.01 -0.00 0.03 0.25 -0.15 -0.30 -0.09 -0.16 -0.14 0.02 -0.00 -0.03 0.01 0.01 -0.04 -0.21 -0.05 -0.08 -0.01 -0.02 0.01 -0.02 0.01 0.01 0.02 0.01 -0.03 -0.07 0.01 -0.03 -0.17 -0.17 0.09 -0.44 0.09 -0.10 -0.05 -0.03 0.09 -0.07 0.01 0.10 0.01 0.00 0.03 -0.08 0.05 -0.07 -0.17 0.07 -0.10 0.13 0.05 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.08 -0.04 0.04 -0.04 -0.10 -0.03 -0.01 0.02 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.10 -0.09 0.05 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.03 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.05 -0.09 0.14 -0.01 0.02 0.04 0.00 0.01 0.01 0.08 0.02 -0.11 0.03 0.03 -0.14 0.01 -0.00 0.01 -0.08 0.03 0.03 -0.06 0.10 0.05 -0.00 0.21 -0.11 0.00 0.00 -0.00 -0.21 -0.44 0.08 0.02 -0.01 0.00 -0.25 -0.06 0.41 -0.27 0.02 0.42 -0.11 0.18 0.17 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 -0.03 0.03 0.09 -0.04 0.04 -0.04 -0.09 -0.04 -0.02 0.02 0.01 -0.02 -0.01 0.01 -0.01 0.06 0.05 -0.08 0.10 0.13 0.08 -0.10 -0.06 0.13 -0.08 -0.19 0.08 -0.12 -0.21 -0.14 0.02 0.11 -0.11 0.18 0.40 -0.05 0.08 0.09 0.09 -0.06 -0.11 0.05 -0.16 -0.31 0.04 0.01 -0.00 -0.03 -0.02 0.06 -0.03 -0.03 0.06 0.05 -0.02 -0.04 -0.05 0.05 -0.05 0.04 0.08 0.01 -0.11 0.20 0.06 0.03 -0.00 0.02 0.15 -0.05 -0.07 0.09 -0.02 0.05 0.13 0.04 -0.25 0.16 0.05 -0.24 -0.01 0.24 -0.13 0.08 -0.03 0.05 0.03 -0.03 0.01 -0.03 -0.04 -0.02 0.07 0.04 0.01 -0.11 0.20 -0.14 0.04 -0.02 0.02 -0.02 -0.04 -0.02 -0.04 0.02 -0.01 0.02 -0.02 0.05 -0.03 -0.02 0.00 0.04 -0.12 0.09 -0.02 -0.07 -0.04 -0.25 -0.20 -0.02 -0.06 0.00 -0.04 0.48 0.09 0.16 -0.15 0.02 -0.03 -0.04 -0.11 0.05 0.06 -0.02 -0.10 0.24 0.06 0.03 -0.09 -0.01 -0.03 -0.03 -0.01 0.05 -0.03 -0.02 0.06 -0.01 -0.09 0.03 -0.02 0.04 -0.03 0.03 0.03 -0.00 -0.07 0.09 0.05 -0.11 0.03 -0.06 0.13 0.10 -0.04 -0.19 0.01 -0.08 0.12 0.05 -0.23 0.15 0.03 -0.24 0.02 0.12 -0.14 -0.14 0.07 -0.10 -0.16 0.08 -0.09 0.03 0.07 -0.02 -0.06 0.03 0.05 0.02 -0.03 0.02 0.08 -0.04 0.03 -0.04 -0.08 -0.04 -0.00 0.05 -0.02 0.03 -0.02 -0.01 0.01 -0.02 -0.01 0.03 -0.01 -0.09 0.03 -0.11 -0.01 0.01 0.09 0.09 -0.01 0.03 0.08 -0.05 -0.03 -0.08 0.08 -0.10 -0.17 0.00 0.02 0.01 0.13 -0.05 -0.18 -0.07 0.04 0.11 0.02 -0.01 -0.02 -0.04 -0.03 0.08 -0.03 -0.04 0.09 -0.01 0.03 0.01 -0.07 0.04 -0.05 0.06 0.06 0.02 -0.13 0.21 0.09 0.02 -0.01 0.01 0.05 -0.06 0.01 0.00 0.02 0.02 0.24 0.04 -0.44 0.28 0.04 -0.43 0.07 0.27 -0.30 0.00 -0.00 0.00 0.02 -0.00 0.01 0.02 -0.00 0.02 0.01 -0.01 -0.02 -0.01 0.02 0.01 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.03 -0.00 -0.06 0.12 -0.15 -0.30 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.11 -0.12 -0.26 0.08 -0.09 -0.16 -0.07 0.10 0.19 -0.20 0.25 0.51 -0.02 0.00 0.02 -0.13 0.15 0.32 0.08 -0.11 -0.22 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.05 0.03 0.12 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.03 -0.01 -0.01 0.00 -0.01 0.03 0.02 -0.02 -0.08 0.07 0.20 -0.05 -0.01 0.09 -0.05 -0.00 0.08 -0.03 -0.04 0.08 -0.03 -0.00 -0.00 0.03 -0.01 0.02 -0.04 0.00 0.01 -0.03 -0.02 0.00 -0.05 0.06 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 0.01 -0.02 0.09 0.32 -0.12 0.02 -0.00 0.01 0.01 0.01 0.03 0.04 0.01 0.02 0.15 0.08 0.04 0.01 -0.17 0.09 0.09 0.05 -0.03 0.09 0.01 0.01 0.01 0.00 -0.01 -0.11 -0.02 -0.04 -0.07 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.10 -0.35 0.13 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.01 0.01 -0.09 0.02 -0.05 -0.07 -0.07 0.05 -0.04 -0.39 0.16 0.04 0.01 -0.08 0.03 0.02 -0.07 0.05 0.01 -0.08 0.11 -0.13 0.11 0.11 -0.14 0.10 -0.52 -0.10 -0.15 -0.02 0.00 0.02 -0.00 0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.05 -0.00 0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.03 0.00 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.03 0.10 -0.05 -0.03 0.11 -0.01 -0.01 0.00 0.03 0.01 -0.10 0.07 0.01 -0.07 0.02 0.04 -0.05 -0.00 0.00 -0.00 0.13 0.13 -0.07 -0.00 -0.01 0.00 -0.25 -0.10 0.45 -0.21 -0.12 0.43 -0.32 -0.07 0.52 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.04 0.01 -0.06 -0.00 0.00 -0.00 -0.04 0.01 -0.04 0.00 -0.00 -0.01 -0.01 0.01 0.03 -0.04 0.00 -0.07 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.05 -0.10 0.25 0.01 -0.02 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.00 -0.01 0.14 0.02 -0.14 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.02 0.09 -0.08 0.04 0.06 0.01 0.01 -0.00 0.08 0.06 0.01 -0.13 0.06 -0.10 0.04 -0.10 0.01 0.01 -0.00 0.00 -0.51 -0.52 0.38 0.01 0.01 0.00 -0.07 0.12 0.09 -0.15 0.21 0.01 0.08 -0.08 0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.01 0.05 -0.02 -0.07 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.03 -0.03 -0.02 0.02 -0.05 0.01 -0.04 0.02 -0.06 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.12 0.28 0.19 0.00 -0.02 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.01 0.03 0.02 -0.01 -0.00 -0.00 0.02 0.06 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.09 -0.01 0.05 -0.05 0.05 0.01 0.01 -0.00 -0.11 -0.18 -0.09 0.17 -0.04 0.07 -0.05 0.15 0.00 0.00 -0.00 0.00 -0.62 0.03 0.34 0.00 0.01 0.01 0.05 -0.34 -0.04 0.13 -0.24 0.08 -0.01 0.16 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.05 -0.03 -0.01 0.05 -0.00 0.00 0.00 -0.06 -0.02 0.11 0.05 0.02 -0.11 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.34 0.11 -0.59 -0.34 -0.11 0.60 -0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.02 0.03 0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.07 -0.15 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.33 0.40 0.83 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 -0.01 0.00 0.00 0.00 -0.00 -0.40 -0.05 -0.13 -0.12 0.08 -0.09 -0.00 -0.00 -0.01 -0.05 -0.13 0.05 0.20 0.04 0.06 0.15 0.05 0.04 0.06 0.01 0.01 0.08 0.03 0.01 -0.00 0.00 0.00 -0.20 0.10 -0.13 -0.04 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.08 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.48 0.02 0.18 0.01 0.01 -0.01 -0.29 0.03 -0.11 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.24 0.06 0.12 0.28 0.03 0.04 0.26 -0.04 0.12 -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 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.03 -0.02 0.06 -0.04 -0.01 0.06 0.06 0.02 -0.11 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.19 0.05 -0.35 0.20 0.07 -0.37 -0.36 -0.12 0.70 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.07 -0.01 -0.06 0.01 -0.02 0.01 -0.06 0.01 -0.03 -0.04 -0.04 -0.03 -0.04 0.10 -0.02 0.05 -0.03 0.10 0.00 0.03 -0.01 -0.03 0.12 -0.07 -0.04 0.02 0.03 -0.21 0.41 -0.29 0.29 -0.39 0.30 0.01 -0.03 0.02 -0.38 -0.19 -0.02 0.15 -0.05 0.09 0.08 0.04 0.05 0.05 -0.00 0.02 -0.00 0.04 -0.02 0.06 0.01 0.03 0.05 0.02 0.03 -0.06 -0.02 -0.02 -0.02 -0.06 -0.02 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.00 0.01 -0.00 -0.05 0.00 0.02 -0.05 -0.02 -0.01 -0.04 -0.05 -0.02 -0.03 -0.01 -0.01 0.15 0.06 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.01 -0.02 -0.02 -0.00 0.02 -0.00 0.00 -0.00 -0.19 0.02 -0.10 -0.13 -0.13 -0.09 0.01 -0.01 -0.01 0.01 -0.00 0.03 -0.00 -0.00 0.00 0.01 -0.02 0.01 -0.05 -0.01 -0.08 0.03 -0.06 0.04 -0.04 0.06 -0.04 -0.00 0.00 -0.00 0.05 0.02 0.00 -0.02 0.01 -0.01 0.26 0.13 0.19 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.21 0.04 0.11 0.17 0.08 0.10 0.01 -0.00 0.00 -0.04 -0.17 -0.06 -0.09 0.10 -0.05 0.02 0.02 0.04 0.00 -0.00 0.00 0.30 -0.03 -0.25 0.00 0.00 0.01 -0.16 -0.10 -0.03 -0.16 -0.04 0.00 0.55 0.21 0.17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 -0.02 -0.03 0.08 -0.20 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 0.03 -0.01 0.06 0.19 -0.05 0.10 -0.04 0.21 -0.12 -0.01 0.01 0.01 -0.21 -0.35 0.09 0.19 0.03 0.06 0.07 0.05 0.00 -0.01 -0.12 0.06 -0.02 0.42 -0.22 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.28 -0.14 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.18 -0.09 -0.03 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.16 -0.03 -0.05 -0.04 0.01 0.03 -0.34 -0.02 -0.12 0.04 -0.02 0.02 -0.01 -0.04 -0.01 -0.01 0.00 -0.01 -0.09 -0.01 -0.08 -0.12 0.03 -0.01 0.12 0.05 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 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 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 -0.14 -0.03 -0.08 0.13 0.06 0.08 0.04 -0.10 0.00 -0.00 -0.00 -0.00 0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.54 0.36 -0.25 0.19 0.59 0.22 0.04 -0.11 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.08 -0.26 -0.21 -0.01 0.03 -0.02 0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.13 0.56 -0.11 0.28 -0.10 0.45 -0.05 0.00 -0.02 0.07 -0.03 0.04 -0.02 0.07 0.07 0.10 -0.04 0.06 -0.06 0.15 -0.09 -0.04 0.00 -0.02 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.01 -0.05 0.03 -0.04 -0.01 -0.02 0.01 0.02 0.01 0.02 -0.01 0.02 -0.01 0.02 -0.00 0.00 0.01 0.01 0.01 -0.03 -0.00 0.04 0.01 0.01 -0.29 0.03 0.17 0.06 -0.04 0.04 -0.07 0.08 -0.02 0.02 0.11 0.02 -0.03 -0.05 -0.02 0.03 -0.00 0.02 0.03 -0.01 0.01 -0.02 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.12 0.04 -0.06 0.23 0.11 0.04 0.00 -0.00 -0.00 -0.10 -0.09 0.00 -0.11 -0.05 -0.02 -0.17 0.06 -0.09 -0.07 -0.00 -0.03 0.05 0.01 0.02 -0.00 0.00 -0.00 0.17 0.06 0.04 0.01 0.06 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.16 0.09 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 -0.03 0.02 0.00 -0.00 -0.00 0.54 -0.44 0.42 0.02 -0.02 0.01 0.00 0.02 0.01 -0.03 -0.01 -0.02 -0.17 0.08 -0.08 -0.02 0.10 -0.03 0.15 0.03 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.01 -0.03 -0.01 0.06 0.02 0.04 0.00 -0.00 -0.00 -0.03 0.04 0.03 0.01 -0.01 0.00 -0.36 0.37 -0.14 -0.06 -0.51 -0.13 0.53 0.19 0.33 -0.02 0.00 -0.00 0.02 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.05 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 -0.04 0.06 0.11 -0.00 0.00 0.00 0.02 -0.02 0.02 -0.01 0.01 -0.00 -0.00 -0.02 -0.00 0.02 0.01 0.01 0.66 0.02 0.07 -0.54 -0.17 -0.33 0.09 -0.13 -0.28 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 0.05 -0.01 -0.06 -0.02 -0.01 -0.00 0.00 0.00 0.02 0.02 -0.00 0.03 0.00 0.01 -0.00 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.03 0.04 -0.03 0.02 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.04 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.13 0.06 0.00 0.00 -0.00 0.00 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.21 0.20 -0.32 -0.34 0.28 -0.14 0.71 0.08 0.22 0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.06 0.01 -0.03 0.06 0.07 0.04 -0.01 0.03 0.00 0.02 -0.01 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 -0.20 0.04 0.01 -0.00 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.12 0.37 -0.02 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.19 0.04 0.11 -0.25 -0.08 -0.15 0.00 -0.00 0.00 -0.04 -0.12 -0.04 0.11 -0.12 0.04 -0.01 0.11 0.01 -0.00 -0.00 -0.00 0.18 -0.41 -0.08 -0.01 0.01 -0.01 0.17 -0.32 0.03 0.08 -0.47 -0.05 0.02 0.12 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.05 -0.02 0.02 0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.05 0.03 0.03 -0.01 0.00 -0.01 -0.00 -0.02 0.01 -0.12 0.13 -0.04 0.01 -0.14 -0.02 0.01 -0.00 0.01 -0.07 -0.01 -0.04 -0.05 -0.03 -0.03 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.05 -0.09 -0.07 -0.01 0.01 -0.01 0.29 -0.38 0.10 -0.01 0.43 0.07 0.57 0.19 0.35 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.02 0.01 0.01 0.06 -0.12 0.09 0.01 -0.01 0.01 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.02 0.00 -0.03 -0.13 0.12 -0.11 -0.08 -0.32 0.13 -0.00 0.00 -0.00 0.20 0.13 0.01 -0.06 0.17 -0.11 0.07 -0.10 0.08 -0.20 -0.25 0.06 0.02 0.06 -0.02 0.02 0.00 0.01 0.17 -0.02 0.08 0.00 0.36 -0.17 -0.03 0.04 -0.01 -0.00 -0.06 -0.01 -0.19 0.02 -0.08 -0.02 -0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.08 -0.03 0.04 0.02 -0.03 -0.02 0.16 -0.18 0.15 0.09 -0.12 0.03 -0.00 0.18 0.03 0.20 0.08 0.12 -0.13 0.13 -0.13 -0.15 0.14 -0.11 0.10 -0.02 0.05 -0.03 0.04 -0.04 0.01 -0.01 0.01 0.08 -0.03 0.04 -0.05 -0.08 -0.04 0.02 -0.06 0.02 0.04 -0.02 0.06 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.03 -0.07 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.01 0.01 0.00 0.02 0.03 -0.01 -0.01 0.01 -0.01 0.00 0.13 0.02 -0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.21 0.07 -0.10 0.03 0.29 0.06 -0.00 -0.00 -0.00 -0.10 0.02 -0.05 0.08 -0.00 0.04 0.09 -0.14 0.03 0.00 0.00 0.00 0.08 -0.23 -0.07 0.06 -0.03 0.04 0.28 -0.39 0.09 0.03 -0.61 -0.10 -0.06 -0.22 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.04 -0.00 0.04 -0.08 0.05 -0.02 0.01 -0.01 0.01 0.02 0.01 -0.01 0.04 -0.01 0.02 0.00 0.02 -0.01 -0.02 0.00 0.01 -0.27 0.13 0.00 0.01 -0.01 -0.04 0.09 -0.06 -0.05 -0.28 0.12 0.11 0.12 -0.02 0.23 0.36 -0.10 -0.06 0.13 -0.09 -0.00 -0.01 -0.00 -0.11 -0.01 -0.04 -0.15 0.14 -0.13 0.04 -0.01 0.02 -0.02 -0.05 -0.02 0.03 -0.02 0.02 0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.50 -0.27 0.33 -0.04 0.06 -0.02 -0.00 0.08 0.01 0.00 0.04 0.01 0.04 -0.02 0.02 0.04 -0.01 0.03 0.03 0.01 0.01 0.14 -0.21 0.20 -0.00 0.00 -0.00 0.03 -0.01 0.01 -0.03 -0.04 -0.02 -0.09 0.33 -0.08 -0.20 0.09 -0.32 0.00 -0.00 0.00 0.01 0.00 0.00 0.05 -0.10 -0.05 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.08 0.08 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.06 0.14 -0.01 0.07 0.09 0.05 0.01 -0.01 0.01 -0.02 -0.05 -0.02 0.05 0.06 0.03 -0.01 -0.09 -0.02 -0.00 -0.00 -0.00 -0.24 0.41 0.27 -0.05 0.02 -0.03 0.20 -0.29 0.07 0.01 -0.29 -0.03 0.10 -0.06 0.04 0.01 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.01 0.02 -0.00 -0.06 0.05 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.01 -0.03 -0.08 0.03 0.03 -0.24 0.13 -0.00 0.00 0.00 0.04 0.09 -0.03 0.11 0.06 0.01 -0.07 0.26 -0.16 -0.11 -0.15 0.04 -0.13 0.26 -0.18 0.00 -0.01 -0.00 -0.00 0.04 -0.02 0.16 -0.12 0.13 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.10 -0.25 0.16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 -0.00 -0.53 0.09 -0.26 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.06 -0.10 0.15 0.11 -0.15 0.04 -0.17 -0.01 -0.07 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 -0.01 0.04 -0.08 0.05 -0.10 0.00 -0.04 -0.00 -0.00 0.00 0.04 0.01 0.01 0.08 0.07 -0.01 0.02 0.07 -0.02 -0.04 -0.06 0.02 -0.04 -0.06 0.02 -0.00 -0.00 -0.00 -0.01 0.11 -0.06 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.02 -0.01 0.01 0.01 0.69 -0.41 0.47 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.12 -0.09 0.10 0.13 -0.10 0.09 -0.00 0.03 -0.01 -0.04 0.05 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.02 -0.07 0.02 0.05 -0.02 0.07 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.05 -0.08 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.29 -0.04 -0.17 0.00 -0.01 0.00 0.00 0.01 -0.00 0.04 0.32 0.09 0.21 -0.12 0.09 -0.00 0.00 -0.00 0.16 -0.21 0.05 0.06 0.28 0.08 -0.21 -0.11 -0.14 0.00 -0.00 0.00 -0.28 0.28 0.28 -0.03 0.02 -0.02 -0.03 -0.02 -0.02 -0.01 -0.35 -0.06 0.24 0.05 0.14 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.07 -0.10 0.07 -0.13 0.02 -0.06 0.00 -0.00 -0.00 0.18 -0.03 0.09 -0.23 -0.11 -0.04 0.01 0.10 -0.04 -0.17 0.11 -0.12 0.36 -0.05 0.16 0.00 0.00 0.00 -0.10 0.12 -0.10 0.14 0.17 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.21 0.07 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 -0.03 -0.01 0.03 0.01 -0.53 0.02 -0.22 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.18 -0.13 0.13 0.18 -0.12 0.14 0.13 0.07 0.02 -0.03 -0.03 -0.00 -0.03 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 0.01 -0.00 0.01 -0.05 -0.01 -0.01 -0.39 -0.04 -0.13 0.00 0.00 0.00 -0.09 0.01 -0.04 0.03 -0.07 0.05 -0.13 -0.03 -0.03 0.32 0.14 0.05 -0.10 -0.10 0.01 -0.01 0.01 -0.00 0.47 0.13 0.12 0.32 0.09 0.09 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.15 -0.12 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.03 0.05 -0.01 0.03 -0.06 -0.04 -0.19 -0.14 -0.01 -0.01 0.01 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.16 -0.02 0.10 -0.07 -0.13 -0.12 -0.29 -0.04 -0.10 -0.02 0.02 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.05 -0.07 -0.04 0.02 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.03 0.02 -0.01 0.01 -0.00 -0.01 0.00 0.05 -0.03 0.02 0.00 0.04 0.01 0.00 0.00 -0.00 -0.05 0.05 -0.02 -0.00 -0.07 -0.02 0.01 0.01 0.01 0.01 0.00 0.00 -0.45 0.70 0.46 0.01 -0.00 0.01 0.11 -0.11 0.05 0.02 0.15 0.04 0.10 0.04 0.06 -0.03 0.01 -0.01 -0.02 0.00 -0.02 -0.03 -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 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 0.08 -0.02 0.04 0.01 -0.02 -0.00 -0.14 0.07 -0.09 -0.06 0.04 -0.04 -0.00 -0.03 0.02 0.18 -0.12 0.13 0.01 -0.06 0.04 -0.00 0.00 0.00 -0.07 0.09 -0.07 0.05 0.08 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 0.00 -0.01 0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.08 -0.00 -0.03 -0.08 0.12 0.09 -0.14 0.03 -0.07 0.02 -0.01 0.01 0.01 0.04 0.01 0.02 0.01 0.01 0.48 -0.16 0.10 0.37 -0.03 0.33 0.48 0.17 0.13 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 -0.05 0.01 -0.02 0.02 -0.01 0.01 -0.00 0.01 -0.00 0.08 -0.05 0.06 0.07 -0.03 0.04 -0.05 -0.11 0.03 -0.12 0.11 -0.10 -0.12 0.01 -0.05 0.00 -0.00 0.00 0.09 0.08 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.08 -0.00 -0.03 0.03 -0.03 -0.03 -0.08 0.08 -0.07 -0.01 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.55 -0.14 0.07 0.40 0.05 0.35 0.45 0.18 0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.03 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.10 0.02 -0.16 0.64 -0.06 -0.42 0.16 0.46 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.03 -0.04 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.21 -0.42 0.53 -0.26 -0.29 -0.29 0.17 0.27 0.40 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.03 0.01 -0.02 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.07 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.16 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.17 -0.02 0.09 -0.06 0.13 -0.01 0.00 0.00 0.00 -0.08 0.16 -0.02 0.09 -0.03 0.04 -0.11 -0.10 -0.08 -0.00 0.00 -0.00 0.17 -0.25 -0.18 -0.00 0.00 -0.00 0.43 -0.33 0.18 0.12 0.02 0.07 0.50 0.11 0.30 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.03 0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.13 -0.18 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.15 0.06 -0.17 -0.10 -0.11 -0.00 -0.00 0.00 -0.12 -0.01 -0.07 -0.01 0.19 0.03 0.14 -0.05 0.07 0.00 -0.00 0.00 -0.14 0.26 0.11 -0.00 -0.00 0.00 0.11 -0.26 0.01 -0.10 -0.61 -0.17 -0.30 -0.24 -0.21 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 -0.08 0.06 0.12 -0.01 0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 0.07 0.01 0.02 -0.04 -0.11 0.04 -0.04 0.04 -0.03 -0.19 -0.15 -0.00 0.00 -0.00 0.00 -0.07 0.26 -0.15 0.05 0.15 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.04 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.01 0.03 0.00 -0.00 -0.00 -0.24 0.11 -0.15 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.16 -0.10 -0.33 0.07 -0.29 -0.48 -0.17 -0.10 -0.00 -0.00 -0.00 0.03 -0.04 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.14 0.03 -0.07 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.06 0.07 -0.01 -0.07 0.07 -0.06 0.04 -0.03 0.03 -0.03 -0.15 0.06 -0.00 0.00 -0.00 0.12 -0.06 0.08 -0.33 0.14 -0.20 0.00 0.00 0.00 0.00 -0.00 0.00 0.39 -0.10 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.44 0.41 -0.37 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.11 -0.03 0.01 0.08 0.00 0.07 0.07 0.04 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.29 -0.09 -0.19 0.00 0.00 -0.00 0.00 -0.00 0.00 0.14 0.15 0.11 0.23 0.00 0.13 -0.00 0.00 -0.00 -0.19 -0.00 -0.11 -0.15 -0.16 -0.11 0.31 0.12 0.19 0.00 0.00 0.00 0.16 -0.30 -0.15 0.00 -0.00 0.00 0.01 -0.23 -0.04 -0.13 0.26 -0.02 -0.38 -0.13 -0.23 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 -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 -0.01 -0.01 0.00 0.12 -0.26 0.02 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.06 0.40 0.04 -0.22 0.33 -0.06 -0.00 -0.00 0.00 0.19 -0.32 0.05 0.05 -0.35 -0.03 -0.06 0.15 -0.00 -0.00 -0.00 -0.00 -0.04 0.07 0.01 -0.00 -0.00 0.00 -0.30 0.15 -0.14 0.14 0.29 0.13 -0.06 0.17 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 0.04 -0.09 -0.12 0.02 0.00 -0.00 -0.00 -0.05 0.01 -0.03 -0.12 -0.04 -0.03 -0.10 -0.29 0.10 0.06 -0.07 0.06 0.34 0.38 -0.05 0.01 -0.01 0.00 0.19 0.42 -0.13 -0.30 -0.26 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.11 0.08 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.01 -0.01 0.01 0.00 -0.02 0.16 -0.08 -0.01 0.01 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.15 0.08 -0.04 -0.12 0.04 -0.12 -0.23 -0.08 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 0.49 0.41 0.39 0.06 -0.49 0.06 -0.39 0.21 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.04 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.55 0.44 -0.44 -0.08 0.54 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.09 0.04 -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 0.02 0.22 0.20 0.20 0.02 -0.24 -0.12 0.78 -0.42 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.02 0.01 -0.03 0.01 -0.01 0.02 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.20 -0.27 -0.16 0.33 -0.08 0.17 -0.28 0.79 -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 -0.05 -0.07 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.56 0.81 -0.17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 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 -0.03 -0.04 -0.03 -0.05 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 0.38 0.50 0.30 0.62 -0.14 0.31 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 0.02 -0.05 0.01 -0.02 -0.02 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.33 -0.43 -0.26 0.52 -0.11 0.26 0.18 -0.50 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 -0.03 0.02 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.42 -0.29 0.86 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 9 9 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 9 9 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 31.97207 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 359.03000 0.99975 -0.02112 0.00781 0.02112 0.99978 5.8E-4 -0.00782 -4.2E-4 0.99997 asymmetric 1 0.01837 0.00757 0.00642 0.38273 0.15775 0.13378 548336.3 28.24 32.33 56.05 102.25 114.99 142.74 148.56 179.14 224.96 259.07 285.49 292.55 316.61 336.77 357.17 367.27 398.42 421.82 454.63 526.21 546.62 568.45 603.46 606.98 698.76 702.56 726.97 731.00 791.02 796.88 811.13 815.19 829.21 858.09 886.47 994.74 1002.21 1022.38 1044.85 1046.62 1064.88 1100.88 1119.33 1142.48 1227.57 1269.00 1295.66 1339.75 1383.40 1427.05 1430.26 1440.19 1547.76 1551.81 1594.31 1682.95 1688.90 1689.45 1727.86 1766.68 1800.44 1803.90 1850.85 1855.22 1863.50 1874.90 1899.11 1908.93 1957.64 1995.58 2048.97 2079.05 2107.00 2130.28 2131.25 2155.77 2173.89 2226.52 2311.27 2339.99 2382.30 2388.26 4402.38 4526.41 4569.93 4595.33 4607.43 4614.55 4622.74 5056.97 0.208850 0.228986 0.229931 0.158301 -1659.340656 -1659.320520 -1659.319576 -1659.391206 143.691 75.993 150.757 0.000 0.000 0.000 0.889 2.981 43.528 0.889 2.981 34.941 141.914 70.031 72.287 1 0.593 1.986 6.672 2 0.593 1.985 6.403 3 0.594 1.981 5.312 4 0.598 1.968 4.123 5 0.600 1.963 3.893 6 0.604 1.950 3.470 7 0.605 1.947 3.392 8 0.610 1.928 3.029 9 0.620 1.896 2.593 10 0.629 1.867 2.328 11 0.637 1.842 2.148 12 0.639 1.835 2.103 13 0.647 1.811 1.959 14 0.654 1.789 1.848 15 0.662 1.766 1.743 16 0.666 1.754 1.694 17 0.678 1.716 1.553 18 0.688 1.686 1.456 19 0.703 1.643 1.331 20 0.739 1.543 1.098 21 0.750 1.513 1.039 22 0.762 1.481 0.981 23 0.782 1.428 0.894 24 0.784 1.423 0.886 25 0.842 1.282 0.695 26 0.844 1.276 0.688 27 0.861 1.238 0.645 28 0.863 1.232 0.638 29 0.905 1.140 0.545 30 0.909 1.131 0.536 31 0.920 1.110 0.516 32 0.922 1.104 0.511 33 0.933 1.082 0.492 34 0.954 1.039 0.456 35 0.976 0.998 0.423 0.153665e-72 -72.813426 -167.659109 0.178212e+24 23.250937 53.537261 0.595093e-88 -88.225415 -203.146525 1 0.105548e+02 1.023449 2.356578 2 0.921772e+01 0.964623 2.221128 3 0.531193e+01 0.725253 1.669956 4 0.290152e+01 0.462626 1.065236 5 0.257688e+01 0.411094 0.946578 6 0.206893e+01 0.315746 0.727032 7 0.198636e+01 0.298057 0.686302 8 0.163961e+01 0.214742 0.494461 9 0.129439e+01 0.112066 0.258042 10 0.111541e+01 0.047435 0.109223 11 0.100548e+01 0.002372 0.005461 12 0.979374e+00 -0.009051 -0.020841 13 0.898848e+00 -0.046314 -0.106642 14 0.839947e+00 -0.075748 -0.174417 15 0.786863e+00 -0.104101 -0.239701 16 0.762658e+00 -0.117670 -0.270945 17 0.695414e+00 -0.157756 -0.363247 18 0.651144e+00 -0.186323 -0.429024 19 0.596333e+00 -0.224511 -0.516957 20 0.499240e+00 -0.301691 -0.694669 21 0.475926e+00 -0.322460 -0.742492 22 0.452738e+00 -0.344153 -0.792442 23 0.418824e+00 -0.377969 -0.870305 24 0.415621e+00 -0.381302 -0.877980 25 0.342688e+00 -0.465102 -1.070936 26 0.340056e+00 -0.468450 -1.078645 27 0.323754e+00 -0.489785 -1.127771 28 0.321161e+00 -0.493277 -1.135812 29 0.285498e+00 -0.544397 -1.253520 30 0.282291e+00 -0.549304 -1.264818 31 0.274673e+00 -0.561183 -1.292173 32 0.272550e+00 -0.564553 -1.299932 33 0.265373e+00 -0.576143 -1.326619 34 0.251292e+00 -0.599821 -1.381138 35 0.238322e+00 -0.622837 -1.434134 0.690157e+08 7.838948 18.049844 1 0.110666e+02 1.044014 2.403932 2 0.973127e+01 0.988170 2.275344 3 0.583541e+01 0.766072 1.763945 4 0.344429e+01 0.537099 1.236717 5 0.312494e+01 0.494841 1.139414 6 0.262849e+01 0.419706 0.966410 7 0.254832e+01 0.406254 0.935434 8 0.221416e+01 0.345208 0.794872 9 0.188761e+01 0.275912 0.635310 10 0.172235e+01 0.236122 0.543690 11 0.162293e+01 0.210301 0.484236 12 0.159962e+01 0.204018 0.469769 13 0.152856e+01 0.184281 0.424323 14 0.147750e+01 0.169528 0.390353 15 0.143228e+01 0.156029 0.359270 16 0.141195e+01 0.149818 0.344970 17 0.135651e+01 0.132421 0.304912 18 0.132097e+01 0.120892 0.278365 19 0.127821e+01 0.106603 0.245462 20 0.120657e+01 0.081552 0.187781 21 0.119029e+01 0.075654 0.174200 22 0.117452e+01 0.069859 0.160856 23 0.115224e+01 0.061542 0.141706 24 0.115019e+01 0.060768 0.139923 25 0.110616e+01 0.043820 0.100898 26 0.110468e+01 0.043237 0.099556 27 0.109566e+01 0.039678 0.091361 28 0.109426e+01 0.039120 0.090078 29 0.107577e+01 0.031719 0.073035 30 0.107418e+01 0.031079 0.071562 31 0.107048e+01 0.029578 0.068106 32 0.106946e+01 0.029164 0.067153 33 0.106606e+01 0.027781 0.063969 34 0.105960e+01 0.025140 0.057888 35 0.105389e+01 0.022796 0.052491 0.100000e+01 0.000000 0.000000 0.267393e+09 8.427150 19.404230 0.965693e+07 6.984839 16.083186 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5764 7.7277 5.7655 11.6708 -106.7268 -148.8339 -144.1468 -17.5154 -5.1040 -2.9352 26.5090 -15.5980 -10.9110 -17.5154 -5.1040 -2.9352 152.7264 97.6885 23.1111 -1.1186 46.7985 47.4633 27.6609 -9.6521 26.5197 -2.9157 -5954.1920 -2440.5668 -979.4092 -395.6643 244.9952 -65.7350 8.5250 34.6180 -43.9423 -1347.9144 -1251.1977 -549.7859 -132.5090 -28.4197 -9.8606 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1659.5495067 8.044E-9 6.598E-6 0.2088503 0.2289864 -1659.3205203 -1659.3195761 -1659.3912055 21.3323822,-13.4069109,-7.9254713,-10.7484144,-2.0047985,3.8396726 C01 [X(C12H8F3N5O3S1)] -2.029494 -3.3515053 2.3940981 3.122889 0.0567241 -0.2209723 0.0673296 3.2132388 -0.090363 0.2383114 -0.3825847 2.5872811 -0.4015253 0.3605757 0.396311 0.3069996 -0.8920209 -0.6812916 0.3545461 -0.6887488 -0.8081035 -1.1002224 0.1440876 0.6694154 0.1970298 -0.3137451 -0.0921474 0.6308758 -0.0753626 -0.6821019 -0.5788947 -0.4664887 0.3179676 -0.507601 -1.0779939 0.4529465 0.3465023 0.4651545 -0.4355464 -0.927662 0.2108914 0.0581789 0.0457541 -1.8234142 -0.107639 -0.0119573 -0.307541 -0.7425871 -1.0398091 -0.1198069 0.3218877 -0.0408565 -0.7979427 -0.0555147 0.3075963 0.286805 -1.3553837 -1.2364727 0.3223473 0.7263882 0.7171764 -1.0631225 -0.85635 0.9955752 -0.6311278 -1.3481064 -0.7324325 0.2221539 0.5356854 -0.0128948 0.0366552 -0.0637517 0.5199478 -0.1729822 -0.346759 -1.1798821 0.0064998 -0.1256742 0.1819289 -0.9989979 0.0617893 -0.410099 0.0555475 -0.7161869 -0.5792149 -0.0035865 0.1592566 -0.182384 -0.5577878 -0.115947 0.0639737 -0.230769 -0.3724557 -1.1779599 -0.602323 0.0863581 -0.4505557 -0.9632653 -0.209105 0.2338022 -0.014933 -0.4863154 -0.6837326 -0.3621012 -0.0622339 0.4995398 -0.8691629 -0.6232827 0.4913927 -0.0523789 -0.7156376 0.3136272 0.0624943 -0.1457394 0.1925494 0.4780892 0.4280525 -0.1712876 0.5419155 0.2006574 1.1837005 0.4832734 -0.2767425 0.5304007 0.562398 -0.1667218 -0.2712854 -0.1573572 0.3622016 0.131889 -0.2744478 0.0686831 -0.3746017 0.4185013 0.0446274 -0.059812 0.1984667 -0.1463073 1.2836985 -0.1749937 -0.5580586 -0.839778 1.5564276 1.1751001 -1.0391825 0.7797647 1.5134521 -0.1154861 -0.6883359 -0.3200248 -0.6299277 0.6926827 0.8125927 -0.2390208 0.8192998 0.7733423 1.0845724 -0.0747888 -0.7314685 -0.2759261 0.5246162 0.0963357 -0.6570146 0.0652643 0.7109669 0.7247019 0.3312554 -0.3637986 0.5252806 1.2766264 -0.4528436 -0.4634536 -0.4693469 0.4761491 0.5199193 0.3876557 -0.0976515 -0.3669394 0.2774044 0.3880029 -0.5603862 -0.0837939 0.2961636 -0.3172417 0.0459282 0.0871836 0.2697283 -0.2156393 -0.1588713 0.0406904 -0.0074741 -0.2138964 -0.128625 0.0667116 -0.0696229 -0.1338478 -0.4272745 0.1577964 -0.0111563 -0.024608 -0.1398524 0.1142925 0.0236128 -0.2218283 0.0674331 0.1416244 -0.059565 -0.230063 -0.0609119 0.0346251 1.0086079 -0.143876 -0.5225362 0.0237909 0.3016801 -0.0208121 -0.4356063 0.0852597 0.6368911 0.2743917 0.1181926 -0.0115372 0.1816429 0.191657 0.1141377 0.0488417 0.1125345 0.3324478 0.1419247 -0.0581986 -0.0108832 -0.0076336 0.0544839 -0.0709772 0.0213155 -0.0364141 0.1469804 0.1259483 -0.0407947 0.0695544 -0.024872 0.0668721 0.0527307 0.0839715 0.035993 0.1425138 0.0810874 0.0031638 0.0915633 0.0147595 0.1216428 0.0117443 0.1015341 0.0115515 0.1346114 0.1194475 0.0578671 0.0339382 0.0613607 -0.0084635 -0.0130455 0.0422861 -0.0129485 0.1500875 -0.0152339 0.0923612 0.0458095 -0.0189896 -0.00849 0.1289228 0.0495645 0.0439307 0.0159808 -0.0730091 0.0321585 0.0360588 -0.0442753 0.1187259 0.0171098 -0.074888 -0.0184382 -0.0499865 0.0567062 -0.0182127 0.034532 0.0283788 -0.0160057 -0.1036603 0.0644854 -0.0737666 0.044874 311.2136041|14.6956671|301.2608889|-61.7686398|17.1789143|215.2208062 0.000003178 -0.000009313 0.000018758 0.000000722 0.000005406 -0.000011293 -0.000002343 -0.000005891 -0.000002323 0.000001941 -0.000000426 0.000005688 0.000005550 0.000001978 0.000009745 0.000005757 0.000007096 0.000011662 0.000006101 -0.000001244 0.000002593 -0.000001189 -0.000007601 -0.000004115 -0.000004958 0.000002899 -0.000003764 0.000013036 -0.000010790 -0.000008329 -0.000010636 0.000022096 0.000011734 0.000008206 0.000009049 -0.000006264 -0.000002559 -0.000009563 0.000001182 0.000006830 0.000016736 0.000006406 -0.000006909 0.000008414 0.000001750 -0.000000404 0.000000847 -0.000005689 -0.000008191 0.000004601 -0.000000806 0.000004260 -0.000009636 -0.000001117 0.000002661 -0.000006842 0.000006430 -0.000000369 0.000001827 -0.000010286 -0.000006148 -0.000001401 -0.000001644 0.000000422 0.000002753 -0.000002287 -0.000000364 -0.000004183 -0.000004853 -0.000009719 -0.000004296 0.000001546 0.000001636 -0.000006227 0.000009183 -0.000002780 0.000006214 -0.000009773 -0.000002179 -0.000005193 -0.000007394 -0.000000626 -0.000001270 0.000000302 -0.000002470 -0.000002347 -0.000006855 0.000000185 -0.000001984 -0.000002554 0.000001837 0.000001751 -0.000000248 -0.000000479 -0.000003460 0.000002614 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8992,2.0056,-.6486;-1.9597,-2.8367,-1.8411;.8921,-.8437,1.6502;4.2375,.9409,-1.1389;.5207,3.3217,-.1511;1.4528,1.8106,-1.9799;-3.9025,.8165,1.6246;-2.3085,.1296,.175;2.0103,1.3944,.4568;-1.5172,1.2252,.316;-.5985,-.2422,-1.1828;-4.1527,-1.2324,.5617;-.538,.9281,-.5183;-1.7428,-.7492,-.7331;2.5375,.0896,.2555;-3.5102,-.1307,.8013;-2.4594,-1.939,-.9753;1.9752,-1.0378,.8582;3.6515,-.1251,-.5574;-3.6371,-2.1386,-.3198;2.4748,-2.3135,.6849;4.1785,-1.3865,-.7738;3.582,-2.4785,-.1468;-5.1613,.6181,2.3236;1.7135,1.5978,1.4102;-4.2084,-3.0441,-.4862;1.9984,-3.1494,1.181;5.0419,-1.4979,-1.4174;3.9861,-3.4708,-.3056;-5.1018,-.2708,2.9523;-5.9763,.5259,1.6052;-5.2807,1.5126,2.93; Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C12H8F3N5O3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8992,2.0056,-.6486;-1.9597,-2.8367,-1.8411;.8921,-.8437,1.6502;4.2375,.9409,-1.1389;.5207,3.3217,-.1511;1.4528,1.8106,-1.9799;-3.9025,.8165,1.6246;-2.3085,.1296,.175;2.0103,1.3944,.4568;-1.5172,1.2252,.316;-.5985,-.2422,-1.1828;-4.1527,-1.2324,.5617;-.538,.9281,-.5183;-1.7428,-.7492,-.7331;2.5375,.0896,.2555;-3.5102,-.1307,.8013;-2.4594,-1.939,-.9753;1.9752,-1.0378,.8582;3.6515,-.1251,-.5574;-3.6371,-2.1386,-.3198;2.4748,-2.3135,.6849;4.1785,-1.3865,-.7738;3.582,-2.4785,-.1468;-5.1613,.6181,2.3236;1.7135,1.5978,1.4102;-4.2084,-3.0441,-.4862;1.9984,-3.1494,1.181;5.0419,-1.4979,-1.4174;3.9861,-3.4708,-.3056;-5.1018,-.2708,2.9523;-5.9763,.5259,1.6052;-5.2807,1.5126,2.93; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction florasulam CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 19 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 584 A 584 942 608 91 91 2357.1798145611 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 -0.0347361184 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.748342 0.000000 3.661025 4.928890 0.000000 3.538106 7.291686 4.706954 0.000000 1.456967 6.850867 4.553360 4.523056 0.000000 1.454957 5.767302 4.531812 3.036153 2.548845 0.000000 5.444017 5.397346 5.073961 8.597168 5.384582 6.531416 0.000000 3.806203 3.603481 3.656170 6.725675 4.277909 4.649381 2.261404 0.000000 1.682257 6.240551 2.772043 2.777042 2.510498 2.534053 6.054704 4.509108 0.000000 2.716337 4.620370 3.444598 5.942562 2.960857 3.799305 2.751169 1.358828 3.534431 0.000000 2.753362 3.002974 3.257180 4.978794 3.875319 3.009511 4.462981 2.214898 3.488949 2.289850 0.000000 6.121391 3.627180 5.175518 8.832370 6.564226 6.865956 2.321744 2.325007 6.700369 3.611938 4.081185 0.000000 1.800997 4.236111 3.144365 4.815673 2.642927 2.622654 3.990504 2.062274 2.768128 1.320294 1.347091 4.347449 0.000000 3.817850 2.373298 3.554110 6.227734 4.694039 4.280017 3.560101 1.384505 4.482973 2.247120 1.329883 2.778094 2.076242 0.000000 2.678141 5.760570 2.350229 2.357751 3.831293 3.022488 6.623900 4.846857 1.421615 4.211156 3.466004 6.826453 3.280346 4.472340 0.000000 5.109631 4.087573 4.539681 8.058435 5.392048 6.011190 1.314935 1.379823 5.737665 2.458823 3.525110 1.297693 3.419942 2.420810 6.076211 0.000000 5.191000 1.343561 4.396002 7.291649 6.102042 5.511220 4.053985 2.371679 5.756820 3.545009 2.526850 2.393542 3.481456 1.409902 5.531601 2.744109 0.000000 3.562389 5.099591 1.355774 3.608517 4.705248 4.054757 6.210748 4.492226 2.465435 4.196698 3.379706 6.138187 3.475047 4.054520 1.396594 5.560148 4.882522 0.000000 3.481875 6.362906 3.606152 1.348258 4.674082 3.256489 7.919003 6.010267 2.455818 5.413116 4.297367 7.961441 4.320058 5.433125 1.395709 7.289402 6.388070 2.376325 0.000000 6.153058 2.369629 5.105949 8.494852 6.865154 6.652709 3.547373 2.674783 6.706624 4.026544 3.684269 1.365332 4.364406 2.385287 6.589461 2.303143 1.362522 5.839255 7.565302 0.000000 4.787039 5.130287 2.365843 4.126047 6.022696 5.015382 7.165934 5.395322 3.743921 5.347443 4.150182 6.716293 4.586197 4.716620 2.442005 6.371676 5.219457 1.380965 2.777963 6.196397 0.000000 4.719712 6.396876 4.119539 2.356569 5.994459 4.370974 8.712491 6.729040 3.734794 6.359988 4.929132 8.438973 5.260034 5.955624 2.435403 7.948132 6.663843 2.763915 1.384050 7.864763 2.426837 0.000000 5.249447 5.806038 3.624551 3.620245 6.558477 5.127412 8.367372 6.450143 4.223072 6.319321 4.852960 7.866446 5.358898 5.629227 2.801461 7.530590 6.121741 2.380618 2.389977 7.229149 1.394544 1.393351 0.000000 6.891194 6.287364 6.263689 10.021475 6.761570 7.980496 1.453482 3.604671 7.451184 4.204568 5.818399 2.747029 5.435751 4.785315 7.989211 2.367411 4.972141 7.471231 9.301509 4.112257 8.342089 10.042095 9.598828 0.000000 2.251236 6.612787 2.587195 3.646942 2.613799 3.406793 5.674110 4.456262 1.019112 3.431276 3.931229 6.568315 3.039277 4.695558 2.070539 5.535805 5.967624 2.705566 3.255176 6.751472 4.050269 4.444368 4.746841 7.004032 0.000000 7.184221 2.633433 5.951498 9.361524 7.937249 7.605765 4.410636 3.757515 7.698205 5.110066 4.622432 2.093693 5.408399 3.377384 7.475072 3.260831 2.125891 6.638440 8.384681 1.083530 6.824232 8.553901 7.818235 4.713348 7.759668 0.000000 5.579416 4.989810 2.600034 5.208247 6.769998 5.906838 7.123626 5.505796 4.601230 5.678473 4.558884 6.472634 5.093854 4.839619 3.411508 6.292927 5.097702 2.136236 3.860217 5.918860 1.082504 3.417875 2.172784 8.170747 4.761311 6.427652 0.000000 5.479713 7.141036 5.201790 2.583059 6.728463 4.913647 9.726850 7.694977 4.590013 7.310358 5.783227 9.408921 6.150518 6.860071 3.404510 8.940280 7.527180 3.846323 2.134755 8.771488 3.416795 1.082624 2.169615 11.071452 5.353240 9.424661 4.329192 0.000000 6.295821 6.173576 4.505498 4.496681 7.626920 6.092102 9.183503 7.267475 5.306153 7.261207 5.675557 8.485475 6.313723 6.356925 3.884545 8.281011 6.658753 3.364122 3.371765 7.738721 2.145755 2.144855 1.083088 10.358910 5.813765 8.207547 2.502873 2.498577 0.000000 7.359346 6.279636 6.160367 10.267799 7.358627 8.462931 2.093662 3.959329 7.718997 4.694380 6.113849 2.746042 5.857522 5.009410 8.109309 2.679550 5.019133 7.420076 9.431826 4.042438 8.168182 10.062398 9.480872 1.090378 7.233066 4.507080 7.863634 11.112772 10.170746 0.000000 7.385201 6.270309 7.003718 10.584092 7.287813 8.348322 2.094130 3.956636 8.115379 4.694069 6.105981 2.739685 5.851988 5.001581 8.631109 2.675670 5.010321 8.138134 9.889124 4.034493 8.962724 10.603572 10.171369 1.090330 7.766549 4.499419 8.791086 11.603065 10.902920 1.792793 0.000000 7.158241 7.260072 6.730031 10.367177 6.813419 8.338813 2.021905 4.282135 7.700009 4.591237 6.474319 3.796872 5.892843 5.572309 8.384610 3.219755 5.926604 7.965251 9.727708 5.156936 8.934648 10.564025 10.195251 1.087190 7.157892 5.795194 8.819206 11.598190 11.008034 1.792417 1.792326 0.000000 C12H8F3N5O3S 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2045,-1.942,-.5658;1.7205,2.8363,-1.8527;-.6558,.7051,1.903;-4.5063,-.6787,-.4239;-.8333,-3.3114,-.2345;-1.95,-1.6115,-1.7707;3.962,-1.1798,.9718;2.2028,-.2991,-.1433;-2.0856,-1.3701,.7482;1.3782,-1.3625,.0448;.3245,.2661,-1.172;4.1653,.9348,.035;.2987,-.9504,-.594;1.5548,.6779,-.8798;-2.5567,-.0289,.7319;3.5026,-.1501,.2953;2.2955,1.8472,-1.1483;-1.8373,1.0163,1.3153;-3.7707,.306,.1302;3.5726,1.9344,-.6816;-2.2787,2.3249,1.3199;-4.2467,1.6052,.0958;-3.4919,2.6115,.6949;5.3259,-1.1013,1.468;-1.6537,-1.6654,1.6228;4.1647,2.8215,-.8726;-1.6788,3.0929,1.7911;-5.1931,1.8111,-.3879;-3.8544,3.632,.6774;5.4221,-.2652,2.1613;6.0201,-.9903,.6346;5.4851,-2.0473,1.9796; 0.3827329 0.1577495 0.1337809 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= 584 RedAO= T EigKep= 1.21D-06 NBF= 584 NBsUse= 583 1.00D-06 EigRej= 9.63D-07 NBFU= 583 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= 602 602 602 602 602 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1659.54950670150 -1659.54950670156 -0.000000000061 -1659.54950670158 -0.000000000016 -1659.54950670 3 1.654576993855e+03 -8.619427004003e+03 2.948149805267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414827099 LenY= 1414456827 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. PT1189.800S Sat Sep 7 00:44:19 2024 -89.10100 -24.72211 -24.71523 -24.70844 -19.20019 -19.15161 -19.15065 -14.45783 -14.38734 -14.38013 -14.35164 -14.34902 -10.34763 -10.29526 -10.29449 -10.28875 -10.28557 -10.28446 -10.24780 -10.24672 -10.23200 -10.20197 -10.19548 -10.19415 -8.16206 -6.12469 -6.12442 -6.12349 -1.26206 -1.25389 -1.24889 -1.16048 -1.15213 -1.11464 -1.04772 -0.99750 -0.97149 -0.95309 -0.89268 -0.88329 -0.82144 -0.78201 -0.77559 -0.75728 -0.73294 -0.70716 -0.66958 -0.65746 -0.65457 -0.63202 -0.61364 -0.58906 -0.58148 -0.56995 -0.56094 -0.55850 -0.54942 -0.54500 -0.53909 -0.52408 -0.51163 -0.49992 -0.49674 -0.49061 -0.48793 -0.48177 -0.48026 -0.47558 -0.45916 -0.45189 -0.43646 -0.42244 -0.41176 -0.40762 -0.39220 -0.38807 -0.38421 -0.37873 -0.37766 -0.37261 -0.36168 -0.35604 -0.34810 -0.34538 -0.33791 -0.33057 -0.32112 -0.31501 -0.27203 -0.26905 -0.25929 -0.06813 -0.06394 -0.04287 -0.02546 -0.00843 -0.00466 0.00641 0.01143 0.01818 0.02397 0.02518 0.03158 0.03464 0.04153 0.04303 0.04518 0.04892 0.05787 0.06012 0.06213 0.06280 0.07003 0.07368 0.07564 0.07815 0.08438 0.08516 0.08991 0.09543 0.09875 0.10465 0.10558 0.10641 0.11234 0.11387 0.11687 0.11895 0.12368 0.12915 0.13390 0.13551 0.13710 0.14143 0.14325 0.14623 0.14856 0.15344 0.15583 0.16033 0.16112 0.16424 0.16636 0.17365 0.17702 0.17905 0.18418 0.18886 0.19425 0.19493 0.19707 0.19862 0.20249 0.20428 0.21093 0.21140 0.21376 0.21960 0.22425 0.22579 0.22722 0.22964 0.23517 0.23725 0.23925 0.24227 0.24667 0.25029 0.25335 0.25460 0.25831 0.26072 0.26439 0.26681 0.26721 0.27268 0.27470 0.27573 0.28169 0.28485 0.28920 0.29488 0.29812 0.30631 0.31083 0.31220 0.31546 0.31750 0.32348 0.32418 0.32724 0.33375 0.34037 0.34532 0.34605 0.35087 0.35641 0.35826 0.36289 0.36642 0.36840 0.37139 0.37572 0.38438 0.38611 0.39080 0.39552 0.39799 0.40643 0.41215 0.41410 0.42028 0.42148 0.42885 0.43807 0.45195 0.45349 0.45595 0.46408 0.47341 0.48358 0.48906 0.49216 0.49539 0.50404 0.50610 0.52334 0.52690 0.53040 0.54307 0.54753 0.55241 0.55562 0.56126 0.57055 0.57764 0.58143 0.59307 0.59448 0.60050 0.60548 0.61384 0.62451 0.62812 0.64077 0.65391 0.65711 0.66477 0.66883 0.67787 0.68521 0.69302 0.70205 0.70776 0.71051 0.71623 0.72152 0.73031 0.73391 0.75464 0.76545 0.77747 0.78284 0.78677 0.80235 0.81183 0.82095 0.82788 0.83019 0.84248 0.84270 0.85308 0.86153 0.86348 0.87095 0.88030 0.88440 0.89832 0.90067 0.91130 0.91364 0.91596 0.92079 0.92552 0.93420 0.94163 0.94971 0.96750 0.96854 0.97285 0.98431 0.99542 0.99834 1.00611 1.00848 1.01565 1.02268 1.02575 1.02940 1.03904 1.04463 1.04990 1.07025 1.07350 1.08094 1.09534 1.09938 1.11743 1.12152 1.12899 1.13529 1.14829 1.15225 1.16513 1.17841 1.18245 1.19823 1.21059 1.21841 1.22433 1.23197 1.24700 1.25450 1.26713 1.28855 1.29355 1.31231 1.31738 1.32599 1.34315 1.34940 1.36430 1.37679 1.39070 1.42238 1.43517 1.43571 1.43741 1.44372 1.45513 1.46301 1.47659 1.47909 1.48425 1.49482 1.50951 1.52282 1.53798 1.53885 1.54366 1.55287 1.56246 1.56746 1.58445 1.58823 1.59113 1.60470 1.61164 1.63592 1.64277 1.64762 1.65151 1.66281 1.67243 1.68371 1.69460 1.70483 1.70912 1.71513 1.72547 1.75125 1.78388 1.78838 1.80605 1.80841 1.81840 1.82334 1.83138 1.84391 1.85722 1.85911 1.87864 1.88315 1.89446 1.90087 1.90775 1.91208 1.92872 1.94228 1.95805 1.96618 1.97235 1.98920 1.99411 2.00867 2.01077 2.02737 2.04257 2.06102 2.07073 2.10368 2.10862 2.13129 2.14135 2.15378 2.16584 2.18848 2.19618 2.20522 2.21945 2.26493 2.27462 2.28163 2.29655 2.29931 2.30052 2.36318 2.38113 2.38862 2.42897 2.43738 2.44417 2.44847 2.45430 2.48125 2.49542 2.51206 2.51894 2.52692 2.57803 2.60597 2.62295 2.63197 2.63726 2.64920 2.67303 2.67806 2.68416 2.69824 2.70916 2.72432 2.72859 2.73560 2.74149 2.75847 2.77028 2.77697 2.78628 2.79352 2.80280 2.80991 2.81636 2.82234 2.82633 2.83935 2.84293 2.85438 2.85925 2.88132 2.89955 2.90215 2.91068 2.93034 2.95809 2.97174 2.98242 2.98738 2.99569 3.00830 3.01385 3.05588 3.07872 3.08494 3.10257 3.12329 3.14389 3.14957 3.20335 3.21393 3.22520 3.24775 3.27028 3.32610 3.33537 3.35475 3.37664 3.42769 3.43656 3.51252 3.52431 3.55159 3.59335 3.62491 3.64237 3.64538 3.68427 3.70421 3.74013 3.76241 3.77214 3.77503 3.78203 3.79949 3.81107 3.82404 3.85154 3.87935 3.90266 3.95094 3.95978 3.96912 3.97913 3.98522 3.99262 3.99603 4.01264 4.02779 4.05286 4.09435 4.10377 4.11629 4.12409 4.12894 4.22569 4.30991 4.39529 4.43525 4.65175 4.72174 4.78498 4.82154 4.87343 4.88624 4.92370 4.97688 4.99475 5.03272 5.06659 5.07570 5.09284 5.15678 5.29773 5.30472 5.38050 5.43328 5.80418 6.31405 6.33754 6.39092 6.44028 6.46363 6.48740 6.72419 6.74622 6.80213 8.20794 17.35704 17.43096 17.56845 23.51482 23.64636 23.82847 23.84413 23.87273 23.91199 23.94582 23.95077 24.02538 24.07223 24.08421 24.17083 35.44968 35.52530 35.55580 35.67055 35.69389 49.86641 49.91065 49.93385 66.78928 66.80086 66.80972 189.32327 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 1.073463 -0.212385 -0.086863 -0.161788 -0.169367 -0.245762 -0.157039 -0.201764 -0.584856 0.219024 0.061880 -0.168962 -0.850611 -0.037710 0.936075 0.222910 -0.076078 -0.443733 -0.506523 0.052220 -0.024252 0.090869 -0.246052 -0.172472 0.380113 0.199403 0.175873 0.177191 0.184114 0.188359 0.190144 0.194580 -0.00000 6.5764 7.7277 5.7655 11.6708 -106.7268 -148.8338 -144.1468 -17.5154 -5.1040 -2.9352 26.5090 -15.5980 -10.9110 -17.5154 -5.1040 -2.9352 152.7264 97.6885 23.1111 -1.1186 46.7985 47.4633 27.6609 -9.6521 26.5197 -2.9157 -5954.1921 -2440.5667 -979.4092 -395.6643 244.9952 -65.7350 8.5250 34.6180 -43.9423 -1347.9144 -1251.1977 -549.7859 -132.5090 -28.4197 -9.8606 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction florasulam CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1659.5495067 RMSD=8.793e-10 Dipole=-2.0294938,-3.3515045,2.3940983 Quadrupole=21.3323784,-13.4069061,-7.9254723,-10.7484191,-2.0047997,3.8396743 PG=C01 [X(C12H8F3N5O3S1)] 0 0.8991847133 2.0055902595 -0.6485858344 0 -1.9597467934 -2.8367016071 -1.8411288159 0 0.8920691397 -0.8437476775 1.6501805135 0 4.2374725901 0.940864533 -1.1388792369 0 0.5207338884 3.3216573481 -0.1510963345 0 1.4527803637 1.8105745277 -1.9799011318 0 -3.902504577 0.8165183526 1.6245633698 0 -2.3085458947 0.1295777372 0.1749572368 0 2.0103387886 1.394438478 0.4567737496 0 -1.5172283627 1.2251786304 0.3159825626 0 -0.5985210358 -0.2421964394 -1.1827509759 0 -4.1527396395 -1.2324237555 0.561683858 0 -0.5380341963 0.9280807263 -0.5183354683 0 -1.7428139901 -0.749165317 -0.7331243275 0 2.5374761986 0.0895963925 0.255518861 0 -3.5101644791 -0.1307409625 0.8012628886 0 -2.4593710123 -1.9390078662 -0.9752891016 0 1.9751946169 -1.0378484453 0.8581654963 0 3.6514924386 -0.1251237349 -0.5574185903 0 -3.6370752718 -2.1386079664 -0.3198213829 0 2.4748223009 -2.3135483004 0.684886852 0 4.1784702989 -1.386502636 -0.7737797297 0 3.5820037041 -2.4785345362 -0.1467865695 0 -5.1612932828 0.618122165 2.3236334738 0 1.713467421 1.5978312088 1.4102343633 0 -4.2083528169 -3.0441364711 -0.4862451044 0 1.9984016877 -3.1494165552 1.1810353164 0 5.0418568363 -1.4979041061 -1.4173848292 0 3.9861073236 -3.4707814272 -0.3056137749 0 -5.1017746444 -0.27075454 2.9523470155 0 -5.976276842 0.525873651 1.6052249705 0 -5.2807042503 1.5125692464 2.9300056666 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C12H8F3N5O3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8992,2.0056,-.6486;-1.9597,-2.8367,-1.8411;.8921,-.8437,1.6502;4.2375,.9409,-1.1389;.5207,3.3217,-.1511;1.4528,1.8106,-1.9799;-3.9025,.8165,1.6246;-2.3085,.1296,.175;2.0103,1.3944,.4568;-1.5172,1.2252,.316;-.5985,-.2422,-1.1828;-4.1527,-1.2324,.5617;-.538,.9281,-.5183;-1.7428,-.7492,-.7331;2.5375,.0896,.2555;-3.5102,-.1307,.8013;-2.4594,-1.939,-.9753;1.9752,-1.0378,.8582;3.6515,-.1251,-.5574;-3.6371,-2.1386,-.3198;2.4748,-2.3135,.6849;4.1785,-1.3865,-.7738;3.582,-2.4785,-.1468;-5.1613,.6181,2.3236;1.7135,1.5978,1.4102;-4.2084,-3.0441,-.4862;1.9984,-3.1494,1.181;5.0419,-1.4979,-1.4174;3.9861,-3.4708,-.3056;-5.1018,-.2708,2.9523;-5.9763,.5259,1.6052;-5.2807,1.5126,2.93; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum florasulam CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 19 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 608 A 584 A 584 942 608 91 91 2357.1798145611 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 -0.0347361184 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.748342 0.000000 3.661025 4.928890 0.000000 3.538106 7.291686 4.706954 0.000000 1.456967 6.850867 4.553360 4.523056 0.000000 1.454957 5.767302 4.531812 3.036153 2.548845 0.000000 5.444017 5.397346 5.073961 8.597168 5.384582 6.531416 0.000000 3.806203 3.603481 3.656170 6.725675 4.277909 4.649381 2.261404 0.000000 1.682257 6.240551 2.772043 2.777042 2.510498 2.534053 6.054704 4.509108 0.000000 2.716337 4.620370 3.444598 5.942562 2.960857 3.799305 2.751169 1.358828 3.534431 0.000000 2.753362 3.002974 3.257180 4.978794 3.875319 3.009511 4.462981 2.214898 3.488949 2.289850 0.000000 6.121391 3.627180 5.175518 8.832370 6.564226 6.865956 2.321744 2.325007 6.700369 3.611938 4.081185 0.000000 1.800997 4.236111 3.144365 4.815673 2.642927 2.622654 3.990504 2.062274 2.768128 1.320294 1.347091 4.347449 0.000000 3.817850 2.373298 3.554110 6.227734 4.694039 4.280017 3.560101 1.384505 4.482973 2.247120 1.329883 2.778094 2.076242 0.000000 2.678141 5.760570 2.350229 2.357751 3.831293 3.022488 6.623900 4.846857 1.421615 4.211156 3.466004 6.826453 3.280346 4.472340 0.000000 5.109631 4.087573 4.539681 8.058435 5.392048 6.011190 1.314935 1.379823 5.737665 2.458823 3.525110 1.297693 3.419942 2.420810 6.076211 0.000000 5.191000 1.343561 4.396002 7.291649 6.102042 5.511220 4.053985 2.371679 5.756820 3.545009 2.526850 2.393542 3.481456 1.409902 5.531601 2.744109 0.000000 3.562389 5.099591 1.355774 3.608517 4.705248 4.054757 6.210748 4.492226 2.465435 4.196698 3.379706 6.138187 3.475047 4.054520 1.396594 5.560148 4.882522 0.000000 3.481875 6.362906 3.606152 1.348258 4.674082 3.256489 7.919003 6.010267 2.455818 5.413116 4.297367 7.961441 4.320058 5.433125 1.395709 7.289402 6.388070 2.376325 0.000000 6.153058 2.369629 5.105949 8.494852 6.865154 6.652709 3.547373 2.674783 6.706624 4.026544 3.684269 1.365332 4.364406 2.385287 6.589461 2.303143 1.362522 5.839255 7.565302 0.000000 4.787039 5.130287 2.365843 4.126047 6.022696 5.015382 7.165934 5.395322 3.743921 5.347443 4.150182 6.716293 4.586197 4.716620 2.442005 6.371676 5.219457 1.380965 2.777963 6.196397 0.000000 4.719712 6.396876 4.119539 2.356569 5.994459 4.370974 8.712491 6.729040 3.734794 6.359988 4.929132 8.438973 5.260034 5.955624 2.435403 7.948132 6.663843 2.763915 1.384050 7.864763 2.426837 0.000000 5.249447 5.806038 3.624551 3.620245 6.558477 5.127412 8.367372 6.450143 4.223072 6.319321 4.852960 7.866446 5.358898 5.629227 2.801461 7.530590 6.121741 2.380618 2.389977 7.229149 1.394544 1.393351 0.000000 6.891194 6.287364 6.263689 10.021475 6.761570 7.980496 1.453482 3.604671 7.451184 4.204568 5.818399 2.747029 5.435751 4.785315 7.989211 2.367411 4.972141 7.471231 9.301509 4.112257 8.342089 10.042095 9.598828 0.000000 2.251236 6.612787 2.587195 3.646942 2.613799 3.406793 5.674110 4.456262 1.019112 3.431276 3.931229 6.568315 3.039277 4.695558 2.070539 5.535805 5.967624 2.705566 3.255176 6.751472 4.050269 4.444368 4.746841 7.004032 0.000000 7.184221 2.633433 5.951498 9.361524 7.937249 7.605765 4.410636 3.757515 7.698205 5.110066 4.622432 2.093693 5.408399 3.377384 7.475072 3.260831 2.125891 6.638440 8.384681 1.083530 6.824232 8.553901 7.818235 4.713348 7.759668 0.000000 5.579416 4.989810 2.600034 5.208247 6.769998 5.906838 7.123626 5.505796 4.601230 5.678473 4.558884 6.472634 5.093854 4.839619 3.411508 6.292927 5.097702 2.136236 3.860217 5.918860 1.082504 3.417875 2.172784 8.170747 4.761311 6.427652 0.000000 5.479713 7.141036 5.201790 2.583059 6.728463 4.913647 9.726850 7.694977 4.590013 7.310358 5.783227 9.408921 6.150518 6.860071 3.404510 8.940280 7.527180 3.846323 2.134755 8.771488 3.416795 1.082624 2.169615 11.071452 5.353240 9.424661 4.329192 0.000000 6.295821 6.173576 4.505498 4.496681 7.626920 6.092102 9.183503 7.267475 5.306153 7.261207 5.675557 8.485475 6.313723 6.356925 3.884545 8.281011 6.658753 3.364122 3.371765 7.738721 2.145755 2.144855 1.083088 10.358910 5.813765 8.207547 2.502873 2.498577 0.000000 7.359346 6.279636 6.160367 10.267799 7.358627 8.462931 2.093662 3.959329 7.718997 4.694380 6.113849 2.746042 5.857522 5.009410 8.109309 2.679550 5.019133 7.420076 9.431826 4.042438 8.168182 10.062398 9.480872 1.090378 7.233066 4.507080 7.863634 11.112772 10.170746 0.000000 7.385201 6.270309 7.003718 10.584092 7.287813 8.348322 2.094130 3.956636 8.115379 4.694069 6.105981 2.739685 5.851988 5.001581 8.631109 2.675670 5.010321 8.138134 9.889124 4.034493 8.962724 10.603572 10.171369 1.090330 7.766549 4.499419 8.791086 11.603065 10.902920 1.792793 0.000000 7.158241 7.260072 6.730031 10.367177 6.813419 8.338813 2.021905 4.282135 7.700009 4.591237 6.474319 3.796872 5.892843 5.572309 8.384610 3.219755 5.926604 7.965251 9.727708 5.156936 8.934648 10.564025 10.195251 1.087190 7.157892 5.795194 8.819206 11.598190 11.008034 1.792417 1.792326 0.000000 C12H8F3N5O3S 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2045,-1.942,-.5658;1.7205,2.8363,-1.8527;-.6558,.7051,1.903;-4.5063,-.6787,-.4239;-.8333,-3.3114,-.2345;-1.95,-1.6115,-1.7707;3.962,-1.1798,.9718;2.2028,-.2991,-.1433;-2.0856,-1.3701,.7482;1.3782,-1.3625,.0448;.3245,.2661,-1.172;4.1653,.9348,.035;.2987,-.9504,-.594;1.5548,.6779,-.8798;-2.5567,-.0289,.7319;3.5026,-.1501,.2953;2.2955,1.8472,-1.1483;-1.8373,1.0163,1.3153;-3.7707,.306,.1302;3.5726,1.9344,-.6816;-2.2787,2.3249,1.3199;-4.2467,1.6052,.0958;-3.4919,2.6115,.6949;5.3259,-1.1013,1.468;-1.6537,-1.6654,1.6228;4.1647,2.8215,-.8726;-1.6788,3.0929,1.7911;-5.1931,1.8111,-.3879;-3.8544,3.632,.6774;5.4221,-.2652,2.1613;6.0201,-.9903,.6346;5.4851,-2.0473,1.9796; 0.3827329 0.1577495 0.1337809 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= 584 RedAO= T EigKep= 1.21D-06 NBF= 584 NBsUse= 583 1.00D-06 EigRej= 9.63D-07 NBFU= 583 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= 602 602 602 602 602 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1659.54950670149 -1659.54950670151 -0.000000000018 -1659.54950670149 0.000000000025 -1659.54950670 3 1.654576993855e+03 -8.619427004003e+03 2.948149805267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414827099 LenY= 1414456827 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6186 268.44 0.0995 0.000 88 93 -0.12831 91 92 0.68147 -1659.37977485 2 Singlet-A 4.8384 256.25 0.2640 0.000 90 92 0.14828 91 93 0.66744 3 Singlet-A 4.8644 254.88 0.1049 0.000 89 92 -0.20319 89 95 0.12195 90 92 0.62853 90 93 0.11745 91 93 -0.13742 4 Singlet-A 4.9005 253.00 0.0408 0.000 89 92 0.66557 90 92 0.19764 5 Singlet-A 5.0653 244.77 0.0081 0.000 89 93 0.13517 89 95 0.10013 90 92 -0.15177 90 93 0.65806 90 94 0.10364 6 Singlet-A 5.1288 241.74 0.0145 0.000 89 93 0.67422 90 93 -0.15553 7 Singlet-A 5.2656 235.46 0.0073 0.000 89 94 0.10734 89 95 0.32155 90 92 -0.12420 90 93 -0.15421 90 94 0.51748 91 94 0.22171 8 Singlet-A 5.3898 230.04 0.0085 0.000 90 94 -0.19097 91 94 0.66108 9 Singlet-A 5.6872 218.01 0.1645 0.000 87 93 0.15064 88 92 -0.15955 88 93 -0.11664 89 94 0.60469 90 94 -0.12358 90 95 -0.17873 10 Singlet-A 5.7073 217.24 0.0066 0.000 87 92 -0.14932 87 93 0.66230 89 94 -0.14464 PT28500.600S Sat Sep 7 01:44:00 2024 -89.10100 -24.72211 -24.71523 -24.70844 -19.20019 -19.15161 -19.15065 -14.45783 -14.38734 -14.38013 -14.35164 -14.34902 -10.34763 -10.29526 -10.29449 -10.28875 -10.28557 -10.28446 -10.24780 -10.24672 -10.23200 -10.20197 -10.19548 -10.19415 -8.16206 -6.12469 -6.12442 -6.12349 -1.26206 -1.25389 -1.24889 -1.16048 -1.15213 -1.11464 -1.04772 -0.99750 -0.97149 -0.95309 -0.89268 -0.88329 -0.82144 -0.78201 -0.77559 -0.75728 -0.73294 -0.70716 -0.66958 -0.65746 -0.65457 -0.63202 -0.61364 -0.58906 -0.58148 -0.56995 -0.56094 -0.55850 -0.54942 -0.54500 -0.53909 -0.52408 -0.51163 -0.49992 -0.49674 -0.49061 -0.48793 -0.48177 -0.48026 -0.47558 -0.45916 -0.45189 -0.43646 -0.42244 -0.41176 -0.40762 -0.39220 -0.38807 -0.38421 -0.37873 -0.37766 -0.37261 -0.36168 -0.35604 -0.34810 -0.34538 -0.33791 -0.33057 -0.32112 -0.31501 -0.27203 -0.26905 -0.25929 -0.06813 -0.06394 -0.04287 -0.02546 -0.00843 -0.00466 0.00641 0.01143 0.01818 0.02397 0.02518 0.03158 0.03464 0.04153 0.04303 0.04518 0.04892 0.05787 0.06012 0.06213 0.06280 0.07003 0.07368 0.07564 0.07815 0.08438 0.08516 0.08991 0.09543 0.09875 0.10465 0.10558 0.10641 0.11234 0.11387 0.11687 0.11895 0.12368 0.12915 0.13390 0.13551 0.13710 0.14143 0.14325 0.14623 0.14856 0.15344 0.15583 0.16033 0.16112 0.16424 0.16636 0.17365 0.17702 0.17905 0.18418 0.18886 0.19425 0.19493 0.19707 0.19862 0.20249 0.20428 0.21093 0.21140 0.21376 0.21960 0.22425 0.22579 0.22722 0.22964 0.23517 0.23725 0.23925 0.24227 0.24667 0.25029 0.25335 0.25460 0.25831 0.26072 0.26439 0.26681 0.26721 0.27268 0.27470 0.27573 0.28169 0.28485 0.28920 0.29488 0.29812 0.30631 0.31083 0.31220 0.31546 0.31750 0.32348 0.32418 0.32724 0.33375 0.34037 0.34532 0.34605 0.35087 0.35641 0.35826 0.36289 0.36642 0.36840 0.37139 0.37572 0.38438 0.38611 0.39080 0.39552 0.39799 0.40643 0.41215 0.41410 0.42028 0.42148 0.42885 0.43807 0.45195 0.45349 0.45595 0.46408 0.47341 0.48358 0.48906 0.49216 0.49539 0.50404 0.50610 0.52334 0.52690 0.53040 0.54307 0.54753 0.55241 0.55562 0.56126 0.57055 0.57764 0.58143 0.59307 0.59448 0.60050 0.60548 0.61384 0.62451 0.62812 0.64077 0.65391 0.65711 0.66477 0.66883 0.67787 0.68521 0.69302 0.70205 0.70776 0.71051 0.71623 0.72152 0.73031 0.73391 0.75464 0.76545 0.77747 0.78284 0.78677 0.80235 0.81183 0.82095 0.82788 0.83019 0.84248 0.84270 0.85308 0.86153 0.86348 0.87095 0.88030 0.88440 0.89832 0.90067 0.91130 0.91364 0.91596 0.92079 0.92552 0.93420 0.94163 0.94971 0.96750 0.96854 0.97285 0.98431 0.99542 0.99834 1.00611 1.00848 1.01565 1.02268 1.02575 1.02940 1.03904 1.04463 1.04990 1.07025 1.07350 1.08094 1.09534 1.09938 1.11743 1.12152 1.12899 1.13529 1.14829 1.15225 1.16513 1.17841 1.18245 1.19823 1.21059 1.21841 1.22433 1.23197 1.24700 1.25450 1.26713 1.28855 1.29355 1.31231 1.31738 1.32599 1.34315 1.34940 1.36430 1.37679 1.39070 1.42238 1.43517 1.43571 1.43741 1.44372 1.45513 1.46301 1.47659 1.47909 1.48425 1.49482 1.50951 1.52282 1.53798 1.53885 1.54366 1.55287 1.56246 1.56746 1.58445 1.58823 1.59113 1.60470 1.61164 1.63592 1.64277 1.64762 1.65151 1.66281 1.67243 1.68371 1.69460 1.70483 1.70912 1.71513 1.72547 1.75125 1.78388 1.78838 1.80605 1.80841 1.81840 1.82334 1.83138 1.84391 1.85722 1.85911 1.87864 1.88315 1.89446 1.90087 1.90775 1.91208 1.92872 1.94228 1.95805 1.96618 1.97235 1.98920 1.99411 2.00867 2.01077 2.02737 2.04257 2.06102 2.07073 2.10368 2.10862 2.13129 2.14135 2.15378 2.16584 2.18848 2.19618 2.20522 2.21945 2.26493 2.27462 2.28163 2.29655 2.29931 2.30052 2.36318 2.38113 2.38862 2.42897 2.43738 2.44417 2.44847 2.45430 2.48125 2.49542 2.51206 2.51894 2.52692 2.57803 2.60597 2.62295 2.63197 2.63726 2.64920 2.67303 2.67806 2.68416 2.69824 2.70916 2.72432 2.72859 2.73560 2.74149 2.75847 2.77028 2.77697 2.78628 2.79352 2.80280 2.80991 2.81636 2.82234 2.82633 2.83935 2.84293 2.85438 2.85925 2.88132 2.89955 2.90215 2.91068 2.93034 2.95809 2.97174 2.98242 2.98738 2.99569 3.00830 3.01385 3.05588 3.07872 3.08494 3.10257 3.12329 3.14389 3.14957 3.20335 3.21393 3.22520 3.24775 3.27028 3.32610 3.33537 3.35475 3.37664 3.42769 3.43656 3.51252 3.52431 3.55159 3.59335 3.62491 3.64237 3.64538 3.68427 3.70421 3.74013 3.76241 3.77214 3.77503 3.78203 3.79949 3.81107 3.82404 3.85154 3.87935 3.90266 3.95094 3.95978 3.96912 3.97913 3.98522 3.99262 3.99603 4.01264 4.02779 4.05286 4.09435 4.10377 4.11629 4.12409 4.12894 4.22569 4.30991 4.39529 4.43525 4.65175 4.72174 4.78498 4.82154 4.87343 4.88624 4.92370 4.97688 4.99475 5.03272 5.06659 5.07570 5.09284 5.15678 5.29773 5.30472 5.38050 5.43328 5.80418 6.31405 6.33754 6.39092 6.44028 6.46363 6.48740 6.72419 6.74622 6.80213 8.20794 17.35704 17.43096 17.56845 23.51482 23.64636 23.82847 23.84413 23.87273 23.91199 23.94582 23.95077 24.02538 24.07223 24.08421 24.17083 35.44968 35.52530 35.55580 35.67055 35.69389 49.86641 49.91065 49.93385 66.78928 66.80086 66.80972 189.32327 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 1.073463 -0.212385 -0.086863 -0.161788 -0.169367 -0.245762 -0.157039 -0.201764 -0.584856 0.219024 0.061880 -0.168962 -0.850611 -0.037710 0.936075 0.222910 -0.076078 -0.443733 -0.506523 0.052220 -0.024252 0.090869 -0.246052 -0.172472 0.380113 0.199403 0.175873 0.177191 0.184114 0.188359 0.190144 0.194580 -0.00000 6.5764 7.7277 5.7655 11.6708 -106.7268 -148.8338 -144.1468 -17.5154 -5.1040 -2.9352 26.5090 -15.5980 -10.9110 -17.5154 -5.1040 -2.9352 152.7264 97.6885 23.1111 -1.1186 46.7985 47.4633 27.6609 -9.6521 26.5197 -2.9157 -5954.1921 -2440.5667 -979.4092 -395.6643 244.9952 -65.7350 8.5250 34.6180 -43.9423 -1347.9144 -1251.1977 -549.7859 -132.5090 -28.4197 -9.8606 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum florasulam CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1659.5495067 RMSD=8.875e-10 PG=C01 [X(C12H8F3N5O3S1)] 0 0.8991847133 2.0055902595 -0.6485858344 0 -1.9597467934 -2.8367016071 -1.8411288159 0 0.8920691397 -0.8437476775 1.6501805135 0 4.2374725901 0.940864533 -1.1388792369 0 0.5207338884 3.3216573481 -0.1510963345 0 1.4527803637 1.8105745277 -1.9799011318 0 -3.902504577 0.8165183526 1.6245633698 0 -2.3085458947 0.1295777372 0.1749572368 0 2.0103387886 1.394438478 0.4567737496 0 -1.5172283627 1.2251786304 0.3159825626 0 -0.5985210358 -0.2421964394 -1.1827509759 0 -4.1527396395 -1.2324237555 0.561683858 0 -0.5380341963 0.9280807263 -0.5183354683 0 -1.7428139901 -0.749165317 -0.7331243275 0 2.5374761986 0.0895963925 0.255518861 0 -3.5101644791 -0.1307409625 0.8012628886 0 -2.4593710123 -1.9390078662 -0.9752891016 0 1.9751946169 -1.0378484453 0.8581654963 0 3.6514924386 -0.1251237349 -0.5574185903 0 -3.6370752718 -2.1386079664 -0.3198213829 0 2.4748223009 -2.3135483004 0.684886852 0 4.1784702989 -1.386502636 -0.7737797297 0 3.5820037041 -2.4785345362 -0.1467865695 0 -5.1612932828 0.618122165 2.3236334738 0 1.713467421 1.5978312088 1.4102343633 0 -4.2083528169 -3.0441364711 -0.4862451044 0 1.9984016877 -3.1494165552 1.1810353164 0 5.0418568363 -1.4979041061 -1.4173848292 0 3.9861073236 -3.4707814272 -0.3056137749 0 -5.1017746444 -0.27075454 2.9523470155 0 -5.976276842 0.525873651 1.6052249705 0 -5.2807042503 1.5125692464 2.9300056666 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C12H8F3N5O3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8992,2.0056,-.6486;-1.9597,-2.8367,-1.8411;.8921,-.8437,1.6502;4.2375,.9409,-1.1389;.5207,3.3217,-.1511;1.4528,1.8106,-1.9799;-3.9025,.8165,1.6246;-2.3085,.1296,.175;2.0103,1.3944,.4568;-1.5172,1.2252,.316;-.5985,-.2422,-1.1828;-4.1527,-1.2324,.5617;-.538,.9281,-.5183;-1.7428,-.7492,-.7331;2.5375,.0896,.2555;-3.5102,-.1307,.8013;-2.4594,-1.939,-.9753;1.9752,-1.0378,.8582;3.6515,-.1251,-.5574;-3.6371,-2.1386,-.3198;2.4748,-2.3135,.6849;4.1785,-1.3865,-.7738;3.582,-2.4785,-.1468;-5.1613,.6181,2.3236;1.7135,1.5978,1.4102;-4.2084,-3.0441,-.4862;1.9984,-3.1494,1.181;5.0419,-1.4979,-1.4174;3.9861,-3.4708,-.3056;-5.1018,-.2708,2.9523;-5.9763,.5259,1.6052;-5.2807,1.5126,2.93; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point florasulam CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 19 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1160 A 1016 A 1016 1494 1160 91 91 2357.1798145611 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 -0.0347361184 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.748342 0.000000 3.661025 4.928890 0.000000 3.538106 7.291686 4.706954 0.000000 1.456967 6.850867 4.553360 4.523056 0.000000 1.454957 5.767302 4.531812 3.036153 2.548845 0.000000 5.444017 5.397346 5.073961 8.597168 5.384582 6.531416 0.000000 3.806203 3.603481 3.656170 6.725675 4.277909 4.649381 2.261404 0.000000 1.682257 6.240551 2.772043 2.777042 2.510498 2.534053 6.054704 4.509108 0.000000 2.716337 4.620370 3.444598 5.942562 2.960857 3.799305 2.751169 1.358828 3.534431 0.000000 2.753362 3.002974 3.257180 4.978794 3.875319 3.009511 4.462981 2.214898 3.488949 2.289850 0.000000 6.121391 3.627180 5.175518 8.832370 6.564226 6.865956 2.321744 2.325007 6.700369 3.611938 4.081185 0.000000 1.800997 4.236111 3.144365 4.815673 2.642927 2.622654 3.990504 2.062274 2.768128 1.320294 1.347091 4.347449 0.000000 3.817850 2.373298 3.554110 6.227734 4.694039 4.280017 3.560101 1.384505 4.482973 2.247120 1.329883 2.778094 2.076242 0.000000 2.678141 5.760570 2.350229 2.357751 3.831293 3.022488 6.623900 4.846857 1.421615 4.211156 3.466004 6.826453 3.280346 4.472340 0.000000 5.109631 4.087573 4.539681 8.058435 5.392048 6.011190 1.314935 1.379823 5.737665 2.458823 3.525110 1.297693 3.419942 2.420810 6.076211 0.000000 5.191000 1.343561 4.396002 7.291649 6.102042 5.511220 4.053985 2.371679 5.756820 3.545009 2.526850 2.393542 3.481456 1.409902 5.531601 2.744109 0.000000 3.562389 5.099591 1.355774 3.608517 4.705248 4.054757 6.210748 4.492226 2.465435 4.196698 3.379706 6.138187 3.475047 4.054520 1.396594 5.560148 4.882522 0.000000 3.481875 6.362906 3.606152 1.348258 4.674082 3.256489 7.919003 6.010267 2.455818 5.413116 4.297367 7.961441 4.320058 5.433125 1.395709 7.289402 6.388070 2.376325 0.000000 6.153058 2.369629 5.105949 8.494852 6.865154 6.652709 3.547373 2.674783 6.706624 4.026544 3.684269 1.365332 4.364406 2.385287 6.589461 2.303143 1.362522 5.839255 7.565302 0.000000 4.787039 5.130287 2.365843 4.126047 6.022696 5.015382 7.165934 5.395322 3.743921 5.347443 4.150182 6.716293 4.586197 4.716620 2.442005 6.371676 5.219457 1.380965 2.777963 6.196397 0.000000 4.719712 6.396876 4.119539 2.356569 5.994459 4.370974 8.712491 6.729040 3.734794 6.359988 4.929132 8.438973 5.260034 5.955624 2.435403 7.948132 6.663843 2.763915 1.384050 7.864763 2.426837 0.000000 5.249447 5.806038 3.624551 3.620245 6.558477 5.127412 8.367372 6.450143 4.223072 6.319321 4.852960 7.866446 5.358898 5.629227 2.801461 7.530590 6.121741 2.380618 2.389977 7.229149 1.394544 1.393351 0.000000 6.891194 6.287364 6.263689 10.021475 6.761570 7.980496 1.453482 3.604671 7.451184 4.204568 5.818399 2.747029 5.435751 4.785315 7.989211 2.367411 4.972141 7.471231 9.301509 4.112257 8.342089 10.042095 9.598828 0.000000 2.251236 6.612787 2.587195 3.646942 2.613799 3.406793 5.674110 4.456262 1.019112 3.431276 3.931229 6.568315 3.039277 4.695558 2.070539 5.535805 5.967624 2.705566 3.255176 6.751472 4.050269 4.444368 4.746841 7.004032 0.000000 7.184221 2.633433 5.951498 9.361524 7.937249 7.605765 4.410636 3.757515 7.698205 5.110066 4.622432 2.093693 5.408399 3.377384 7.475072 3.260831 2.125891 6.638440 8.384681 1.083530 6.824232 8.553901 7.818235 4.713348 7.759668 0.000000 5.579416 4.989810 2.600034 5.208247 6.769998 5.906838 7.123626 5.505796 4.601230 5.678473 4.558884 6.472634 5.093854 4.839619 3.411508 6.292927 5.097702 2.136236 3.860217 5.918860 1.082504 3.417875 2.172784 8.170747 4.761311 6.427652 0.000000 5.479713 7.141036 5.201790 2.583059 6.728463 4.913647 9.726850 7.694977 4.590013 7.310358 5.783227 9.408921 6.150518 6.860071 3.404510 8.940280 7.527180 3.846323 2.134755 8.771488 3.416795 1.082624 2.169615 11.071452 5.353240 9.424661 4.329192 0.000000 6.295821 6.173576 4.505498 4.496681 7.626920 6.092102 9.183503 7.267475 5.306153 7.261207 5.675557 8.485475 6.313723 6.356925 3.884545 8.281011 6.658753 3.364122 3.371765 7.738721 2.145755 2.144855 1.083088 10.358910 5.813765 8.207547 2.502873 2.498577 0.000000 7.359346 6.279636 6.160367 10.267799 7.358627 8.462931 2.093662 3.959329 7.718997 4.694380 6.113849 2.746042 5.857522 5.009410 8.109309 2.679550 5.019133 7.420076 9.431826 4.042438 8.168182 10.062398 9.480872 1.090378 7.233066 4.507080 7.863634 11.112772 10.170746 0.000000 7.385201 6.270309 7.003718 10.584092 7.287813 8.348322 2.094130 3.956636 8.115379 4.694069 6.105981 2.739685 5.851988 5.001581 8.631109 2.675670 5.010321 8.138134 9.889124 4.034493 8.962724 10.603572 10.171369 1.090330 7.766549 4.499419 8.791086 11.603065 10.902920 1.792793 0.000000 7.158241 7.260072 6.730031 10.367177 6.813419 8.338813 2.021905 4.282135 7.700009 4.591237 6.474319 3.796872 5.892843 5.572309 8.384610 3.219755 5.926604 7.965251 9.727708 5.156936 8.934648 10.564025 10.195251 1.087190 7.157892 5.795194 8.819206 11.598190 11.008034 1.792417 1.792326 0.000000 C12H8F3N5O3S 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 0 351.2203095999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;8;9;10;11;12;5;6;7;1;25;26;27;28;29;30;31;32/rA:32nS0F0F0F0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2045,-1.942,-.5658;1.7205,2.8363,-1.8527;-.6558,.7051,1.903;-4.5063,-.6787,-.4239;-.8333,-3.3114,-.2345;-1.95,-1.6115,-1.7707;3.962,-1.1798,.9718;2.2028,-.2991,-.1433;-2.0856,-1.3701,.7482;1.3782,-1.3625,.0448;.3245,.2661,-1.172;4.1653,.9348,.035;.2987,-.9504,-.594;1.5548,.6779,-.8798;-2.5567,-.0289,.7319;3.5026,-.1501,.2953;2.2955,1.8472,-1.1483;-1.8373,1.0163,1.3153;-3.7707,.306,.1302;3.5726,1.9344,-.6816;-2.2787,2.3249,1.3199;-4.2467,1.6052,.0958;-3.4919,2.6115,.6949;5.3259,-1.1013,1.468;-1.6537,-1.6654,1.6228;4.1647,2.8215,-.8726;-1.6788,3.0929,1.7911;-5.1931,1.8111,-.3879;-3.8544,3.632,.6774;5.4221,-.2652,2.1613;6.0201,-.9903,.6346;5.4851,-2.0473,1.9796; 0.3827329 0.1577495 0.1337809 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= 1016 RedAO= T EigKep= 1.59D-06 NBF= 1016 NBsUse= 1013 1.00D-06 EigRej= 8.31D-07 NBFU= 1013 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= 1148 1148 1148 1148 1148 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1659.55210502081 -1659.68711615590 -0.135011135083 -1659.68361582624 0.003500329656 -1659.68997798010 -0.006362153856 -1659.69011339062 -0.000135410526 -1659.69013063116 -0.000017240542 -1659.69013345133 -0.000002820167 -1659.69013373216 -0.000000280829 -1659.69013376931 -0.000000037150 -1659.69013377222 -0.000000002908 -1659.69013377235 -0.000000000134 -1659.69013377221 0.000000000141 -1659.69013377 12 1.653964120342e+03 -8.619990429130e+03 2.949185476836e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412866987 LenY= 1411520227 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. PT28502.700S Sat Sep 7 02:43:42 2024 -89.07950 -24.72085 -24.71411 -24.70774 -19.19885 -19.14922 -19.14807 -14.45394 -14.38356 -14.37754 -14.34784 -14.34568 -10.34288 -10.29064 -10.29009 -10.28367 -10.28202 -10.28095 -10.24421 -10.24301 -10.22970 -10.19933 -10.19250 -10.19130 -8.13443 -6.09804 -6.09691 -6.09643 -1.25789 -1.24999 -1.24529 -1.15059 -1.14114 -1.10908 -1.03605 -0.99192 -0.96557 -0.94756 -0.88702 -0.87925 -0.81679 -0.77698 -0.77249 -0.75287 -0.72688 -0.70275 -0.66459 -0.65326 -0.65163 -0.62741 -0.60915 -0.58571 -0.57705 -0.56537 -0.55677 -0.55491 -0.54611 -0.54109 -0.53561 -0.51714 -0.50899 -0.49855 -0.49463 -0.48711 -0.48667 -0.48010 -0.47762 -0.47166 -0.45772 -0.45012 -0.43372 -0.42054 -0.40979 -0.40540 -0.39023 -0.38621 -0.38219 -0.37692 -0.37569 -0.37059 -0.36061 -0.35450 -0.34723 -0.34389 -0.33625 -0.32811 -0.31887 -0.31256 -0.26997 -0.26728 -0.25687 -0.06676 -0.06182 -0.04079 -0.02407 -0.00783 -0.00355 0.00639 0.01074 0.01816 0.02332 0.02424 0.03165 0.03475 0.04140 0.04270 0.04482 0.04840 0.05656 0.05939 0.06141 0.06408 0.07063 0.07295 0.07550 0.07800 0.08328 0.08581 0.08857 0.09461 0.09675 0.10368 0.10474 0.10686 0.11049 0.11320 0.11672 0.11892 0.12323 0.12957 0.13189 0.13367 0.13586 0.13935 0.14097 0.14407 0.14728 0.15169 0.15227 0.15790 0.15808 0.16144 0.16411 0.17110 0.17319 0.17648 0.18046 0.18519 0.18899 0.19120 0.19214 0.19491 0.19786 0.20055 0.20298 0.20724 0.20770 0.21405 0.21848 0.22082 0.22453 0.22510 0.22839 0.23207 0.23452 0.23557 0.23945 0.24285 0.24807 0.25080 0.25266 0.25604 0.25737 0.25972 0.26250 0.26480 0.26680 0.27194 0.27746 0.27869 0.28133 0.28867 0.29330 0.29664 0.30054 0.30151 0.30602 0.30769 0.31123 0.31411 0.31730 0.31883 0.32837 0.33203 0.33326 0.33657 0.33809 0.34114 0.34379 0.34885 0.35358 0.35577 0.35998 0.36358 0.36444 0.36577 0.37018 0.37591 0.37921 0.38037 0.38371 0.38567 0.38975 0.39176 0.39594 0.40111 0.40328 0.40959 0.41507 0.41737 0.42104 0.42562 0.43229 0.44043 0.44733 0.45207 0.45920 0.46105 0.46195 0.46586 0.46896 0.47272 0.47490 0.47733 0.47857 0.49003 0.49169 0.49692 0.49893 0.50678 0.51279 0.51546 0.51853 0.53039 0.53808 0.54368 0.54385 0.55286 0.55524 0.55530 0.56262 0.56577 0.56826 0.57203 0.57432 0.58060 0.58729 0.59070 0.59186 0.59515 0.60371 0.60525 0.61378 0.62006 0.62629 0.63073 0.63442 0.63960 0.64135 0.64690 0.65101 0.65641 0.66070 0.66247 0.66796 0.67235 0.67445 0.67896 0.68412 0.68819 0.69425 0.69680 0.70007 0.70257 0.70925 0.71417 0.72150 0.72296 0.72322 0.73050 0.73892 0.73958 0.74975 0.75579 0.76037 0.76152 0.77011 0.77312 0.77721 0.77914 0.78189 0.78847 0.79046 0.79383 0.80549 0.81817 0.82184 0.82347 0.83038 0.83522 0.83824 0.84787 0.84966 0.85859 0.86128 0.87099 0.87406 0.88485 0.88731 0.89097 0.89339 0.90621 0.90991 0.92240 0.92319 0.92608 0.93399 0.93594 0.94914 0.94984 0.95563 0.96368 0.97326 0.97800 0.98299 0.98759 0.99206 0.99530 1.00322 1.00938 1.01501 1.02534 1.03193 1.03794 1.04474 1.04542 1.04855 1.06426 1.07285 1.07676 1.08019 1.08798 1.09356 1.09629 1.09995 1.10413 1.10884 1.11093 1.11550 1.12492 1.12688 1.13625 1.14046 1.14332 1.14513 1.15612 1.15748 1.16351 1.16801 1.17110 1.17421 1.17908 1.19203 1.19563 1.19971 1.20961 1.21048 1.21712 1.21939 1.22128 1.22762 1.22865 1.23398 1.24332 1.25020 1.25215 1.25353 1.26335 1.26863 1.27095 1.27417 1.28853 1.29164 1.30168 1.30255 1.30988 1.31351 1.31820 1.32121 1.32754 1.33060 1.34129 1.34612 1.34638 1.35143 1.35812 1.36106 1.36605 1.36899 1.37485 1.38271 1.38582 1.38880 1.39658 1.39775 1.40138 1.41176 1.41414 1.42266 1.42843 1.43090 1.44305 1.44624 1.45176 1.45689 1.46133 1.46252 1.46620 1.47864 1.47962 1.48745 1.49360 1.50490 1.50751 1.51372 1.52728 1.53614 1.53899 1.54965 1.55358 1.55708 1.56486 1.56762 1.57047 1.57611 1.58260 1.58885 1.59694 1.60125 1.60750 1.62436 1.63447 1.64634 1.65084 1.65630 1.66506 1.68098 1.69150 1.69811 1.70972 1.71541 1.72223 1.73347 1.74185 1.74554 1.75692 1.76943 1.77656 1.78190 1.78920 1.80128 1.80269 1.80997 1.82029 1.82920 1.84396 1.84940 1.85737 1.87375 1.88998 1.90022 1.90522 1.91615 1.92121 1.93221 1.94142 1.94416 1.96104 1.96711 1.97481 1.99112 1.99389 2.00367 2.00929 2.02139 2.02342 2.02828 2.04579 2.05801 2.06127 2.07092 2.07702 2.08426 2.08487 2.10101 2.10496 2.11222 2.12023 2.12549 2.13761 2.14195 2.15779 2.16294 2.18637 2.18962 2.20853 2.21607 2.21841 2.23322 2.24275 2.25986 2.26700 2.27704 2.29494 2.31357 2.31489 2.32491 2.33775 2.34374 2.35581 2.36777 2.38131 2.39684 2.40516 2.42320 2.42425 2.43797 2.44850 2.46219 2.47959 2.48149 2.49515 2.52486 2.54684 2.55620 2.57499 2.58588 2.58859 2.59702 2.60815 2.61785 2.65024 2.65342 2.67244 2.68099 2.68583 2.69237 2.70199 2.71373 2.73286 2.74173 2.75331 2.75373 2.77307 2.78798 2.78881 2.79823 2.80645 2.81624 2.82699 2.83085 2.83891 2.84610 2.84998 2.85652 2.86182 2.87209 2.88979 2.89590 2.90146 2.90660 2.90829 2.91789 2.92328 2.93404 2.94608 2.94869 2.96256 2.96482 2.96889 2.97776 2.98289 2.99499 3.01604 3.02110 3.03614 3.04189 3.05544 3.06125 3.06935 3.08334 3.09288 3.09749 3.11858 3.12568 3.16232 3.17891 3.18632 3.19737 3.20086 3.20450 3.23609 3.24222 3.24474 3.25334 3.25841 3.26667 3.27163 3.29233 3.29487 3.30002 3.30805 3.31762 3.32596 3.33253 3.33488 3.35042 3.36119 3.36831 3.36960 3.37753 3.38926 3.39105 3.40565 3.41511 3.43644 3.44100 3.44156 3.45756 3.47074 3.47632 3.49215 3.49632 3.50401 3.51344 3.52380 3.52964 3.54718 3.55679 3.56284 3.56921 3.57997 3.58521 3.60855 3.60934 3.61225 3.62956 3.64097 3.64397 3.64806 3.65884 3.67178 3.67691 3.69236 3.70514 3.71967 3.73023 3.74245 3.74626 3.76068 3.76338 3.76759 3.77390 3.78634 3.79016 3.80198 3.81566 3.82033 3.82935 3.83891 3.86079 3.86908 3.87921 3.88969 3.91706 3.93667 3.96280 3.99711 4.00301 4.01308 4.01756 4.03431 4.04904 4.05510 4.06178 4.11580 4.12750 4.14355 4.15082 4.15705 4.16768 4.17275 4.17699 4.19130 4.20723 4.21655 4.23005 4.23275 4.25252 4.26234 4.26967 4.27884 4.28187 4.28611 4.29668 4.31252 4.32724 4.33869 4.34865 4.35122 4.36317 4.37088 4.37673 4.38603 4.40589 4.40672 4.41746 4.41895 4.42523 4.45297 4.46554 4.46939 4.48457 4.50453 4.50971 4.51989 4.52285 4.54291 4.54979 4.55833 4.57717 4.58993 4.61370 4.64060 4.65973 4.67667 4.68301 4.68701 4.70343 4.71217 4.72638 4.74386 4.74842 4.76365 4.76494 4.77216 4.79069 4.80709 4.81596 4.82187 4.82523 4.84595 4.85352 4.87788 4.88906 4.90898 4.92726 4.94352 4.94541 4.95053 4.95598 4.96708 4.99368 5.01135 5.02179 5.02936 5.03826 5.04226 5.04809 5.06178 5.08196 5.10980 5.11940 5.14082 5.16977 5.17182 5.18340 5.19437 5.21422 5.21810 5.24391 5.25582 5.28478 5.29799 5.31341 5.31649 5.32765 5.33422 5.34295 5.37143 5.39460 5.40705 5.43802 5.45978 5.47369 5.49911 5.51408 5.58952 5.65878 5.65968 5.68095 5.69237 5.70097 5.71525 5.74777 5.80365 5.84693 5.86230 5.88682 5.89688 5.91028 5.92219 5.95628 5.96631 6.00565 6.01878 6.05970 6.07422 6.10255 6.23486 6.27008 6.35114 6.38925 6.46245 6.47307 6.48536 6.51089 6.57280 6.57822 6.60967 6.62016 6.62229 6.63084 6.64204 6.64522 6.67005 6.72131 6.72496 6.74138 6.75435 6.75664 6.76260 6.78048 6.82300 6.85071 6.89336 6.90053 6.91009 6.93009 6.93453 6.94587 6.95633 6.99654 7.03565 7.08014 7.11832 7.13412 7.15388 7.19370 7.23612 7.23911 7.25669 7.26433 7.28097 7.29084 7.29770 7.31116 7.33116 7.33824 7.36273 7.36447 7.37348 7.38305 7.38504 7.41408 7.42889 7.45743 7.46900 7.49543 7.50517 7.52982 7.53435 7.57734 7.58862 7.60088 7.61439 7.63685 7.64345 7.64688 7.70505 7.72640 7.73228 7.74438 7.75219 7.83083 7.90575 7.91335 7.91833 7.94937 7.95953 7.98675 8.02986 8.06722 8.07613 8.08444 8.16597 8.20641 8.21822 8.23808 8.28937 8.30457 8.31738 8.37924 8.42777 8.50110 8.54372 8.80910 8.87017 8.91009 9.19759 9.35907 10.15484 10.33382 10.35612 10.42446 10.47644 10.49527 10.49846 10.52889 10.54233 10.60671 10.62233 10.66015 10.69233 10.70932 10.77072 10.91799 10.92541 10.98474 11.12320 11.13774 11.21569 11.27479 11.45199 11.70950 12.23093 14.32499 14.35504 14.36302 14.38014 14.38842 14.44272 14.47174 14.48710 14.50244 14.51713 14.52544 14.63023 14.78095 15.01618 15.07774 17.85414 17.93838 18.23113 19.31351 19.33353 19.34277 19.35718 19.35950 19.37648 19.38298 19.39286 19.41106 19.47726 19.49018 19.49723 19.74334 19.74975 19.76220 24.07720 24.29117 24.53888 24.94092 24.99888 25.01331 25.19056 25.23866 25.36761 25.42635 25.62607 25.79422 35.92552 36.16927 36.20365 36.33394 36.37520 50.07088 50.17762 50.28547 67.02799 67.03200 67.04215 190.25681 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 0.921845 -0.576426 -0.522101 -0.558603 -0.489952 -0.610807 -0.589260 -0.818339 -0.814511 -0.428855 -0.930822 -1.065355 0.875650 0.739151 1.038723 1.369833 0.593043 0.390967 0.490344 0.270705 -0.343654 -0.363988 0.021197 -0.093184 0.286048 0.189946 0.168559 0.169044 0.160306 0.177446 0.178684 0.164369 -0.00000 6.3652 7.3279 5.6923 11.2524 -106.5453 -147.3922 -142.9081 -16.7910 -4.7316 -3.2753 25.7366 -15.1103 -10.6262 -16.7910 -4.7316 -3.2753 146.2920 91.2933 21.5848 -0.4181 41.8619 45.8581 26.2141 -10.2064 25.5995 -3.1113 -5957.7184 -2414.8089 -970.8947 -375.9146 242.0083 -57.0481 4.7192 35.7453 -43.7751 -1345.1340 -1246.5050 -545.5814 -131.2369 -27.5520 -6.7475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-07T00:00:00.000 0 Single Point florasulam CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1659.6901338 RMSD=5.194e-09 Dipole=-1.9600109,-3.1877296,2.3654599 Quadrupole=20.6361517,-13.0170238,-7.6191279,-10.217557,-2.104195,4.00315 PG=C01 [X(C12H8F3N5O3S1)] 0 0.8991847133 2.0055902595 -0.6485858344 0 -1.9597467934 -2.8367016071 -1.8411288159 0 0.8920691397 -0.8437476775 1.6501805135 0 4.2374725901 0.940864533 -1.1388792369 0 0.5207338884 3.3216573481 -0.1510963345 0 1.4527803637 1.8105745277 -1.9799011318 0 -3.902504577 0.8165183526 1.6245633698 0 -2.3085458947 0.1295777372 0.1749572368 0 2.0103387886 1.394438478 0.4567737496 0 -1.5172283627 1.2251786304 0.3159825626 0 -0.5985210358 -0.2421964394 -1.1827509759 0 -4.1527396395 -1.2324237555 0.561683858 0 -0.5380341963 0.9280807263 -0.5183354683 0 -1.7428139901 -0.749165317 -0.7331243275 0 2.5374761986 0.0895963925 0.255518861 0 -3.5101644791 -0.1307409625 0.8012628886 0 -2.4593710123 -1.9390078662 -0.9752891016 0 1.9751946169 -1.0378484453 0.8581654963 0 3.6514924386 -0.1251237349 -0.5574185903 0 -3.6370752718 -2.1386079664 -0.3198213829 0 2.4748223009 -2.3135483004 0.684886852 0 4.1784702989 -1.386502636 -0.7737797297 0 3.5820037041 -2.4785345362 -0.1467865695 0 -5.1612932828 0.618122165 2.3236334738 0 1.713467421 1.5978312088 1.4102343633 0 -4.2083528169 -3.0441364711 -0.4862451044 0 1.9984016877 -3.1494165552 1.1810353164 0 5.0418568363 -1.4979041061 -1.4173848292 0 3.9861073236 -3.4707814272 -0.3056137749 0 -5.1017746444 -0.27075454 2.9523470155 0 -5.976276842 0.525873651 1.6052249705 0 -5.2807042503 1.5125692464 2.9300056666