Gaussian 16 GINC-BELVIS18 APULGAR Optimization trifludimoxazin CONF6 octanol EM64L-G16RevC.01 15-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 105 105 690 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C16H11F3N4O4S)] C1[X(C16H11F3N4O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 401.25580959999974 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0241,.375,-.5131;.8614,-2.1693,1.7889;-5.7146,-.9726,.3697;-4.3172,-1.6971,-1.1157;-3.6445,-1.178,.9373;1.6756,-1.6211,-1.6467;1.8053,1.1709,1.8841;-5.1885,1.2607,-.9602;1.7332,-.2087,.1055;-2.9478,.9353,-.6816;3.6728,-.668,-1.0948;3.7378,.7894,.7343;-1.9486,.1267,-.1179;.346,-.427,.3196;-2.3231,-.919,.723;-.5961,.3555,-.3228;-.0611,-1.4374,1.1694;-1.3964,-1.7084,1.3713;2.3223,-.8917,-.9384;2.3911,.6293,.9811;-4.2531,.5805,-.615;-4.4761,-.8386,-.0834;-2.5943,2.2266,-1.2599;4.4085,.1565,-.2816;4.3497,-1.3582,-2.1896;4.486,1.6756,1.6214;-2.0535,3.1368,-.2596;-1.5905,3.8754,.5653;-.247,1.1406,-.9786;-1.7133,-2.5123,2.0233;-1.8803,2.0804,-2.0725;-3.4884,2.652,-1.7118;4.8005,-.6353,-2.8647;3.6269,-1.9519,-2.7354;5.1256,-2.0118,-1.799;5.2605,1.1187,2.1429;3.8073,2.1057,2.3474;4.9477,2.475,1.0477;-1.1857,4.5308,1.304; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890380/Gau-15544.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890380/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/trifludimoxazin/gaussian/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization trifludimoxazin CONF6 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 21 23 23 23 25 25 25 26 26 26 27 28 24 17 22 22 15 22 19 20 21 14 19 20 13 21 23 19 24 25 20 24 26 15 16 16 17 18 29 18 30 22 27 31 32 33 34 35 36 37 38 28 39 1.6468 1.3306 1.3255 1.3519 1.3634 1.3597 1.205 1.205 1.207 1.4205 1.3795 1.379 1.4036 1.3542 1.4584 1.3779 1.3719 1.4606 1.3784 1.372 1.4602 1.3932 1.387 1.383 1.3815 1.3792 1.0809 1.3774 1.0825 1.5317 1.4566 1.0916 1.0884 1.087 1.0829 1.0871 1.0872 1.0829 1.0869 1.2001 1.0673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 14 14 19 13 13 21 19 19 24 20 20 24 10 10 15 9 9 16 5 5 13 13 13 14 2 2 14 15 15 17 6 6 9 7 7 9 8 8 10 3 3 3 4 4 5 10 10 10 27 27 31 1 1 11 11 11 11 33 33 34 12 12 12 36 36 37 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 19 20 20 21 23 23 24 25 25 24 26 26 15 16 16 16 17 17 13 18 18 14 29 29 14 18 18 17 30 30 9 11 11 9 12 12 10 22 22 4 5 21 5 21 21 27 31 32 31 32 32 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 115.3012 117.0606 117.6162 125.2833 121.0281 119.7898 119.0176 123.7717 117.5511 118.6767 123.8191 117.5373 118.6401 118.9127 122.6724 118.3697 120.5473 119.5336 119.9171 119.8642 117.9447 122.1871 120.1552 121.6277 118.217 118.9663 119.7102 121.3184 118.023 120.7601 121.2159 121.0213 123.8915 115.0869 121.1355 123.8418 115.0224 125.8206 120.566 113.5855 107.8585 106.8327 110.3838 110.05 107.8324 113.7466 111.7773 109.5799 108.1581 110.613 110.2345 106.3 121.4992 121.5021 116.9987 110.0865 109.1246 110.2126 109.1761 109.0803 109.1394 110.2181 109.0998 110.0765 109.1699 109.1054 109.1497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 23 27 23 27 27 28 27 28 28 39 28 39 1 1 1 1 -1 -1 -2 -2 179.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3435 180.2187 180.3249 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 22 22 15 15 15 19 19 20 20 14 14 20 20 14 14 19 19 21 21 23 23 13 13 23 23 13 13 13 21 21 21 24 24 25 25 19 19 25 25 19 19 19 24 24 24 24 24 26 26 20 20 26 26 20 20 20 24 24 24 10 10 16 16 10 10 15 15 9 9 17 17 9 9 16 16 5 5 13 13 2 2 14 14 8 8 8 10 10 10 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 15 15 22 22 22 14 14 14 14 19 19 19 19 20 20 20 20 13 13 13 13 21 21 21 21 23 23 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 25 25 20 20 20 20 24 24 24 24 26 26 26 26 26 26 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 13 18 3 4 21 16 17 16 17 6 11 6 11 7 12 7 12 15 16 15 16 8 22 8 22 27 31 32 27 31 32 6 9 6 9 1 12 1 12 33 34 35 33 34 35 7 9 7 9 1 11 1 11 36 37 38 36 37 38 5 18 5 18 14 29 14 29 13 29 13 29 2 18 2 18 17 30 17 30 15 30 15 30 3 4 5 3 4 5 28.5212 -152.1917 -170.9763 72.185 -48.9264 -89.1272 90.3573 93.0459 -87.4696 1.2758 -178.9135 178.917 -1.2724 -1.0007 179.1911 -178.6299 1.5618 -11.6537 170.8343 163.639 -13.873 172.9499 -8.9763 -2.3785 175.6953 -63.1131 59.8759 175.3537 112.2743 -124.7367 -9.2589 -179.5702 0.6253 0.1765 -179.628 179.5468 -0.3735 -0.1972 179.8825 120.7883 0.9878 -118.8444 -59.4517 -179.2522 60.9156 178.9555 -1.2421 -0.354 179.4484 -179.2152 0.7051 0.0872 -179.9925 118.0139 -1.8438 -121.5905 -61.3324 178.8098 59.0631 2.9176 -176.3382 -179.4626 1.2816 176.2774 -3.612 -1.2475 178.8631 179.3667 -0.7402 -0.1158 179.7773 1.2363 -177.9493 -179.2759 1.5385 -179.1905 0.4512 0.0789 179.7207 179.3172 -0.3228 -1.5031 178.8568 -22.3587 95.2348 -142.4228 159.4551 -82.9514 39.3911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 718 A 690 A 1110 718 2886.0746585273 39 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= 690 RedAO= T EigKep= 1.29D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 5.52D-07 NBFU= 687 Berny optimization. local minimum Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00225 0.00393 0.00820 0.00905 0.01438 0.01450 0.01619 0.01654 0.01800 0.01839 0.01878 0.01955 0.01992 0.02039 0.02081 0.02248 0.02280 0.02292 0.02355 0.02362 0.02369 0.02376 0.03206 0.03521 0.03598 0.04016 0.04974 0.07186 0.07624 0.07640 0.07755 0.07761 0.07798 0.08162 0.08256 0.08733 0.11135 0.14978 0.15978 0.15982 0.16000 0.16010 0.16021 0.16050 0.16065 0.16121 0.16285 0.18559 0.18821 0.22345 0.22698 0.22960 0.23974 0.24426 0.24694 0.24766 0.24950 0.24985 0.24997 0.25002 0.25008 0.25008 0.25017 0.25055 0.25186 0.27237 0.28056 0.29404 0.34018 0.34614 0.35011 0.35088 0.35101 0.35104 0.35156 0.35360 0.35521 0.35696 0.35989 0.36883 0.36937 0.37406 0.37696 0.38143 0.38712 0.40512 0.42376 0.42783 0.42954 0.44025 0.45213 0.46025 0.46259 0.47041 0.47927 0.48792 0.49317 0.49692 0.50521 0.51792 0.53482 0.55867 0.56072 0.56611 0.58825 0.60995 1.01954 1.02313 1.04440 1.07032 -3.80378138e-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 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.15329 2.54893 2.53555 2.60323 2.61333 2.58844 2.29559 2.29505 2.29924 2.71347 2.63080 2.63172 2.67515 2.57252 2.79376 2.62849 2.61782 2.78817 2.62810 2.61763 2.78815 2.64442 2.63392 2.62281 2.62301 2.61529 2.04151 2.61035 2.04475 2.92375 2.75886 2.06396 2.05848 2.05820 2.04952 2.05758 2.05779 2.04954 2.05798 2.27073 2.01580 2.02347 2.05345 2.04834 2.18077 2.11884 2.10145 2.06209 2.16414 2.03789 2.08114 2.16432 2.03782 2.08104 2.07995 2.13930 2.06354 2.09997 2.09157 2.09157 2.10162 2.04536 2.13578 2.09760 2.12203 2.06342 2.07959 2.08316 2.12043 2.05734 2.10690 2.11894 2.11460 2.15778 2.01080 2.11499 2.15757 2.01062 2.19721 2.08836 1.99728 1.86322 1.86053 1.92243 1.91443 1.88395 2.01389 1.96275 1.89983 1.86668 1.93722 1.92383 1.86987 2.12380 2.12405 2.03533 1.91534 1.88571 1.91335 1.91827 1.91316 1.91783 1.91452 1.88561 1.91456 1.91764 1.91296 1.91837 3.13623 3.14330 3.14057 3.14405 0.47220 -2.70020 -2.89432 1.37782 -0.75391 -1.61842 1.53712 1.55957 -1.56808 0.02059 -3.12303 3.12275 -0.02087 -0.01452 3.13165 -3.11678 0.02939 -0.17142 3.00106 2.92635 -0.18435 3.05482 -0.11515 -0.04391 3.06930 -1.18020 0.97391 2.98872 1.91898 -2.21010 -0.19529 3.13548 -0.00403 -0.00101 -3.14052 -3.12432 0.01737 0.01205 -3.12945 2.06545 -0.02594 -2.11565 -1.07129 3.12050 1.03080 3.13216 -0.01413 -0.00744 3.12945 3.13406 -0.00763 -0.00956 3.13193 2.09708 0.00698 -2.08402 -1.04263 -3.13272 1.05946 0.00661 -3.10254 3.11866 0.00951 3.09634 -0.02745 -0.01464 -3.13843 -3.12116 0.00322 0.00649 3.13087 -0.01038 3.13528 -3.13809 0.00756 -3.10618 0.03364 0.00396 -3.13941 3.13306 -0.00675 -0.01261 3.13078 -0.47822 1.54991 -2.58531 2.68983 -1.56523 0.58274 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 0.00004 -0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00005 -0.00003 -0.00000 -0.00003 0.00002 0.00003 0.00007 0.00000 -0.00000 -0.00005 -0.00006 0.00002 0.00003 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00003 -0.00002 0.00006 0.00001 0.00012 -0.00005 0.00009 -0.00008 -0.00006 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00011 0.00006 -0.00011 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00000 -0.00004 -0.00000 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00000 0.00003 -0.00000 -0.00003 -0.00002 0.00003 0.00003 0.00003 0.00005 0.00007 0.00001 0.00004 -0.00002 0.00003 0.00002 0.00007 -0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00012 0.00013 0.00014 0.00013 0.00013 0.00015 -0.00002 -0.00007 0.00006 0.00001 0.00017 0.00004 0.00009 -0.00004 -0.00021 -0.00021 -0.00021 -0.00014 -0.00014 -0.00014 0.00001 0.00001 -0.00002 -0.00002 -0.00014 -0.00000 -0.00012 0.00002 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00004 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 3.15329 2.54895 2.53555 2.60318 2.61333 2.58848 2.29559 2.29504 2.29924 2.71347 2.63080 2.63170 2.67515 2.57250 2.79379 2.62848 2.61782 2.78819 2.62809 2.61761 2.78817 2.64441 2.63392 2.62281 2.62300 2.61531 2.04151 2.61034 2.04475 2.92373 2.75886 2.06396 2.05848 2.05820 2.04952 2.05757 2.05779 2.04954 2.05798 2.27073 2.01580 2.02346 2.05345 2.04833 2.18077 2.11884 2.10144 2.06210 2.16414 2.03789 2.08114 2.16432 2.03781 2.08105 2.07995 2.13929 2.06354 2.09997 2.09158 2.09156 2.10162 2.04536 2.13577 2.09760 2.12203 2.06343 2.07958 2.08316 2.12044 2.05733 2.10691 2.11894 2.11459 2.15779 2.01080 2.11499 2.15756 2.01062 2.19722 2.08833 1.99729 1.86323 1.86052 1.92243 1.91442 1.88396 2.01388 1.96275 1.89982 1.86667 1.93723 1.92382 1.86989 2.12380 2.12406 2.03533 1.91534 1.88570 1.91334 1.91827 1.91316 1.91784 1.91451 1.88561 1.91456 1.91764 1.91296 1.91837 3.13628 3.14330 3.14060 3.14405 0.47217 -2.70021 -2.89429 1.37785 -0.75388 -1.61837 1.53719 1.55958 -1.56804 0.02058 -3.12299 3.12277 -0.02080 -0.01452 3.13165 -3.11682 0.02935 -0.17143 3.00105 2.92635 -0.18436 3.05482 -0.11515 -0.04392 3.06929 -1.18008 0.97403 2.98886 1.91910 -2.20997 -0.19515 3.13546 -0.00410 -0.00095 -3.14051 -3.12415 0.01741 0.01214 -3.12949 2.06523 -0.02616 -2.11586 -1.07143 3.12036 1.03066 3.13217 -0.01413 -0.00746 3.12943 3.13392 -0.00763 -0.00968 3.13195 2.09713 0.00704 -2.08397 -1.04260 -3.13269 1.05949 0.00663 -3.10253 3.11868 0.00952 3.09633 -0.02747 -0.01465 -3.13845 -3.12113 0.00326 0.00649 3.13088 -0.01040 3.13526 -3.13809 0.00757 -3.10619 0.03363 0.00396 -3.13940 3.13305 -0.00676 -0.01262 3.13076 -0.47823 1.54992 -2.58531 2.68981 -1.56522 0.58273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.000638 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.963499e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 21 23 23 23 25 25 25 26 26 26 27 28 24 17 22 22 15 22 19 20 21 14 19 20 13 21 23 19 24 25 20 24 26 15 16 16 17 18 29 18 30 22 27 31 32 33 34 35 36 37 38 28 39 1.6686 1.3488 1.3418 1.3776 1.3829 1.3697 1.2148 1.2145 1.2167 1.4359 1.3922 1.3926 1.4156 1.3613 1.4784 1.3909 1.3853 1.4754 1.3907 1.3852 1.4754 1.3994 1.3938 1.3879 1.388 1.384 1.0803 1.3813 1.082 1.5472 1.4599 1.0922 1.0893 1.0892 1.0846 1.0888 1.0889 1.0846 1.089 1.2016 1.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 14 14 19 13 13 21 19 19 24 20 20 24 10 10 15 9 9 16 5 5 13 13 13 14 2 2 14 15 15 17 6 6 9 7 7 9 8 8 10 3 3 3 4 4 5 10 10 10 27 27 31 1 1 11 11 11 11 33 33 34 12 12 12 36 36 37 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 19 20 20 21 23 23 24 25 25 24 26 26 15 16 16 16 17 17 13 18 18 14 29 29 14 18 18 17 30 30 9 11 11 9 12 12 10 22 22 4 5 21 5 21 21 27 31 32 31 32 32 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 115.9361 117.6537 117.361 124.9488 121.4005 120.4043 118.1493 123.9963 116.7627 119.2404 124.0065 116.7585 119.2349 119.1723 122.573 118.2319 120.3192 119.8381 119.8379 120.4138 117.1906 122.3709 120.1836 121.5835 118.2253 119.1518 119.3562 121.4916 117.8769 120.7165 121.4065 121.1577 123.6319 115.2103 121.18 123.6194 115.2001 125.8907 119.654 114.4358 106.7545 106.6005 110.1471 109.6889 107.9422 115.3873 112.4572 108.8524 106.9529 110.9946 110.2273 107.1359 121.685 121.6992 116.6158 109.741 108.043 109.6267 109.9087 109.616 109.8837 109.694 108.0375 109.6963 109.8727 109.6045 109.9145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 23 27 23 27 28 27 28 39 28 1 1 1 -1 -1 -2 179.6928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0979 179.9412 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 22 22 15 15 15 19 19 20 20 14 14 20 20 14 14 19 19 21 21 23 23 13 13 23 23 13 13 13 21 21 21 24 24 25 25 19 19 25 25 19 19 19 24 24 24 24 24 26 26 20 20 26 26 20 20 20 24 24 24 10 10 16 16 10 10 15 15 9 9 17 17 9 9 16 16 5 5 13 13 2 2 14 14 8 8 8 10 10 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 15 15 22 22 22 14 14 14 14 19 19 19 19 20 20 20 20 13 13 13 13 21 21 21 21 23 23 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 25 25 20 20 20 20 24 24 24 24 26 26 26 26 26 26 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 13 18 3 4 21 16 17 16 17 6 11 6 11 7 12 7 12 15 16 15 16 8 22 8 22 27 31 32 27 31 32 6 9 6 9 1 12 1 12 33 34 35 33 34 35 7 9 7 9 1 11 1 11 36 37 38 36 37 38 5 18 5 18 14 29 14 29 13 29 13 29 2 18 2 18 17 30 17 30 15 30 15 30 3 4 5 3 4 27.0552 -154.7099 -165.8324 78.943 -43.196 -92.7285 88.0704 89.3569 -89.8441 1.18 -178.9362 178.9203 -1.1959 -0.8318 179.4304 -178.5781 1.6841 -9.8218 171.948 167.6677 -10.5625 175.0284 -6.5978 -2.516 175.8579 -67.6205 55.8007 171.2409 109.9493 -126.6296 -11.1893 179.6496 -0.2309 -0.0577 -179.9383 -179.0104 0.9953 0.6902 -179.3041 118.3414 -1.4864 -121.2177 -61.3806 178.7917 59.0604 179.4597 -0.8098 -0.4265 179.304 179.5686 -0.4371 -0.5479 179.4464 120.1537 0.4001 -119.4054 -59.7382 -179.4918 60.7027 0.3788 -177.7623 178.686 0.545 177.407 -1.5725 -0.8391 -179.8186 -178.829 0.1843 0.372 179.3854 -0.5944 179.6382 -179.7994 0.4332 -177.9709 1.9272 0.2268 -179.8751 179.5109 -0.3865 -0.7222 179.3804 -27.4 88.8032 -148.1273 154.116 -89.6809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0457181766 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 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9.088186 9.219237 9.793077 7.480252 5.778269 6.507692 0.000000 C16H11F3N4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 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0.3599711 0.0873410 0.0810533 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= 704 704 704 704 704 MxSgAt= 39 MxSgA2= 39. 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= 690 RedAO= T EigKep= 1.29D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 6.01D-07 NBFU= 687 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= 704 704 704 704 704 MxSgAt= 39 MxSgA2= 39. 1 1.98362463e+00 7.64002729e-01 -3.48969056e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 9 9 9 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.017317946 0.002339590 -0.002532408 0.009638785 -0.008891999 0.007020277 -0.012872653 -0.002252337 0.004340100 0.000743385 -0.012570578 -0.012821747 -0.005423034 -0.007843493 0.012654699 -0.008474681 -0.011550912 -0.011505154 -0.007868126 0.008548949 0.013899221 -0.013795553 0.009435166 -0.004896203 -0.001086501 0.000552589 -0.000518669 0.000204779 -0.001670355 -0.001078924 0.001346938 -0.002198670 -0.003224515 0.001419688 0.002453827 0.002528243 0.003173783 -0.001032890 0.001171024 -0.005610335 0.000751588 -0.000229490 0.008675586 -0.000300239 -0.000989180 0.002869481 0.003142651 -0.003688451 -0.007426344 0.003611865 -0.003347346 -0.001327693 -0.003736438 0.004428032 0.003623800 0.002947010 0.001990601 0.003257703 -0.001165311 -0.003116876 0.005364310 -0.002009739 0.000358298 0.001490692 0.010265494 0.002268888 0.001420564 0.008214572 -0.004506916 -0.000152352 -0.000134129 0.000275351 0.002306981 -0.004984160 -0.007192117 0.002744015 0.005995038 0.006487455 0.000233675 0.002040439 -0.000653497 0.000975034 0.002200818 0.002535717 0.000093824 -0.000126571 0.000571526 -0.000114925 0.000089554 -0.000355792 0.000896978 -0.000822814 -0.000557759 -0.001540258 -0.000583246 0.000553845 0.000440128 0.001366130 -0.000675017 -0.002469824 -0.000311429 0.000408070 0.000979572 -0.000780318 0.001131197 0.000988023 -0.001230075 0.000504219 -0.002384684 -0.000411344 0.000332664 0.000451553 0.000913720 -0.001181502 -0.000110260 -0.000261952 -0.000387867 0.017317946 0.005119298 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1834.42465412832 -1834.42465617182 -0.000002043498 -1834.42465617942 -0.000000007599 -1834.42465618366 -0.000000004239 -1834.42465618478 -0.000000001120 -1834.42465618500 -0.000000000222 -1834.42465618529 -0.000000000290 -1834.42465618525 0.000000000033 -1834.42465619 8 1.828599955153e+03 -1.002248854838e+04 3.503936899724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773823575 LenY= 3773307333 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) PT207528.200S 2023-03-15T16:20:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.361774 -0.111532 -0.099249 -0.094520 -0.113465 -0.280360 -0.283587 -0.370486 0.400742 0.390621 0.029189 0.031066 -0.021413 -1.156807 -0.117177 -0.125955 -0.008273 0.083474 0.486836 0.444378 0.204502 0.210236 -1.278853 -0.377803 -0.181359 -0.175072 1.760027 -1.166579 0.192824 0.185385 0.255845 0.252936 0.201452 0.189935 0.204261 0.203768 0.188996 0.200584 0.207206 -0.00000 -88.82139 -24.72852 -24.71945 -24.71668 -19.21551 -19.13909 -19.13331 -19.13305 -14.40636 -14.40555 -14.40539 -14.40531 -10.42979 -10.35045 -10.35023 -10.32526 -10.32432 -10.28977 -10.28158 -10.25968 -10.25176 -10.25112 -10.21528 -10.20875 -10.20860 -10.20854 -10.19177 -10.18128 -7.90943 -5.87342 -5.86871 -5.86373 -1.30991 -1.25645 -1.23884 -1.13754 -1.12303 -1.09401 -1.09177 -1.03076 -1.00053 -0.98594 -0.96357 -0.89827 -0.81617 -0.81451 -0.79294 -0.78791 -0.75998 -0.74863 -0.74008 -0.71855 -0.69321 -0.67155 -0.66618 -0.65545 -0.64102 -0.63355 -0.62623 -0.60631 -0.59490 -0.57631 -0.55626 -0.54951 -0.52696 -0.52323 -0.51652 -0.50923 -0.49892 -0.49560 -0.48928 -0.48854 -0.48558 -0.48234 -0.47718 -0.47610 -0.47008 -0.46490 -0.46211 -0.45932 -0.44762 -0.44112 -0.43787 -0.43323 -0.43057 -0.42389 -0.41785 -0.41052 -0.40966 -0.39970 -0.39565 -0.38416 -0.37942 -0.34030 -0.33422 -0.31949 -0.31621 -0.31282 -0.29986 -0.29770 -0.29319 -0.28230 -0.26084 -0.25301 -0.23884 -0.06735 -0.05499 -0.04746 -0.02947 -0.01803 -0.00666 0.00368 0.00785 0.01285 0.01682 0.01988 0.02220 0.03084 0.03292 0.03414 0.03788 0.04041 0.04629 0.04791 0.05143 0.05398 0.05870 0.06105 0.06154 0.06523 0.07325 0.07434 0.07934 0.08164 0.08378 0.09077 0.09279 0.09546 0.09894 0.10336 0.10472 0.10774 0.11094 0.11197 0.11359 0.11828 0.12170 0.12225 0.12708 0.13140 0.13239 0.13605 0.13669 0.13996 0.14368 0.14560 0.14832 0.15055 0.15518 0.15581 0.15958 0.16071 0.16495 0.16725 0.17254 0.17367 0.17686 0.17708 0.18201 0.18259 0.18542 0.18823 0.18955 0.19264 0.19352 0.19890 0.20068 0.20469 0.20685 0.20806 0.20939 0.21187 0.21414 0.22020 0.22221 0.22565 0.22693 0.23134 0.23310 0.23650 0.23846 0.24248 0.24458 0.24785 0.25055 0.25472 0.25755 0.26002 0.26211 0.26291 0.26839 0.27293 0.27586 0.27711 0.28088 0.28367 0.28533 0.28867 0.29811 0.29868 0.30276 0.30477 0.30867 0.31074 0.31498 0.31749 0.31827 0.32156 0.32702 0.33089 0.33317 0.33672 0.33854 0.34325 0.34635 0.34735 0.35318 0.35492 0.35653 0.35697 0.36146 0.36633 0.37002 0.37455 0.37582 0.38191 0.38510 0.39046 0.39481 0.39954 0.40385 0.40636 0.41110 0.41265 0.41563 0.42602 0.42620 0.42959 0.43257 0.43709 0.44248 0.44849 0.45883 0.46580 0.47351 0.47412 0.47919 0.48100 0.49099 0.49750 0.50010 0.51001 0.51258 0.51666 0.51992 0.52623 0.53137 0.53684 0.55058 0.55204 0.55912 0.56546 0.57611 0.58488 0.59110 0.59627 0.59865 0.60078 0.60786 0.60935 0.61327 0.62204 0.62464 0.63203 0.63623 0.64189 0.65511 0.66201 0.66721 0.66913 0.67842 0.68752 0.69000 0.69457 0.69647 0.70329 0.70603 0.71408 0.71451 0.72117 0.72594 0.73221 0.73966 0.74302 0.74570 0.74708 0.75704 0.76393 0.76792 0.77418 0.78259 0.79101 0.79339 0.79805 0.80343 0.80700 0.81529 0.81767 0.82129 0.83515 0.84166 0.85377 0.85629 0.86503 0.87610 0.87984 0.88372 0.89503 0.89950 0.90927 0.91890 0.93228 0.93387 0.94328 0.95076 0.96316 0.97357 0.98408 0.98582 0.99466 0.99843 1.00436 1.01584 1.02576 1.03282 1.04683 1.04917 1.05258 1.06607 1.06625 1.06694 1.07926 1.08880 1.09705 1.11143 1.11475 1.12169 1.13093 1.13675 1.14313 1.14728 1.15041 1.15649 1.16413 1.17113 1.18650 1.19145 1.19587 1.20624 1.20840 1.21924 1.23711 1.24096 1.24554 1.25610 1.26178 1.26568 1.28051 1.29305 1.30279 1.30725 1.31677 1.32544 1.34472 1.35274 1.35758 1.36734 1.37435 1.39043 1.40067 1.41281 1.42424 1.42746 1.43116 1.44618 1.44636 1.44829 1.44891 1.45841 1.46058 1.46552 1.47420 1.47689 1.48402 1.49014 1.49224 1.49581 1.50152 1.51159 1.51821 1.52697 1.53490 1.54791 1.55243 1.55488 1.55832 1.56229 1.56472 1.57584 1.58725 1.59227 1.60498 1.61593 1.62212 1.62627 1.63790 1.64340 1.65062 1.66139 1.67417 1.68157 1.69326 1.69701 1.70871 1.72140 1.72892 1.73564 1.74170 1.74608 1.74998 1.76065 1.77511 1.77922 1.79244 1.79708 1.80244 1.80740 1.81152 1.83090 1.83770 1.84485 1.85815 1.87088 1.87443 1.89366 1.90395 1.91109 1.92542 1.93916 1.95234 1.96286 1.96776 1.97847 1.98986 2.00540 2.01435 2.01863 2.02568 2.03172 2.04054 2.04441 2.05021 2.06021 2.08023 2.10035 2.10594 2.11580 2.13075 2.13318 2.14599 2.15896 2.16271 2.16836 2.17665 2.19290 2.21107 2.23372 2.25145 2.26202 2.27767 2.29671 2.30391 2.32583 2.38368 2.39496 2.39630 2.43810 2.44896 2.45473 2.45795 2.46337 2.49504 2.50448 2.52797 2.53397 2.54897 2.55204 2.56378 2.57365 2.57630 2.59227 2.59635 2.60726 2.61822 2.64229 2.64926 2.65324 2.66190 2.67046 2.67231 2.67965 2.69988 2.70908 2.71451 2.72842 2.73222 2.74059 2.74474 2.75566 2.77371 2.78089 2.79141 2.80505 2.81087 2.82561 2.83772 2.85544 2.87064 2.87305 2.88493 2.88738 2.89290 2.89754 2.90447 2.91407 2.92564 2.93288 2.93906 2.94362 2.95679 2.97380 3.00433 3.01366 3.01994 3.03044 3.04203 3.05425 3.07402 3.07537 3.09370 3.13681 3.14536 3.18231 3.19802 3.26812 3.28152 3.32085 3.32749 3.33494 3.34328 3.35437 3.35872 3.36135 3.36276 3.43120 3.44799 3.46461 3.50191 3.51160 3.52278 3.52348 3.53835 3.54772 3.57421 3.59663 3.61431 3.62085 3.64654 3.66740 3.69740 3.72615 3.73880 3.74649 3.74984 3.75428 3.75669 3.76929 3.78166 3.80411 3.82424 3.84179 3.84372 3.85849 3.86878 3.90576 3.92311 3.93017 3.93886 3.95422 3.96204 3.96661 3.97012 4.00605 4.01992 4.06241 4.07309 4.11329 4.12059 4.15649 4.20427 4.21008 4.27529 4.64880 4.67441 4.69526 4.80825 4.84779 4.86590 4.88455 4.91973 4.93107 4.99909 5.04367 5.05909 5.07657 5.08714 5.11698 5.21329 5.21622 5.31173 5.37870 5.41084 5.76120 5.78878 5.79507 5.83380 6.33522 6.34764 6.36613 6.39121 6.41837 6.49254 6.56396 6.74850 6.78498 8.02402 17.33881 17.42205 17.58423 23.53311 23.56441 23.58323 23.67200 23.83914 23.84888 23.86019 23.90704 23.91244 23.93155 23.95113 23.95245 24.01666 24.08113 24.16193 25.13273 35.53484 35.54288 35.56261 35.59049 49.91997 50.00780 50.03020 50.04964 66.76967 66.80279 66.81349 189.20841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.379777 -0.121310 -0.098952 -0.115155 -0.117695 -0.284712 -0.279509 -0.363125 0.424292 0.380338 0.023617 0.032125 0.023096 -1.203957 -0.157568 -0.105316 0.021340 0.138181 0.446802 0.425839 0.163069 0.212679 -1.297619 -0.334674 -0.178557 -0.169073 1.797598 -1.176666 0.195460 0.188733 0.255213 0.253574 0.204279 0.190509 0.202455 0.203144 0.189969 0.203251 0.208098 -0.00000 2.07300173e+00 8.38801661e-01 -3.11665627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2690 2.1320 -0.7922 5.7390 -216.0918 -162.3144 -163.4120 1.7193 -2.6364 -3.4868 -35.4857 18.2917 17.1941 1.7193 -2.6364 -3.4868 115.1715 3.8283 -9.0920 3.9093 -50.0144 40.8629 -6.9709 -1.9615 27.9070 24.7613 -15437.1204 -2270.4686 -1287.4041 109.9492 -26.9279 110.4631 79.5889 3.8343 -29.9502 -2550.7109 -2238.1389 -587.6251 125.6106 -25.7194 3.3372 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.4246562 3.211E-9 6.782E-6 -26.4130878,13.8299114,12.5831764,1.2277695,-1.6457734,-2.5607805 C01 [X(C16H11F3N4O4S1)] 2.0686934 0.8575872 -0.2882908 0.000002528 -0.000006415 0.000001209 0.000003507 -0.000005210 0.000006690 0.000003306 0.000008795 -0.000005236 0.000000190 0.000020649 0.000014647 0.000004647 0.000001051 0.000004237 -0.000001919 -0.000001483 0.000005614 -0.000000588 -0.000001514 -0.000002179 -0.000001279 0.000006036 -0.000004195 -0.000000075 -0.000003472 0.000002937 -0.000007771 -0.000005630 0.000002848 -0.000006473 -0.000000199 0.000012261 -0.000001535 -0.000009552 -0.000010298 -0.000010826 0.000002074 -0.000002429 0.000007556 -0.000002237 0.000000845 -0.000002633 0.000012774 -0.000004871 0.000002900 0.000002636 0.000000484 -0.000017277 0.000010975 -0.000004531 0.000000759 -0.000003535 0.000004658 0.000006245 0.000001595 -0.000000840 0.000000685 -0.000003945 0.000000084 0.000016191 0.000002492 -0.000005591 -0.000020657 0.000000116 -0.000026861 0.000006567 0.000011800 -0.000007760 -0.000007302 -0.000010866 0.000013447 0.000002569 -0.000011404 -0.000001859 0.000003119 0.000001556 0.000008138 0.000007570 0.000005743 -0.000003402 0.000003006 0.000001131 -0.000005611 0.000001277 -0.000000560 -0.000001820 -0.000005136 0.000004516 -0.000000188 0.000003364 0.000001043 -0.000002819 0.000005047 0.000003461 -0.000003901 0.000000428 -0.000009000 0.000004544 -0.000000160 -0.000005616 0.000005044 -0.000002969 -0.000006267 0.000004988 -0.000001867 -0.000004651 0.000002894 0.000001184 -0.000002927 0.000000267 0.000001614 -0.000006564 0.000003100 0.000004208 0.000002604 -0.000004545 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0882,.4568,-.5018;.8685,-2.333,1.663;-5.7644,-.815,.5882;-4.5727,-1.6739,-1.026;-3.6609,-1.2076,.9731;1.7625,-1.6741,-1.6962;1.7805,1.1346,1.877;-5.2025,1.3248,-.9165;1.755,-.2541,.0779;-2.9524,.951,-.6461;3.7448,-.6763,-1.0988;3.7509,.7912,.7461;-1.9496,.1107,-.1056;.3532,-.4933,.2773;-2.3257,-.9643,.7074;-.5901,.3306,-.3207;-.0601,-1.5434,1.0854;-1.3993,-1.7998,1.3067;2.3832,-.9275,-.9661;2.3921,.6012,.9734;-4.2718,.6273,-.559;-4.5486,-.7798,.0216;-2.5903,2.2388,-1.2756;4.4586,.1788,-.2752;4.4448,-1.3715,-2.1959;4.457,1.7039,1.6655;-2.0735,3.2052,-.311;-1.6419,3.9988,.4813;-.2394,1.1462,-.9363;-1.7202,-2.6248,1.9289;-1.864,2.0516,-2.0695;-3.4917,2.6251,-1.7497;4.8553,-.6409,-2.8916;3.726,-2.0037,-2.7057;5.25,-1.9805,-1.788;5.2568,1.1669,2.1732;3.7396,2.07,2.3919;4.8757,2.5382,1.1046;-1.261,4.7024,1.1868; Gaussian 16 GINC-BELVIS18 APULGAR Optimization trifludimoxazin CONF6 octanol EM64L-G16RevC.01 111 C1[X(C16H11F3N4O4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0882,.4568,-.5018;.8685,-2.333,1.663;-5.7644,-.815,.5882;-4.5727,-1.6739,-1.026;-3.6609,-1.2076,.9731;1.7625,-1.6741,-1.6962;1.7805,1.1346,1.877;-5.2025,1.3248,-.9165;1.755,-.2541,.0779;-2.9524,.951,-.6461;3.7448,-.6763,-1.0988;3.7509,.7912,.7461;-1.9496,.1107,-.1056;.3532,-.4933,.2773;-2.3257,-.9643,.7074;-.5901,.3306,-.3207;-.0601,-1.5434,1.0854;-1.3993,-1.7998,1.3067;2.3832,-.9275,-.9661;2.3921,.6012,.9734;-4.2718,.6273,-.559;-4.5486,-.7798,.0216;-2.5903,2.2388,-1.2756;4.4586,.1788,-.2752;4.4448,-1.3715,-2.1959;4.457,1.7039,1.6655;-2.0735,3.2052,-.311;-1.6419,3.9988,.4813;-.2394,1.1462,-.9363;-1.7202,-2.6248,1.9289;-1.864,2.0516,-2.0695;-3.4917,2.6251,-1.7497;4.8553,-.6409,-2.8916;3.726,-2.0037,-2.7057;5.25,-1.9805,-1.788;5.2568,1.1669,2.1732;3.7396,2.07,2.3919;4.8757,2.5382,1.1046;-1.261,4.7024,1.1868; Optimization trifludimoxazin CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/trifludimoxazin/gaussian/octanol/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 21 23 23 23 25 25 25 26 26 26 27 28 24 17 22 22 15 22 19 20 21 14 19 20 13 21 23 19 24 25 20 24 26 15 16 16 17 18 29 18 30 22 27 31 32 33 34 35 36 37 38 28 39 1.6686 1.3488 1.3418 1.3776 1.3829 1.3697 1.2148 1.2145 1.2167 1.4359 1.3922 1.3926 1.4156 1.3613 1.4784 1.3909 1.3853 1.4754 1.3907 1.3852 1.4754 1.3994 1.3938 1.3879 1.388 1.384 1.0803 1.3813 1.082 1.5472 1.4599 1.0922 1.0893 1.0892 1.0846 1.0888 1.0889 1.0846 1.089 1.2016 1.0667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 14 14 19 13 13 21 19 19 24 20 20 24 10 10 15 9 9 16 5 5 13 13 13 14 2 2 14 15 15 17 6 6 9 7 7 9 8 8 10 3 3 3 4 4 5 10 10 10 27 27 31 1 1 11 11 11 11 33 33 34 12 12 12 36 36 37 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 19 20 20 21 23 23 24 25 25 24 26 26 15 16 16 16 17 17 13 18 18 14 29 29 14 18 18 17 30 30 9 11 11 9 12 12 10 22 22 4 5 21 5 21 21 27 31 32 31 32 32 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 115.9361 117.6537 117.361 124.9488 121.4005 120.4043 118.1493 123.9963 116.7627 119.2404 124.0065 116.7585 119.2349 119.1723 122.573 118.2319 120.3192 119.8381 119.8379 120.4138 117.1906 122.3709 120.1836 121.5835 118.2253 119.1518 119.3562 121.4916 117.8769 120.7165 121.4065 121.1577 123.6319 115.2103 121.18 123.6194 115.2001 125.8907 119.654 114.4358 106.7545 106.6005 110.1471 109.6889 107.9422 115.3873 112.4572 108.8524 106.9529 110.9946 110.2273 107.1359 121.685 121.6992 116.6158 109.741 108.043 109.6267 109.9087 109.616 109.8837 109.694 108.0375 109.6963 109.8727 109.6045 109.9145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 23 27 23 27 27 28 27 28 28 39 28 39 1 1 1 1 -1 -1 -2 -2 179.6928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0979 179.9412 180.1411 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 22 22 15 15 15 19 19 20 20 14 14 20 20 14 14 19 19 21 21 23 23 13 13 23 23 13 13 13 21 21 21 24 24 25 25 19 19 25 25 19 19 19 24 24 24 24 24 26 26 20 20 26 26 20 20 20 24 24 24 10 10 16 16 10 10 15 15 9 9 17 17 9 9 16 16 5 5 13 13 2 2 14 14 8 8 8 10 10 10 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 15 15 22 22 22 14 14 14 14 19 19 19 19 20 20 20 20 13 13 13 13 21 21 21 21 23 23 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 25 25 20 20 20 20 24 24 24 24 26 26 26 26 26 26 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 13 18 3 4 21 16 17 16 17 6 11 6 11 7 12 7 12 15 16 15 16 8 22 8 22 27 31 32 27 31 32 6 9 6 9 1 12 1 12 33 34 35 33 34 35 7 9 7 9 1 11 1 11 36 37 38 36 37 38 5 18 5 18 14 29 14 29 13 29 13 29 2 18 2 18 17 30 17 30 15 30 15 30 3 4 5 3 4 5 27.0552 -154.7099 -165.8324 78.943 -43.196 -92.7285 88.0704 89.3569 -89.8441 1.18 -178.9362 178.9203 -1.1959 -0.8318 179.4304 -178.5781 1.6841 -9.8218 171.948 167.6677 -10.5625 175.0284 -6.5978 -2.516 175.8579 -67.6205 55.8007 171.2409 109.9493 -126.6296 -11.1893 179.6496 -0.2309 -0.0577 -179.9383 -179.0104 0.9953 0.6902 -179.3041 118.3414 -1.4864 -121.2177 -61.3806 178.7917 59.0604 179.4597 -0.8098 -0.4265 179.304 179.5686 -0.4371 -0.5479 179.4464 120.1537 0.4001 -119.4054 -59.7382 -179.4918 60.7027 0.3788 -177.7623 178.686 0.545 177.407 -1.5725 -0.8391 -179.8186 -178.829 0.1843 0.372 179.3854 -0.5944 179.6382 -179.7994 0.4332 -177.9709 1.9272 0.2268 -179.8751 179.5109 -0.3865 -0.7222 179.3804 -27.4 88.8032 -148.1273 154.116 -89.6809 33.3886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00107 0.00221 0.00359 0.00478 0.00549 0.00665 0.00732 0.00746 0.00833 0.00907 0.00928 0.01100 0.01566 0.01704 0.01736 0.01850 0.02111 0.02241 0.02399 0.02926 0.03230 0.03503 0.04412 0.04426 0.04629 0.04819 0.05151 0.05843 0.05862 0.05999 0.06019 0.06434 0.06866 0.07080 0.08768 0.10032 0.10377 0.12143 0.12264 0.12671 0.12734 0.13514 0.15389 0.16406 0.17306 0.17406 0.17531 0.17738 0.17779 0.17859 0.17873 0.17991 0.19222 0.19517 0.19700 0.20433 0.20739 0.21069 0.21317 0.21444 0.21724 0.22280 0.22331 0.22435 0.22645 0.24857 0.26272 0.26670 0.27417 0.28219 0.28891 0.30416 0.30770 0.31681 0.31786 0.32487 0.33084 0.33847 0.34011 0.34235 0.34250 0.34597 0.34707 0.34820 0.35153 0.35807 0.35888 0.36371 0.36623 0.37214 0.37398 0.38919 0.40256 0.40421 0.41589 0.43061 0.44999 0.46411 0.46820 0.47079 0.48085 0.48626 0.50069 0.51737 0.52842 0.54572 0.79871 0.80225 0.82034 1.09081 Angle between quadratic step and forces= 78.16 degrees. 1 2 0.00010339 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.15329 2.54893 2.53555 2.60323 2.61333 2.58844 2.29559 2.29505 2.29924 2.71347 2.63080 2.63172 2.67515 2.57252 2.79376 2.62849 2.61782 2.78817 2.62810 2.61763 2.78815 2.64442 2.63392 2.62281 2.62301 2.61529 2.04151 2.61035 2.04475 2.92375 2.75886 2.06396 2.05848 2.05820 2.04952 2.05758 2.05779 2.04954 2.05798 2.27073 2.01580 2.02347 2.05345 2.04834 2.18077 2.11884 2.10145 2.06209 2.16414 2.03789 2.08114 2.16432 2.03782 2.08104 2.07995 2.13930 2.06354 2.09997 2.09157 2.09157 2.10162 2.04536 2.13578 2.09760 2.12203 2.06342 2.07959 2.08316 2.12043 2.05734 2.10690 2.11894 2.11460 2.15778 2.01080 2.11499 2.15757 2.01062 2.19721 2.08836 1.99728 1.86322 1.86053 1.92243 1.91443 1.88395 2.01389 1.96275 1.89983 1.86668 1.93722 1.92383 1.86987 2.12380 2.12405 2.03533 1.91534 1.88571 1.91335 1.91827 1.91316 1.91783 1.91452 1.88561 1.91456 1.91764 1.91296 1.91837 3.13623 3.14330 3.14057 3.14405 0.47220 -2.70020 -2.89432 1.37782 -0.75391 -1.61842 1.53712 1.55957 -1.56808 0.02059 -3.12303 3.12275 -0.02087 -0.01452 3.13165 -3.11678 0.02939 -0.17142 3.00106 2.92635 -0.18435 3.05482 -0.11515 -0.04391 3.06930 -1.18020 0.97391 2.98872 1.91898 -2.21010 -0.19529 3.13548 -0.00403 -0.00101 -3.14052 -3.12432 0.01737 0.01205 -3.12945 2.06545 -0.02594 -2.11565 -1.07129 3.12050 1.03080 3.13216 -0.01413 -0.00744 3.12945 3.13406 -0.00763 -0.00956 3.13193 2.09708 0.00698 -2.08402 -1.04263 -3.13272 1.05946 0.00661 -3.10254 3.11866 0.00951 3.09634 -0.02745 -0.01464 -3.13843 -3.12116 0.00322 0.00649 3.13087 -0.01038 3.13528 -3.13809 0.00756 -3.10618 0.03364 0.00396 -3.13941 3.13306 -0.00675 -0.01261 3.13078 -0.47822 1.54991 -2.58531 2.68983 -1.56523 0.58274 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00010 -0.00001 0.00006 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00004 -0.00000 -0.00002 0.00000 0.00006 0.00004 0.00003 0.00013 0.00015 0.00002 0.00004 0.00003 0.00008 0.00015 0.00020 0.00004 0.00006 -0.00008 -0.00005 -0.00007 -0.00006 -0.00004 -0.00003 0.00004 0.00007 0.00001 0.00003 0.00007 0.00008 0.00009 0.00010 0.00012 0.00012 -0.00014 -0.00019 -0.00003 -0.00007 0.00012 0.00004 0.00000 -0.00008 -0.00036 -0.00036 -0.00036 -0.00025 -0.00025 -0.00025 -0.00009 -0.00011 0.00000 -0.00002 0.00004 0.00012 -0.00005 0.00003 -0.00026 -0.00026 -0.00026 -0.00017 -0.00017 -0.00017 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00003 -0.00003 -0.00009 -0.00005 -0.00006 0.00001 0.00004 -0.00001 -0.00010 -0.00001 0.00006 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00004 -0.00000 -0.00002 0.00000 0.00006 0.00004 0.00003 0.00013 0.00015 0.00002 0.00004 0.00003 0.00008 0.00015 0.00020 0.00004 0.00006 -0.00008 -0.00005 -0.00007 -0.00006 -0.00004 -0.00003 0.00004 0.00007 0.00001 0.00003 0.00007 0.00008 0.00009 0.00010 0.00012 0.00012 -0.00014 -0.00019 -0.00003 -0.00007 0.00012 0.00004 0.00000 -0.00008 -0.00036 -0.00036 -0.00036 -0.00025 -0.00025 -0.00025 -0.00009 -0.00011 0.00000 -0.00002 0.00004 0.00012 -0.00005 0.00003 -0.00026 -0.00026 -0.00026 -0.00017 -0.00017 -0.00017 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00003 -0.00003 -0.00009 -0.00005 -0.00006 3.15330 2.54896 2.53554 2.60313 2.61332 2.58850 2.29559 2.29504 2.29925 2.71346 2.63080 2.63170 2.67514 2.57249 2.79380 2.62847 2.61782 2.78820 2.62810 2.61760 2.78818 2.64441 2.63393 2.62281 2.62301 2.61531 2.04151 2.61034 2.04475 2.92374 2.75886 2.06396 2.05848 2.05820 2.04952 2.05757 2.05779 2.04954 2.05797 2.27072 2.01580 2.02347 2.05345 2.04833 2.18076 2.11884 2.10144 2.06210 2.16414 2.03788 2.08115 2.16432 2.03781 2.08105 2.07995 2.13930 2.06353 2.09998 2.09158 2.09155 2.10162 2.04536 2.13578 2.09761 2.12202 2.06342 2.07957 2.08315 2.12045 2.05733 2.10691 2.11895 2.11459 2.15780 2.01080 2.11499 2.15757 2.01062 2.19722 2.08832 1.99731 1.86324 1.86051 1.92243 1.91443 1.88397 2.01387 1.96274 1.89982 1.86667 1.93724 1.92383 1.86988 2.12379 2.12406 2.03533 1.91535 1.88570 1.91333 1.91827 1.91316 1.91784 1.91452 1.88560 1.91455 1.91765 1.91296 1.91838 3.13627 3.14330 3.14061 3.14405 0.47219 -2.70019 -2.89427 1.37786 -0.75388 -1.61829 1.53727 1.55959 -1.56804 0.02063 -3.12295 3.12290 -0.02068 -0.01448 3.13172 -3.11685 0.02934 -0.17149 3.00100 2.92632 -0.18438 3.05486 -0.11509 -0.04390 3.06933 -1.18013 0.97399 2.98880 1.91908 -2.20999 -0.19517 3.13534 -0.00422 -0.00103 -3.14059 -3.12420 0.01741 0.01205 -3.12952 2.06509 -0.02630 -2.11600 -1.07154 3.12025 1.03055 3.13207 -0.01425 -0.00744 3.12942 3.13410 -0.00751 -0.00962 3.13196 2.09682 0.00672 -2.08428 -1.04280 -3.13290 1.05929 0.00664 -3.10253 3.11868 0.00951 3.09633 -0.02748 -0.01464 -3.13845 -3.12115 0.00325 0.00648 3.13088 -0.01038 3.13528 -3.13808 0.00758 -3.10619 0.03362 0.00396 -3.13940 3.13305 -0.00676 -0.01262 3.13076 -0.47829 1.54988 -2.58534 2.68974 -1.56528 0.58269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.000465 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.587476e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 21 23 23 23 25 25 25 26 26 26 27 28 24 17 22 22 15 22 19 20 21 14 19 20 13 21 23 19 24 25 20 24 26 15 16 16 17 18 29 18 30 22 27 31 32 33 34 35 36 37 38 28 39 1.6686 1.3488 1.3418 1.3776 1.3829 1.3697 1.2148 1.2145 1.2167 1.4359 1.3922 1.3926 1.4156 1.3613 1.4784 1.3909 1.3853 1.4754 1.3907 1.3852 1.4754 1.3994 1.3938 1.3879 1.388 1.384 1.0803 1.3813 1.082 1.5472 1.4599 1.0922 1.0893 1.0892 1.0846 1.0888 1.0889 1.0846 1.089 1.2016 1.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 14 14 19 13 13 21 19 19 24 20 20 24 10 10 15 9 9 16 5 5 13 13 13 14 2 2 14 15 15 17 6 6 9 7 7 9 8 8 10 3 3 3 4 4 5 10 10 10 27 27 31 1 1 11 11 11 11 33 33 34 12 12 12 36 36 37 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 22 19 20 20 21 23 23 24 25 25 24 26 26 15 16 16 16 17 17 13 18 18 14 29 29 14 18 18 17 30 30 9 11 11 9 12 12 10 22 22 4 5 21 5 21 21 27 31 32 31 32 32 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 115.9361 117.6537 117.361 124.9488 121.4005 120.4043 118.1493 123.9963 116.7627 119.2404 124.0065 116.7585 119.2349 119.1723 122.573 118.2319 120.3192 119.8381 119.8379 120.4138 117.1906 122.3709 120.1836 121.5835 118.2253 119.1518 119.3562 121.4916 117.8769 120.7165 121.4065 121.1577 123.6319 115.2103 121.18 123.6194 115.2001 125.8907 119.654 114.4358 106.7545 106.6005 110.1471 109.6889 107.9422 115.3873 112.4572 108.8524 106.9529 110.9946 110.2273 107.1359 121.685 121.6992 116.6158 109.741 108.043 109.6267 109.9087 109.616 109.8837 109.694 108.0375 109.6963 109.8727 109.6045 109.9145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 23 27 23 27 28 27 28 39 28 1 1 1 -1 -1 -2 179.6928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0979 179.9412 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 22 22 15 15 15 19 19 20 20 14 14 20 20 14 14 19 19 21 21 23 23 13 13 23 23 13 13 13 21 21 21 24 24 25 25 19 19 25 25 19 19 19 24 24 24 24 24 26 26 20 20 26 26 20 20 20 24 24 24 10 10 16 16 10 10 15 15 9 9 17 17 9 9 16 16 5 5 13 13 2 2 14 14 8 8 8 10 10 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 15 15 22 22 22 14 14 14 14 19 19 19 19 20 20 20 20 13 13 13 13 21 21 21 21 23 23 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 25 25 20 20 20 20 24 24 24 24 26 26 26 26 26 26 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 13 18 3 4 21 16 17 16 17 6 11 6 11 7 12 7 12 15 16 15 16 8 22 8 22 27 31 32 27 31 32 6 9 6 9 1 12 1 12 33 34 35 33 34 35 7 9 7 9 1 11 1 11 36 37 38 36 37 38 5 18 5 18 14 29 14 29 13 29 13 29 2 18 2 18 17 30 17 30 15 30 15 30 3 4 5 3 4 27.0552 -154.7099 -165.8324 78.943 -43.196 -92.7285 88.0704 89.3569 -89.8441 1.18 -178.9362 178.9203 -1.1959 -0.8318 179.4304 -178.5781 1.6841 -9.8218 171.948 167.6677 -10.5625 175.0284 -6.5978 -2.516 175.8579 -67.6205 55.8007 171.2409 109.9493 -126.6296 -11.1893 179.6496 -0.2309 -0.0577 -179.9383 -179.0104 0.9953 0.6902 -179.3041 118.3414 -1.4864 -121.2177 -61.3806 178.7917 59.0604 179.4597 -0.8098 -0.4265 179.304 179.5686 -0.4371 -0.5479 179.4464 120.1537 0.4001 -119.4054 -59.7382 -179.4918 60.7027 0.3788 -177.7623 178.686 0.545 177.407 -1.5725 -0.8391 -179.8186 -178.829 0.1843 0.372 179.3854 -0.5944 179.6382 -179.7994 0.4332 -177.9709 1.9272 0.2268 -179.8751 179.5109 -0.3865 -0.7222 179.3804 -27.4 88.8032 -148.1273 154.116 -89.6809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 718 A 690 A 690 1110 718 105 105 2855.5660983528 39 39 39 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 -0.0453029588 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.301939 0.000000 11.970350 6.888701 0.000000 10.884412 6.105107 2.182582 0.000000 9.999545 4.717864 2.174085 2.246185 0.000000 4.967784 3.537969 7.912659 6.370570 6.062662 0.000000 4.967389 3.591814 7.898487 7.528501 5.992597 4.544928 0.000000 11.331614 7.542540 2.675568 3.066069 3.515625 7.623136 7.523405 0.000000 4.429291 2.760380 7.557460 6.578317 5.571535 2.272396 2.272828 7.203338 0.000000 9.055298 5.542217 3.542528 3.108093 2.789835 5.497696 5.366560 2.296862 4.912866 0.000000 2.670528 4.318029 9.658659 8.377471 7.708419 2.298272 3.999147 9.170141 2.349983 6.906959 0.000000 2.670623 4.348465 9.651159 8.860022 7.679937 3.999499 2.297703 9.122069 2.350082 6.848234 2.357358 0.000000 8.054988 4.128083 3.986350 3.303533 2.414547 4.415340 4.346479 3.565528 3.726982 1.415630 5.833688 5.803760 0.000000 5.865143 2.360088 6.133917 5.230462 4.136123 2.697253 2.691791 5.966279 1.435908 3.723722 3.664722 3.662480 2.411285 0.000000 8.618369 3.604081 3.443936 2.925320 1.382914 4.795273 4.757522 4.019072 4.189589 2.427642 6.340103 6.325240 1.399366 2.753837 0.000000 6.681997 3.627302 5.376919 4.514073 3.670081 3.383164 3.331041 4.755753 2.449557 2.463993 4.517857 4.493846 1.393809 1.387932 2.397126 0.000000 6.657499 1.348833 5.771999 4.983861 3.618160 3.328102 3.344531 6.219171 2.443728 4.193550 4.472183 4.482121 2.779327 1.388037 2.368784 2.402094 0.000000 8.026571 2.356746 4.532059 3.940548 2.361544 4.362313 4.364253 5.400888 3.721325 3.713834 5.788837 5.792415 2.438712 2.416168 1.383954 2.800308 1.381335 0.000000 3.982324 3.343925 8.295261 6.996117 6.353750 1.214773 3.563507 7.913140 1.392161 5.665707 1.390939 2.784976 4.537774 2.419822 4.997606 3.292436 3.249308 4.498198 0.000000 3.982290 3.377308 8.287440 7.594919 6.317475 3.563728 1.214486 7.859580 1.392644 5.595449 2.784959 1.390730 4.500527 2.416486 4.977895 3.262139 3.259654 4.500069 2.469578 0.000000 10.361607 6.334316 2.371521 2.367409 2.467215 6.557676 6.543803 1.216707 6.124122 1.361318 8.139860 8.129827 2.421842 4.831795 2.815044 3.701310 5.015433 4.197963 6.846363 6.837879 0.000000 10.721260 5.869552 1.341755 1.377569 1.369744 6.601579 6.867637 2.395180 6.325712 2.447349 8.369413 8.477899 2.750327 4.916859 2.333584 4.125512 4.675603 3.551029 7.003395 7.140482 1.547181 0.000000 8.893320 6.442012 4.782687 4.393363 4.252039 5.868107 5.501064 2.790670 5.189231 1.478396 6.975852 6.811284 2.511583 4.305818 3.776541 2.924656 5.126515 4.939289 5.903974 5.706477 2.436756 3.824867 0.000000 1.668648 4.791034 10.307350 9.249912 8.331036 3.566704 3.566154 9.749907 2.760729 7.460354 1.385293 1.385190 6.410749 4.196531 6.949745 5.051192 5.023536 6.382151 2.451226 2.451068 8.746520 9.062919 7.411551 0.000000 2.985448 5.348426 10.596647 9.098168 8.704741 2.745234 5.474251 10.098393 3.695152 7.906681 1.475437 3.716698 6.888761 4.861019 7.378054 5.636002 5.575965 6.826822 2.441282 4.260259 9.091493 9.281698 7.960802 2.468349 0.000000 2.985540 5.401243 10.582129 10.009492 8.651964 5.474654 2.744576 10.005808 3.695292 7.798062 3.716679 1.475428 6.835116 4.857514 7.351367 5.595018 5.593378 6.833809 4.260293 2.441044 9.071903 9.485361 7.655094 2.468185 4.936406 0.000000 8.614121 6.574417 5.531133 5.528415 4.862219 6.359296 4.891591 3.700468 5.174457 2.442538 7.038352 6.392805 3.103722 4.462452 4.299502 3.234718 5.343472 5.302944 6.113090 5.326489 3.396988 4.702892 1.459928 7.199136 8.184535 6.986221 0.000000 8.559657 6.913035 6.338682 6.560628 5.605753 6.965170 4.675968 4.667136 5.457949 3.503910 7.305479 6.280246 3.944128 4.919455 5.015130 3.899368 5.795111 5.862081 6.524196 5.297080 4.400607 5.612075 2.661535 7.237450 8.547283 6.623123 1.201617 0.000000 6.379811 4.481939 6.057735 5.170999 4.570852 3.541012 3.463262 4.966402 2.639452 2.735529 4.384187 4.344919 2.164959 2.124079 3.392477 1.080320 3.369442 3.880066 3.343448 3.296704 4.083195 4.816304 2.614580 4.841819 5.465044 5.397752 2.827445 3.480572 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8.993971 6.474246 2.268330 1.066716 4.265935 7.379013 4.241948 4.232516 9.088186 9.219237 9.793077 7.480252 5.778269 6.507692 0.000000 C16H11F3N4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 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0.3599711 0.0873410 0.0810533 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= 690 RedAO= T EigKep= 1.29D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 6.01D-07 NBFU= 687 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= 704 704 704 704 704 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1834.42465618532 -1834.42465619 1 1.828599953021e+03 -1.002248854339e+04 3.503936896872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773823575 LenY= 3773307333 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12113 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 740000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.11D-14 1.00D-09 XBig12= 3.89D+02 1.03D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 7.33D+01 1.26D+00. 117 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 6.61D-01 8.74D-02. 117 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 5.89D-03 7.85D-03. 117 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 2.34D-05 4.14D-04. 112 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 5.31D-08 1.71D-05. 69 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 1.03D-10 6.11D-07. 3 vectors produced by pass 7 Test12= 6.11D-14 1.00D-09 XBig12= 1.38D-13 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 769 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 336.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.872 12.931 293.273 3.043 10.095 267.940 488.105 14.188 333.770 5.125 10.352 317.510 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT130928.400S 2023-03-15T18:37:25.000 -88.82139 -24.72852 -24.71945 -24.71668 -19.21551 -19.13909 -19.13331 -19.13305 -14.40636 -14.40555 -14.40539 -14.40531 -10.42979 -10.35045 -10.35023 -10.32526 -10.32432 -10.28977 -10.28158 -10.25968 -10.25176 -10.25112 -10.21528 -10.20875 -10.20860 -10.20854 -10.19177 -10.18128 -7.90943 -5.87342 -5.86871 -5.86373 -1.30991 -1.25645 -1.23884 -1.13754 -1.12303 -1.09401 -1.09177 -1.03076 -1.00053 -0.98594 -0.96357 -0.89827 -0.81617 -0.81451 -0.79294 -0.78791 -0.75998 -0.74863 -0.74008 -0.71855 -0.69321 -0.67155 -0.66618 -0.65545 -0.64102 -0.63355 -0.62623 -0.60631 -0.59490 -0.57631 -0.55626 -0.54951 -0.52696 -0.52323 -0.51652 -0.50923 -0.49892 -0.49560 -0.48928 -0.48854 -0.48558 -0.48234 -0.47718 -0.47610 -0.47008 -0.46490 -0.46211 -0.45932 -0.44762 -0.44112 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3.51160 3.52278 3.52348 3.53835 3.54772 3.57421 3.59663 3.61431 3.62085 3.64654 3.66740 3.69740 3.72615 3.73880 3.74649 3.74984 3.75428 3.75669 3.76929 3.78166 3.80411 3.82424 3.84179 3.84372 3.85849 3.86878 3.90576 3.92311 3.93017 3.93886 3.95422 3.96204 3.96661 3.97012 4.00605 4.01992 4.06241 4.07309 4.11329 4.12059 4.15649 4.20427 4.21008 4.27529 4.64880 4.67441 4.69526 4.80825 4.84779 4.86590 4.88455 4.91973 4.93107 4.99909 5.04367 5.05909 5.07657 5.08714 5.11698 5.21329 5.21622 5.31173 5.37870 5.41084 5.76120 5.78878 5.79507 5.83380 6.33522 6.34764 6.36613 6.39121 6.41837 6.49254 6.56396 6.74850 6.78498 8.02402 17.33881 17.42205 17.58423 23.53311 23.56441 23.58323 23.67200 23.83914 23.84888 23.86019 23.90704 23.91244 23.93155 23.95113 23.95245 24.01666 24.08113 24.16193 25.13273 35.53484 35.54288 35.56261 35.59049 49.91997 50.00780 50.03020 50.04964 66.76967 66.80279 66.81349 189.20841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.379777 -0.121310 -0.098952 -0.115155 -0.117694 -0.284712 -0.279509 -0.363124 0.424292 0.380338 0.023617 0.032124 0.023096 -1.203957 -0.157568 -0.105316 0.021340 0.138181 0.446802 0.425839 0.163069 0.212679 -1.297619 -0.334674 -0.178557 -0.169073 1.797598 -1.176665 0.195460 0.188733 0.255213 0.253574 0.204279 0.190509 0.202455 0.203144 0.189969 0.203251 0.208098 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S F F F O O O O N N N N C C C C C C C C C C C C C C C C -0.379777 -0.121310 -0.098952 -0.115155 -0.117694 -0.284712 -0.279509 -0.363124 0.424292 0.380338 0.023617 0.032124 0.023096 -1.203957 -0.157568 0.090144 0.021340 0.326914 0.446802 0.425839 0.163069 0.212679 -0.788831 -0.334674 0.418687 0.427291 1.797598 -0.968567 -0.00000 2.07300126e+00 8.38801587e-01 -3.11665338e-01 4.47872237e+02 1.29308229e+01 2.93273469e+02 3.04333723e+00 1.00948689e+01 2.67940416e+02 -6.9651 -5.1738 -0.0016 -0.0016 0.0007 10.8507 21.3872 25.3583 26.1628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0945 24.3898 25.6415 39.0277 56.7776 58.9227 60.5588 66.8215 69.4389 96.9162 121.2261 154.6028 162.2373 171.8641 195.3314 215.2405 235.1561 240.4775 261.3984 294.8101 295.1692 303.8731 327.2383 333.7195 346.1307 358.3403 377.4213 391.9563 400.9551 416.6097 420.4932 435.9150 443.4005 459.0178 468.0936 488.8051 500.0145 565.2390 579.0523 592.4419 617.1873 632.9677 669.7159 686.1557 695.1808 703.0294 713.9728 734.0840 738.6182 748.3570 755.6283 763.2052 766.5886 788.6018 832.4637 869.4391 888.9478 900.2129 949.1827 959.4255 962.1781 995.1746 1025.0256 1037.1932 1067.0355 1122.0449 1129.7969 1148.7995 1149.3686 1173.7922 1174.5495 1192.1691 1213.1555 1252.7760 1256.3802 1262.4363 1289.9365 1301.1118 1324.6351 1340.5840 1363.0505 1393.5914 1394.3501 1417.3658 1424.3287 1462.6777 1473.0458 1474.7505 1478.2182 1480.4988 1481.7362 1483.0864 1496.9676 1544.2103 1649.1242 1664.5577 1688.3805 1728.3567 1749.3285 2220.3500 3070.0456 3075.6095 3075.6926 3125.9220 3146.7569 3147.6512 3191.4629 3192.5348 3218.0688 3230.2911 3439.8762 9.6236 6.2651 9.4317 5.2327 8.4262 4.4811 4.4482 7.6115 12.3580 6.2805 7.7007 1.7489 1.1219 8.1673 7.5271 2.2002 8.9676 7.8992 7.7029 4.7696 5.8516 10.8475 6.0297 10.3901 5.5525 3.7900 3.4515 10.4694 7.0371 8.3397 4.2913 7.6919 8.5387 7.5082 7.9664 3.7915 7.5515 8.0769 9.9396 10.8873 9.5784 10.8415 7.9937 9.0526 1.2645 5.0143 6.8793 5.3483 1.2859 11.5773 11.7932 4.5262 10.0910 8.8334 5.6543 1.6573 4.1787 1.4798 3.4747 6.6138 3.8863 4.4518 7.1468 3.4794 2.2858 2.0885 7.0298 1.2962 1.3012 4.6207 2.3649 3.8735 10.9625 5.4918 5.5655 2.8568 1.4054 2.4319 3.4106 6.3462 3.4302 3.4163 1.7140 5.4011 3.8866 1.2707 1.5026 1.5904 2.2681 1.0426 1.0387 1.0648 1.2663 3.6430 10.2181 7.3200 12.0070 12.0218 11.7755 5.7626 1.0665 1.0344 1.0345 1.0976 1.1071 1.1072 1.1023 1.1020 1.0944 1.0923 1.1693 0.0025 0.0022 0.0037 0.0047 0.0160 0.0092 0.0096 0.0200 0.0351 0.0348 0.0667 0.0246 0.0174 0.1421 0.1692 0.0601 0.2922 0.2691 0.3101 0.2442 0.3004 0.5902 0.3804 0.6818 0.3919 0.2867 0.2897 0.9477 0.6666 0.8528 0.4471 0.8612 0.9891 0.9321 1.0284 0.5337 1.1124 1.5204 1.9636 2.2514 2.1497 2.5592 2.1124 2.5111 0.3600 1.4602 2.0661 1.6981 0.4133 3.8201 3.9673 1.5534 3.4939 3.2366 2.3087 0.7381 1.9455 0.7065 1.8444 3.5869 2.1198 2.5977 4.4241 2.2053 1.5334 1.5492 5.2868 1.0079 1.0128 3.7509 1.9222 3.2436 9.5059 5.0783 5.1761 2.6825 1.3778 2.4257 3.5260 6.7198 3.7549 3.9091 1.9634 6.3928 4.6456 1.6017 1.9209 2.0380 2.9200 1.3464 1.3436 1.3799 1.6719 5.1182 16.3729 11.9498 20.1663 21.1586 21.2310 16.7384 5.9226 5.7652 5.7660 6.3189 6.4589 6.4632 6.6149 6.6174 6.6775 6.7157 8.1519 0.5129 0.0088 1.0699 0.7428 0.9841 2.5637 2.6972 1.6004 0.8497 13.7922 1.2555 4.5237 0.0876 2.9090 6.5674 0.2655 0.6704 4.9617 4.2750 1.4072 4.5971 7.9630 0.8918 5.3227 5.6890 9.9672 0.7212 5.4590 69.7662 9.2943 7.4745 9.6817 29.7088 36.0674 26.6084 22.6316 49.0139 3.8165 9.9574 7.6907 22.1430 0.0692 46.5829 19.7550 75.0882 5.1143 25.5624 19.4072 57.4726 2.4153 41.4925 18.0886 89.1251 27.8878 10.2991 22.8982 26.7502 39.3527 36.6043 0.0600 15.2345 232.0792 193.9935 106.0658 7.2399 725.7781 14.3829 0.4757 0.0276 239.1563 472.8241 463.8821 5.3116 380.6500 2.2610 1.6224 50.0202 4.9226 203.1345 7.5243 141.0574 460.4427 58.1374 780.3221 916.6919 44.6778 395.3880 202.9305 73.1589 35.8692 21.3242 12.3536 614.3093 362.2354 45.6250 6.8322 1450.4204 1196.2995 566.5984 0.3995 4.6545 12.6991 9.4710 11.6174 1.7060 13.6013 1.9865 1.6533 10.9734 2.8203 129.5247 -0.09 0.30 -0.15 -0.07 -0.13 0.03 -0.02 0.12 0.02 -0.08 0.07 0.00 -0.03 0.01 -0.00 0.05 -0.11 0.06 -0.04 -0.14 0.09 0.07 0.09 0.01 0.00 -0.11 0.07 0.05 -0.01 -0.01 0.01 0.01 0.03 -0.05 -0.01 0.04 0.02 -0.05 0.00 -0.00 -0.11 0.03 -0.02 -0.04 -0.00 0.03 -0.09 0.02 -0.04 -0.10 0.02 -0.05 -0.07 0.00 0.02 -0.08 0.05 -0.03 -0.10 0.07 0.04 0.05 0.01 -0.02 0.06 0.01 0.11 -0.05 -0.05 -0.04 0.09 -0.02 0.03 0.06 0.00 -0.08 0.02 0.03 0.19 -0.05 -0.09 0.27 -0.06 -0.13 0.06 -0.10 0.03 -0.08 -0.06 0.00 0.07 -0.11 -0.06 0.11 -0.01 -0.03 -0.15 0.08 -0.08 0.09 -0.09 0.11 0.16 0.21 -0.03 0.05 0.10 -0.10 -0.06 -0.14 0.15 -0.27 0.13 0.05 0.33 -0.06 -0.16 -0.00 -0.01 -0.02 0.00 0.08 0.09 0.00 -0.00 0.01 0.03 -0.06 0.06 0.00 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Gaussian 16 15-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H11F3N4O4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/trifludimoxazin/gaussian/ #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 trifludimoxazin CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 690 A 690 1110 718 105 105 2855.5660983528 39 39 39 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 -0.0453029588 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.301939 0.000000 11.970350 6.888701 0.000000 10.884412 6.105107 2.182582 0.000000 9.999545 4.717864 2.174085 2.246185 0.000000 4.967784 3.537969 7.912659 6.370570 6.062662 0.000000 4.967389 3.591814 7.898487 7.528501 5.992597 4.544928 0.000000 11.331614 7.542540 2.675568 3.066069 3.515625 7.623136 7.523405 0.000000 4.429291 2.760380 7.557460 6.578317 5.571535 2.272396 2.272828 7.203338 0.000000 9.055298 5.542217 3.542528 3.108093 2.789835 5.497696 5.366560 2.296862 4.912866 0.000000 2.670528 4.318029 9.658659 8.377471 7.708419 2.298272 3.999147 9.170141 2.349983 6.906959 0.000000 2.670623 4.348465 9.651159 8.860022 7.679937 3.999499 2.297703 9.122069 2.350082 6.848234 2.357358 0.000000 8.054988 4.128083 3.986350 3.303533 2.414547 4.415340 4.346479 3.565528 3.726982 1.415630 5.833688 5.803760 0.000000 5.865143 2.360088 6.133917 5.230462 4.136123 2.697253 2.691791 5.966279 1.435908 3.723722 3.664722 3.662480 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0.3599711 0.0873410 0.0810533 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= 690 RedAO= T EigKep= 1.29D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 6.01D-07 NBFU= 687 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= 704 704 704 704 704 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1834.42465618503 -1834.42465618499 0.000000000042 -1834.42465618 2 1.828599954527e+03 -1.002248854009e+04 3.503936892067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773823575 LenY= 3773307333 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. 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3.86878 3.90576 3.92311 3.93017 3.93886 3.95422 3.96204 3.96661 3.97012 4.00605 4.01992 4.06241 4.07309 4.11329 4.12059 4.15649 4.20427 4.21008 4.27529 4.64880 4.67441 4.69526 4.80825 4.84779 4.86590 4.88455 4.91973 4.93107 4.99909 5.04367 5.05909 5.07657 5.08714 5.11698 5.21329 5.21622 5.31173 5.37870 5.41084 5.76120 5.78878 5.79507 5.83380 6.33522 6.34764 6.36613 6.39121 6.41837 6.49254 6.56396 6.74850 6.78498 8.02402 17.33881 17.42205 17.58423 23.53311 23.56441 23.58323 23.67200 23.83914 23.84888 23.86019 23.90704 23.91244 23.93155 23.95113 23.95245 24.01666 24.08113 24.16193 25.13273 35.53484 35.54288 35.56261 35.59049 49.91997 50.00780 50.03020 50.04964 66.76967 66.80279 66.81349 189.20841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.379777 -0.121310 -0.098952 -0.115155 -0.117694 -0.284712 -0.279509 -0.363124 0.424292 0.380338 0.023617 0.032125 0.023096 -1.203957 -0.157568 -0.105316 0.021340 0.138181 0.446802 0.425839 0.163069 0.212679 -1.297619 -0.334674 -0.178557 -0.169073 1.797598 -1.176665 0.195460 0.188733 0.255213 0.253574 0.204279 0.190509 0.202455 0.203144 0.189969 0.203251 0.208098 -0.00000 5.2690 2.1320 -0.7922 5.7390 -216.0918 -162.3144 -163.4120 1.7193 -2.6364 -3.4868 -35.4857 18.2917 17.1941 1.7193 -2.6364 -3.4868 115.1715 3.8283 -9.0920 3.9093 -50.0144 40.8628 -6.9709 -1.9615 27.9070 24.7613 -15437.1199 -2270.4686 -1287.4041 109.9492 -26.9279 110.4631 79.5889 3.8343 -29.9502 -2550.7109 -2238.1388 -587.6250 125.6106 -25.7194 3.3372 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2023-03-15T00:00:00.000 0 Wavefunction trifludimoxazin CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.4246562 RMSD=4.612e-09 Dipole=2.0686933,0.8575872,-0.2882907 Quadrupole=-26.4130852,13.8299107,12.5831745,1.2277688,-1.6457732,-2.5607799 PG=C01 [X(C16H11F3N4O4S1)] 0 6.0882060233 0.4567731496 -0.5018376966 0 0.8684996279 -2.3329508692 1.6630051635 0 -5.7643696493 -0.8150133955 0.5882449804 0 -4.5727367551 -1.673938689 -1.0260422317 0 -3.660926581 -1.2075512862 0.9730658759 0 1.7624917766 -1.6741159035 -1.6961526011 0 1.7804542695 1.1345661402 1.8769901557 0 -5.2025031301 1.3247579529 -0.9165303266 0 1.7549525797 -0.2541394211 0.0779365661 0 -2.9524414512 0.9510428171 -0.6461004596 0 3.7447972953 -0.6762616409 -1.098818398 0 3.7508841412 0.7911923014 0.746088092 0 -1.9495832382 0.110747286 -0.1055574353 0 0.3532083881 -0.4932674565 0.2773439596 0 -2.3257367395 -0.9643248342 0.7074329059 0 -0.5901440231 0.3306272138 -0.3206857125 0 -0.0601405902 -1.5434046974 1.0854282274 0 -1.3993220034 -1.7997917429 1.306664745 0 2.3831873787 -0.9274922899 -0.9661086138 0 2.3920738324 0.6012263488 0.9734165133 0 -4.2718398831 0.6273467243 -0.5589542791 0 -4.5486291882 -0.7798027763 0.0216387113 0 -2.5903244676 2.2387849888 -1.2755806481 0 4.4585604722 0.178818687 -0.2751587309 0 4.4448378873 -1.3714654979 -2.1958816737 0 4.4569847248 1.7039030336 1.6654731125 0 -2.0734682828 3.2051806976 -0.3110458602 0 -1.6419356863 3.9988196735 0.4812928359 0 -0.2393531424 1.1461605335 -0.9362691181 0 -1.7201792758 -2.6248227572 1.9288980065 0 -1.8640323686 2.0516175818 -2.0695385448 0 -3.4917146444 2.6251388349 -1.7497155255 0 4.8553489149 -0.6409376957 -2.8916278328 0 3.7260495746 -2.0036969184 -2.705680945 0 5.2500150993 -1.9804746857 -1.7880333593 0 5.2567555898 1.1669287465 2.1732238929 0 3.7396381606 2.0700154198 2.3918839933 0 4.8757166277 2.5382409045 1.1046303784 0 -1.2610315959 4.7024085614 1.1868117353 Gaussian 16 15-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H11F3N4O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0882,.4568,-.5018;.8685,-2.333,1.663;-5.7644,-.815,.5882;-4.5727,-1.6739,-1.026;-3.6609,-1.2076,.9731;1.7625,-1.6741,-1.6962;1.7805,1.1346,1.877;-5.2025,1.3248,-.9165;1.755,-.2541,.0779;-2.9524,.951,-.6461;3.7448,-.6763,-1.0988;3.7509,.7912,.7461;-1.9496,.1107,-.1056;.3532,-.4933,.2773;-2.3257,-.9643,.7074;-.5901,.3306,-.3207;-.0601,-1.5434,1.0854;-1.3993,-1.7998,1.3067;2.3832,-.9275,-.9661;2.3921,.6012,.9734;-4.2718,.6273,-.559;-4.5486,-.7798,.0216;-2.5903,2.2388,-1.2756;4.4586,.1788,-.2752;4.4448,-1.3715,-2.1959;4.457,1.7039,1.6655;-2.0735,3.2052,-.311;-1.6419,3.9988,.4813;-.2394,1.1462,-.9363;-1.7202,-2.6248,1.9289;-1.864,2.0516,-2.0695;-3.4917,2.6251,-1.7497;4.8553,-.6409,-2.8916;3.726,-2.0037,-2.7057;5.25,-1.9805,-1.788;5.2568,1.1669,2.1732;3.7396,2.07,2.3919;4.8757,2.5382,1.1046;-1.261,4.7024,1.1868; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/trifludimoxazin/gaussian/ #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 trifludimoxazin CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 718 A 690 A 690 1110 718 105 105 2855.5660983528 39 39 39 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 -0.0453029588 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.301939 0.000000 11.970350 6.888701 0.000000 10.884412 6.105107 2.182582 0.000000 9.999545 4.717864 2.174085 2.246185 0.000000 4.967784 3.537969 7.912659 6.370570 6.062662 0.000000 4.967389 3.591814 7.898487 7.528501 5.992597 4.544928 0.000000 11.331614 7.542540 2.675568 3.066069 3.515625 7.623136 7.523405 0.000000 4.429291 2.760380 7.557460 6.578317 5.571535 2.272396 2.272828 7.203338 0.000000 9.055298 5.542217 3.542528 3.108093 2.789835 5.497696 5.366560 2.296862 4.912866 0.000000 2.670528 4.318029 9.658659 8.377471 7.708419 2.298272 3.999147 9.170141 2.349983 6.906959 0.000000 2.670623 4.348465 9.651159 8.860022 7.679937 3.999499 2.297703 9.122069 2.350082 6.848234 2.357358 0.000000 8.054988 4.128083 3.986350 3.303533 2.414547 4.415340 4.346479 3.565528 3.726982 1.415630 5.833688 5.803760 0.000000 5.865143 2.360088 6.133917 5.230462 4.136123 2.697253 2.691791 5.966279 1.435908 3.723722 3.664722 3.662480 2.411285 0.000000 8.618369 3.604081 3.443936 2.925320 1.382914 4.795273 4.757522 4.019072 4.189589 2.427642 6.340103 6.325240 1.399366 2.753837 0.000000 6.681997 3.627302 5.376919 4.514073 3.670081 3.383164 3.331041 4.755753 2.449557 2.463993 4.517857 4.493846 1.393809 1.387932 2.397126 0.000000 6.657499 1.348833 5.771999 4.983861 3.618160 3.328102 3.344531 6.219171 2.443728 4.193550 4.472183 4.482121 2.779327 1.388037 2.368784 2.402094 0.000000 8.026571 2.356746 4.532059 3.940548 2.361544 4.362313 4.364253 5.400888 3.721325 3.713834 5.788837 5.792415 2.438712 2.416168 1.383954 2.800308 1.381335 0.000000 3.982324 3.343925 8.295261 6.996117 6.353750 1.214773 3.563507 7.913140 1.392161 5.665707 1.390939 2.784976 4.537774 2.419822 4.997606 3.292436 3.249308 4.498198 0.000000 3.982290 3.377308 8.287440 7.594919 6.317475 3.563728 1.214486 7.859580 1.392644 5.595449 2.784959 1.390730 4.500527 2.416486 4.977895 3.262139 3.259654 4.500069 2.469578 0.000000 10.361607 6.334316 2.371521 2.367409 2.467215 6.557676 6.543803 1.216707 6.124122 1.361318 8.139860 8.129827 2.421842 4.831795 2.815044 3.701310 5.015433 4.197963 6.846363 6.837879 0.000000 10.721260 5.869552 1.341755 1.377569 1.369744 6.601579 6.867637 2.395180 6.325712 2.447349 8.369413 8.477899 2.750327 4.916859 2.333584 4.125512 4.675603 3.551029 7.003395 7.140482 1.547181 0.000000 8.893320 6.442012 4.782687 4.393363 4.252039 5.868107 5.501064 2.790670 5.189231 1.478396 6.975852 6.811284 2.511583 4.305818 3.776541 2.924656 5.126515 4.939289 5.903974 5.706477 2.436756 3.824867 0.000000 1.668648 4.791034 10.307350 9.249912 8.331036 3.566704 3.566154 9.749907 2.760729 7.460354 1.385293 1.385190 6.410749 4.196531 6.949745 5.051192 5.023536 6.382151 2.451226 2.451068 8.746520 9.062919 7.411551 0.000000 2.985448 5.348426 10.596647 9.098168 8.704741 2.745234 5.474251 10.098393 3.695152 7.906681 1.475437 3.716698 6.888761 4.861019 7.378054 5.636002 5.575965 6.826822 2.441282 4.260259 9.091493 9.281698 7.960802 2.468349 0.000000 2.985540 5.401243 10.582129 10.009492 8.651964 5.474654 2.744576 10.005808 3.695292 7.798062 3.716679 1.475428 6.835116 4.857514 7.351367 5.595018 5.593378 6.833809 4.260293 2.441044 9.071903 9.485361 7.655094 2.468185 4.936406 0.000000 8.614121 6.574417 5.531133 5.528415 4.862219 6.359296 4.891591 3.700468 5.174457 2.442538 7.038352 6.392805 3.103722 4.462452 4.299502 3.234718 5.343472 5.302944 6.113090 5.326489 3.396988 4.702892 1.459928 7.199136 8.184535 6.986221 0.000000 8.559657 6.913035 6.338682 6.560628 5.605753 6.965170 4.675968 4.667136 5.457949 3.503910 7.305479 6.280246 3.944128 4.919455 5.015130 3.899368 5.795111 5.862081 6.524196 5.297080 4.400607 5.612075 2.661535 7.237450 8.547283 6.623123 1.201617 0.000000 6.379811 4.481939 6.057735 5.170999 4.570852 3.541012 3.463262 4.966402 2.639452 2.735529 4.384187 4.344919 2.164959 2.124079 3.392477 1.080320 3.369442 3.880066 3.343448 3.296704 4.083195 4.816304 2.614580 4.841819 5.465044 5.397752 2.827445 3.480572 0.000000 8.739313 2.618615 4.629064 4.215796 2.586266 5.116037 5.137133 5.985167 4.595948 4.575577 6.544458 6.557494 3.416867 3.401484 2.148472 3.882305 2.153285 1.082035 5.300907 5.313282 4.824623 3.878384 5.889017 7.134080 7.522775 7.547491 6.255486 6.780437 4.962091 0.000000 8.260709 6.373622 5.522139 4.722895 4.807125 5.212695 5.449620 3.605987 4.798460 2.102873 6.312099 6.406537 2.762520 4.111016 4.125609 2.764613 5.111949 5.142768 5.303916 5.429332 3.179300 4.426853 1.092200 6.833912 7.178809 7.350270 2.113497 3.216778 2.178012 6.154452 0.000000 9.901206 7.432414 4.739796 4.491590 4.704432 6.789193 6.570431 2.304774 6.257641 2.076386 7.980603 7.877032 3.376920 5.349473 4.503480 3.965605 6.098401 5.770579 6.910116 6.791954 2.453096 3.981004 1.089301 8.447821 8.897234 8.700230 2.101819 3.207192 3.664277 6.650762 1.755153 0.000000 2.904480 6.285106 11.176683 9.666245 9.369304 3.473094 5.945343 10.436731 4.310497 8.278791 2.109203 4.062489 7.391503 5.507582 8.039018 6.099760 6.386976 7.621648 3.146636 4.748606 9.505550 9.845873 8.145088 2.770443 1.089152 5.140442 8.334299 8.667102 5.742224 8.391117 7.285312 9.035745 0.000000 4.060865 5.230623 10.115877 8.473475 8.290624 2.232337 5.885143 9.695294 3.833367 7.587793 2.084333 4.441479 6.591231 4.749304 7.025223 5.455896 5.377696 6.512291 2.446959 4.701157 8.688905 8.798096 7.742120 3.347743 1.084559 5.778196 8.154820 8.660385 5.364405 7.178198 6.935364 8.627636 1.779608 0.000000 2.880458 5.588523 11.327916 9.857030 9.360874 3.502159 5.930744 10.997237 4.321752 8.785107 2.107527 4.043674 7.683629 5.518721 8.040642 6.449943 6.053558 7.336449 3.162757 4.739052 9.948723 10.036431 8.918278 2.752769 1.088826 5.111775 9.094280 9.402169 6.374521 7.925552 8.182095 9.880839 1.779899 1.779069 0.000000 2.889911 5.636157 11.309529 10.720296 9.306105 5.937465 3.489050 10.907226 4.321144 8.682518 4.048411 2.108446 7.631493 5.513201 8.011553 6.411335 6.066184 7.338646 4.743353 3.156891 9.927239 10.225686 8.638275 2.758270 5.117787 1.088938 8.003640 7.646841 6.314791 7.944476 8.336026 9.698018 5.392794 6.016614 5.059422 0.000000 4.061028 5.306676 10.094685 9.736272 8.217290 5.885548 2.231274 9.563624 3.833409 7.434069 4.441516 2.084265 6.514843 4.744429 6.988088 5.397270 5.403883 6.523957 4.701183 2.446492 8.658667 9.079367 7.317596 3.347625 5.778295 1.084572 6.510502 6.027602 5.269012 7.215641 7.162803 8.351854 6.042315 6.525372 6.013270 1.779051 0.000000 2.895406 6.332304 11.167919 10.561983 9.323226 5.939739 3.485325 10.350273 4.311688 8.177060 4.057979 2.108549 7.344522 5.507043 8.017896 6.064711 6.404911 7.631216 4.744678 3.152416 9.491935 10.049904 7.841993 2.764907 5.134670 1.089037 7.123210 6.708326 5.680413 8.416798 7.465679 8.841309 5.106630 6.038990 5.378326 1.779770 1.779587 0.000000 8.653800 7.365999 7.147047 7.518106 6.382226 7.623204 4.738827 5.600694 5.907041 4.504795 7.694967 6.372688 4.819510 5.516154 5.785782 4.672805 6.361022 6.504775 7.043521 5.496400 5.358992 6.497736 3.728249 7.437335 8.993971 6.474246 2.268330 1.066716 4.265935 7.379013 4.241948 4.232516 9.088186 9.219237 9.793077 7.480252 5.778269 6.507692 0.000000 C16H11F3N4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0207,.3907,-.4719;.7791,-2.2888,1.7777;-5.8423,-.8013,.5949;-4.6429,-1.7325,-.9728;-3.7425,-1.1823,1.0101;1.6965,-1.7785,-1.6009;1.6998,1.1823,1.8472;-5.2645,1.2698,-.9974;1.6818,-.283,.1099;-3.0173,.9022,-.6964;3.6779,-.761,-1.0345;3.6764,.7851,.7451;-2.0204,.0834,-.1134;.2781,-.5095,.3103;-2.4049,-.9544,.7429;-.659,.2902,-.329;-.1435,-1.5225,1.1604;-1.4848,-1.7655,1.3838;2.3147,-1.0026,-.8999;2.3156,.6087,.9716;-4.3382,.5861,-.6039;-4.6228,-.7939,.0353;-2.6474,2.1605,-1.3787;4.3888,.1271,-.244;4.3829,-1.5049,-2.0958;4.3793,1.7349,1.6287;-2.1339,3.1664,-.4536;-1.7052,3.9925,.3064;-.3019,1.0773,-.977;-1.8121,-2.562,2.0391;-1.9166,1.9371,-2.159;-3.5446,2.5283,-1.875;4.8,-.8063,-2.8199;3.6655,-2.1567,-2.5824;5.1836,-2.0978,-1.6567;5.1742,1.2183,2.1644;3.6584,2.134,2.3339;4.8041,2.543,1.035;-1.3267,4.725,.9833; 0.3599711 0.0873410 0.0810533 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= 690 RedAO= T EigKep= 1.29D-06 NBF= 690 NBsUse= 687 1.00D-06 EigRej= 6.01D-07 NBFU= 687 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= 704 704 704 704 704 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1834.42465618503 -1834.42465618512 -0.000000000085 -1834.42465619 2 1.828599954527e+03 -1.002248854009e+04 3.503936892067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773823575 LenY= 3773307333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.4238 362.12 0.0000 0.000 105 106 0.70448 -1834.29883238 2 Singlet-A 4.5337 273.47 0.0013 0.000 104 106 0.70438 3 Singlet-A 4.6483 266.73 0.0150 0.000 104 108 0.10360 105 107 0.67493 105 108 -0.12493 4 Singlet-A 4.7627 260.32 0.1777 0.000 102 107 0.17654 103 106 0.14186 104 107 0.24869 104 108 -0.35548 105 107 0.20031 105 108 0.45027 5 Singlet-A 4.7800 259.38 0.1248 0.000 102 107 -0.15446 104 107 -0.29902 104 108 0.31066 105 108 0.50758 105 109 -0.11569 6 Singlet-A 4.8962 253.23 0.3260 0.000 102 107 -0.13403 103 106 0.19794 104 107 0.50714 104 108 0.40721 7 Singlet-A 4.9081 252.61 0.0153 0.000 103 106 0.16007 104 107 -0.10107 105 108 0.11299 105 109 0.66230 8 Singlet-A 4.9321 251.38 0.3334 0.000 103 106 0.62413 104 107 -0.22071 105 109 -0.17533 9 Singlet-A 5.2198 237.52 0.0014 0.000 103 107 0.67545 103 108 -0.14970 10 Singlet-A 5.2531 236.02 0.0076 0.000 100 106 -0.13352 102 106 0.66887 PT55628.700S 2023-03-15T19:37:08.000 -88.82139 -24.72852 -24.71945 -24.71668 -19.21551 -19.13909 -19.13331 -19.13305 -14.40636 -14.40555 -14.40539 -14.40531 -10.42979 -10.35045 -10.35023 -10.32526 -10.32432 -10.28977 -10.28158 -10.25968 -10.25176 -10.25112 -10.21528 -10.20875 -10.20860 -10.20854 -10.19177 -10.18128 -7.90943 -5.87342 -5.86871 -5.86373 -1.30991 -1.25645 -1.23884 -1.13754 -1.12303 -1.09401 -1.09177 -1.03076 -1.00053 -0.98594 -0.96357 -0.89827 -0.81617 -0.81451 -0.79294 -0.78791 -0.75998 -0.74863 -0.74008 -0.71855 -0.69321 -0.67155 -0.66618 -0.65545 -0.64102 -0.63355 -0.62623 -0.60631 -0.59490 -0.57631 -0.55626 -0.54951 -0.52696 -0.52323 -0.51652 -0.50923 -0.49892 -0.49560 -0.48928 -0.48854 -0.48558 -0.48234 -0.47718 -0.47610 -0.47008 -0.46490 -0.46211 -0.45932 -0.44762 -0.44112 -0.43787 -0.43323 -0.43057 -0.42389 -0.41785 -0.41052 -0.40966 -0.39970 -0.39565 -0.38416 -0.37942 -0.34030 -0.33422 -0.31949 -0.31621 -0.31282 -0.29986 -0.29770 -0.29319 -0.28230 -0.26084 -0.25301 -0.23884 -0.06735 -0.05499 -0.04746 -0.02947 -0.01803 -0.00666 0.00368 0.00785 0.01285 0.01682 0.01988 0.02220 0.03084 0.03292 0.03414 0.03788 0.04041 0.04629 0.04791 0.05143 0.05398 0.05870 0.06105 0.06154 0.06523 0.07325 0.07434 0.07934 0.08164 0.08378 0.09077 0.09279 0.09546 0.09894 0.10336 0.10472 0.10774 0.11094 0.11197 0.11359 0.11828 0.12170 0.12225 0.12708 0.13140 0.13239 0.13605 0.13669 0.13996 0.14368 0.14560 0.14832 0.15055 0.15518 0.15581 0.15958 0.16071 0.16495 0.16725 0.17254 0.17367 0.17686 0.17708 0.18201 0.18259 0.18542 0.18823 0.18955 0.19264 0.19352 0.19890 0.20068 0.20469 0.20685 0.20806 0.20939 0.21187 0.21414 0.22020 0.22221 0.22565 0.22693 0.23134 0.23310 0.23650 0.23846 0.24248 0.24458 0.24785 0.25055 0.25472 0.25755 0.26002 0.26211 0.26291 0.26839 0.27293 0.27586 0.27711 0.28088 0.28367 0.28533 0.28867 0.29811 0.29868 0.30276 0.30477 0.30867 0.31074 0.31498 0.31749 0.31827 0.32156 0.32702 0.33089 0.33317 0.33672 0.33854 0.34325 0.34635 0.34735 0.35318 0.35492 0.35653 0.35697 0.36146 0.36633 0.37002 0.37455 0.37582 0.38191 0.38510 0.39046 0.39481 0.39954 0.40385 0.40636 0.41110 0.41265 0.41563 0.42602 0.42620 0.42959 0.43257 0.43709 0.44248 0.44849 0.45883 0.46580 0.47351 0.47412 0.47919 0.48100 0.49099 0.49750 0.50010 0.51001 0.51258 0.51666 0.51992 0.52623 0.53137 0.53684 0.55058 0.55204 0.55912 0.56546 0.57611 0.58488 0.59110 0.59627 0.59865 0.60078 0.60786 0.60935 0.61327 0.62204 0.62464 0.63203 0.63623 0.64189 0.65511 0.66201 0.66721 0.66913 0.67842 0.68752 0.69000 0.69457 0.69647 0.70329 0.70603 0.71408 0.71451 0.72117 0.72594 0.73221 0.73966 0.74302 0.74570 0.74708 0.75704 0.76393 0.76792 0.77418 0.78259 0.79101 0.79339 0.79805 0.80343 0.80700 0.81529 0.81767 0.82129 0.83515 0.84166 0.85377 0.85629 0.86503 0.87610 0.87984 0.88372 0.89503 0.89950 0.90927 0.91890 0.93228 0.93387 0.94328 0.95076 0.96316 0.97357 0.98408 0.98582 0.99466 0.99843 1.00436 1.01584 1.02576 1.03282 1.04683 1.04917 1.05258 1.06607 1.06625 1.06694 1.07926 1.08880 1.09705 1.11143 1.11475 1.12169 1.13093 1.13675 1.14313 1.14728 1.15041 1.15649 1.16413 1.17113 1.18650 1.19145 1.19587 1.20624 1.20840 1.21924 1.23711 1.24096 1.24554 1.25610 1.26178 1.26568 1.28051 1.29305 1.30279 1.30725 1.31677 1.32544 1.34472 1.35274 1.35758 1.36734 1.37435 1.39043 1.40067 1.41281 1.42424 1.42746 1.43116 1.44618 1.44636 1.44829 1.44891 1.45841 1.46058 1.46552 1.47420 1.47689 1.48402 1.49014 1.49224 1.49581 1.50152 1.51159 1.51821 1.52697 1.53490 1.54791 1.55243 1.55488 1.55832 1.56229 1.56472 1.57584 1.58725 1.59227 1.60498 1.61593 1.62212 1.62627 1.63790 1.64340 1.65062 1.66139 1.67417 1.68157 1.69326 1.69701 1.70871 1.72140 1.72892 1.73564 1.74170 1.74608 1.74998 1.76065 1.77511 1.77922 1.79244 1.79708 1.80244 1.80740 1.81152 1.83090 1.83770 1.84485 1.85815 1.87088 1.87443 1.89366 1.90395 1.91109 1.92542 1.93916 1.95234 1.96286 1.96776 1.97847 1.98986 2.00540 2.01435 2.01863 2.02568 2.03172 2.04054 2.04441 2.05021 2.06021 2.08023 2.10035 2.10594 2.11580 2.13075 2.13318 2.14599 2.15896 2.16271 2.16836 2.17665 2.19290 2.21107 2.23372 2.25145 2.26202 2.27767 2.29671 2.30391 2.32583 2.38368 2.39496 2.39630 2.43810 2.44896 2.45473 2.45795 2.46337 2.49504 2.50448 2.52797 2.53397 2.54897 2.55204 2.56378 2.57365 2.57630 2.59227 2.59635 2.60726 2.61822 2.64229 2.64926 2.65324 2.66190 2.67046 2.67231 2.67965 2.69988 2.70908 2.71451 2.72842 2.73222 2.74059 2.74474 2.75566 2.77371 2.78089 2.79141 2.80505 2.81087 2.82561 2.83772 2.85544 2.87064 2.87305 2.88493 2.88738 2.89290 2.89754 2.90447 2.91407 2.92564 2.93288 2.93906 2.94362 2.95679 2.97380 3.00433 3.01366 3.01994 3.03044 3.04203 3.05425 3.07402 3.07537 3.09370 3.13681 3.14536 3.18231 3.19802 3.26812 3.28152 3.32085 3.32749 3.33494 3.34328 3.35437 3.35872 3.36135 3.36276 3.43120 3.44799 3.46461 3.50191 3.51160 3.52278 3.52348 3.53835 3.54772 3.57421 3.59663 3.61431 3.62085 3.64654 3.66740 3.69740 3.72615 3.73880 3.74649 3.74984 3.75428 3.75669 3.76929 3.78166 3.80411 3.82424 3.84179 3.84372 3.85849 3.86878 3.90576 3.92311 3.93017 3.93886 3.95422 3.96204 3.96661 3.97012 4.00605 4.01992 4.06241 4.07309 4.11329 4.12059 4.15649 4.20427 4.21008 4.27529 4.64880 4.67441 4.69526 4.80825 4.84779 4.86590 4.88455 4.91973 4.93107 4.99909 5.04367 5.05909 5.07657 5.08714 5.11698 5.21329 5.21622 5.31173 5.37870 5.41084 5.76120 5.78878 5.79507 5.83380 6.33522 6.34764 6.36613 6.39121 6.41837 6.49254 6.56396 6.74850 6.78498 8.02402 17.33881 17.42205 17.58423 23.53311 23.56441 23.58323 23.67200 23.83914 23.84888 23.86019 23.90704 23.91244 23.93155 23.95113 23.95245 24.01666 24.08113 24.16193 25.13273 35.53484 35.54288 35.56261 35.59049 49.91997 50.00780 50.03020 50.04964 66.76967 66.80279 66.81349 189.20841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.379777 -0.121310 -0.098952 -0.115155 -0.117694 -0.284712 -0.279509 -0.363124 0.424292 0.380338 0.023617 0.032125 0.023096 -1.203957 -0.157568 -0.105316 0.021340 0.138181 0.446802 0.425839 0.163069 0.212679 -1.297619 -0.334674 -0.178557 -0.169073 1.797598 -1.176665 0.195460 0.188733 0.255213 0.253574 0.204279 0.190509 0.202455 0.203144 0.189969 0.203251 0.208098 -0.00000 5.2690 2.1320 -0.7922 5.7390 -216.0918 -162.3144 -163.4120 1.7193 -2.6364 -3.4868 -35.4857 18.2917 17.1941 1.7193 -2.6364 -3.4868 115.1715 3.8283 -9.0920 3.9093 -50.0144 40.8628 -6.9709 -1.9615 27.9070 24.7613 -15437.1199 -2270.4686 -1287.4041 109.9492 -26.9279 110.4631 79.5889 3.8343 -29.9502 -2550.7109 -2238.1388 -587.6250 125.6106 -25.7194 3.3372 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2023-03-15T00:00:00.000 0 Electronic spectrum trifludimoxazin CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.4246562 RMSD=4.613e-09 PG=C01 [X(C16H11F3N4O4S1)] 0 6.0882060233 0.4567731496 -0.5018376966 0 0.8684996279 -2.3329508692 1.6630051635 0 -5.7643696493 -0.8150133955 0.5882449804 0 -4.5727367551 -1.673938689 -1.0260422317 0 -3.660926581 -1.2075512862 0.9730658759 0 1.7624917766 -1.6741159035 -1.6961526011 0 1.7804542695 1.1345661402 1.8769901557 0 -5.2025031301 1.3247579529 -0.9165303266 0 1.7549525797 -0.2541394211 0.0779365661 0 -2.9524414512 0.9510428171 -0.6461004596 0 3.7447972953 -0.6762616409 -1.098818398 0 3.7508841412 0.7911923014 0.746088092 0 -1.9495832382 0.110747286 -0.1055574353 0 0.3532083881 -0.4932674565 0.2773439596 0 -2.3257367395 -0.9643248342 0.7074329059 0 -0.5901440231 0.3306272138 -0.3206857125 0 -0.0601405902 -1.5434046974 1.0854282274 0 -1.3993220034 -1.7997917429 1.306664745 0 2.3831873787 -0.9274922899 -0.9661086138 0 2.3920738324 0.6012263488 0.9734165133 0 -4.2718398831 0.6273467243 -0.5589542791 0 -4.5486291882 -0.7798027763 0.0216387113 0 -2.5903244676 2.2387849888 -1.2755806481 0 4.4585604722 0.178818687 -0.2751587309 0 4.4448378873 -1.3714654979 -2.1958816737 0 4.4569847248 1.7039030336 1.6654731125 0 -2.0734682828 3.2051806976 -0.3110458602 0 -1.6419356863 3.9988196735 0.4812928359 0 -0.2393531424 1.1461605335 -0.9362691181 0 -1.7201792758 -2.6248227572 1.9288980065 0 -1.8640323686 2.0516175818 -2.0695385448 0 -3.4917146444 2.6251388349 -1.7497155255 0 4.8553489149 -0.6409376957 -2.8916278328 0 3.7260495746 -2.0036969184 -2.705680945 0 5.2500150993 -1.9804746857 -1.7880333593 0 5.2567555898 1.1669287465 2.1732238929 0 3.7396381606 2.0700154198 2.3918839933 0 4.8757166277 2.5382409045 1.1046303784 0 -1.2610315959 4.7024085614 1.1868117353 Gaussian 16 15-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H11F3N4O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0882,.4568,-.5018;.8685,-2.333,1.663;-5.7644,-.815,.5882;-4.5727,-1.6739,-1.026;-3.6609,-1.2076,.9731;1.7625,-1.6741,-1.6962;1.7805,1.1346,1.877;-5.2025,1.3248,-.9165;1.755,-.2541,.0779;-2.9524,.951,-.6461;3.7448,-.6763,-1.0988;3.7509,.7912,.7461;-1.9496,.1107,-.1056;.3532,-.4933,.2773;-2.3257,-.9643,.7074;-.5901,.3306,-.3207;-.0601,-1.5434,1.0854;-1.3993,-1.7998,1.3067;2.3832,-.9275,-.9661;2.3921,.6012,.9734;-4.2718,.6273,-.559;-4.5486,-.7798,.0216;-2.5903,2.2388,-1.2756;4.4586,.1788,-.2752;4.4448,-1.3715,-2.1959;4.457,1.7039,1.6655;-2.0735,3.2052,-.311;-1.6419,3.9988,.4813;-.2394,1.1462,-.9363;-1.7202,-2.6248,1.9289;-1.864,2.0516,-2.0695;-3.4917,2.6251,-1.7497;4.8553,-.6409,-2.8916;3.726,-2.0037,-2.7057;5.25,-1.9805,-1.788;5.2568,1.1669,2.1732;3.7396,2.07,2.3919;4.8757,2.5382,1.1046;-1.261,4.7024,1.1868; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/trifludimoxazin/gaussian/ #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 trifludimoxazin CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1367 A 1199 A 1199 1759 1367 105 105 2855.5660983528 39 39 39 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 -0.0453029588 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.301939 0.000000 11.970350 6.888701 0.000000 10.884412 6.105107 2.182582 0.000000 9.999545 4.717864 2.174085 2.246185 0.000000 4.967784 3.537969 7.912659 6.370570 6.062662 0.000000 4.967389 3.591814 7.898487 7.528501 5.992597 4.544928 0.000000 11.331614 7.542540 2.675568 3.066069 3.515625 7.623136 7.523405 0.000000 4.429291 2.760380 7.557460 6.578317 5.571535 2.272396 2.272828 7.203338 0.000000 9.055298 5.542217 3.542528 3.108093 2.789835 5.497696 5.366560 2.296862 4.912866 0.000000 2.670528 4.318029 9.658659 8.377471 7.708419 2.298272 3.999147 9.170141 2.349983 6.906959 0.000000 2.670623 4.348465 9.651159 8.860022 7.679937 3.999499 2.297703 9.122069 2.350082 6.848234 2.357358 0.000000 8.054988 4.128083 3.986350 3.303533 2.414547 4.415340 4.346479 3.565528 3.726982 1.415630 5.833688 5.803760 0.000000 5.865143 2.360088 6.133917 5.230462 4.136123 2.697253 2.691791 5.966279 1.435908 3.723722 3.664722 3.662480 2.411285 0.000000 8.618369 3.604081 3.443936 2.925320 1.382914 4.795273 4.757522 4.019072 4.189589 2.427642 6.340103 6.325240 1.399366 2.753837 0.000000 6.681997 3.627302 5.376919 4.514073 3.670081 3.383164 3.331041 4.755753 2.449557 2.463993 4.517857 4.493846 1.393809 1.387932 2.397126 0.000000 6.657499 1.348833 5.771999 4.983861 3.618160 3.328102 3.344531 6.219171 2.443728 4.193550 4.472183 4.482121 2.779327 1.388037 2.368784 2.402094 0.000000 8.026571 2.356746 4.532059 3.940548 2.361544 4.362313 4.364253 5.400888 3.721325 3.713834 5.788837 5.792415 2.438712 2.416168 1.383954 2.800308 1.381335 0.000000 3.982324 3.343925 8.295261 6.996117 6.353750 1.214773 3.563507 7.913140 1.392161 5.665707 1.390939 2.784976 4.537774 2.419822 4.997606 3.292436 3.249308 4.498198 0.000000 3.982290 3.377308 8.287440 7.594919 6.317475 3.563728 1.214486 7.859580 1.392644 5.595449 2.784959 1.390730 4.500527 2.416486 4.977895 3.262139 3.259654 4.500069 2.469578 0.000000 10.361607 6.334316 2.371521 2.367409 2.467215 6.557676 6.543803 1.216707 6.124122 1.361318 8.139860 8.129827 2.421842 4.831795 2.815044 3.701310 5.015433 4.197963 6.846363 6.837879 0.000000 10.721260 5.869552 1.341755 1.377569 1.369744 6.601579 6.867637 2.395180 6.325712 2.447349 8.369413 8.477899 2.750327 4.916859 2.333584 4.125512 4.675603 3.551029 7.003395 7.140482 1.547181 0.000000 8.893320 6.442012 4.782687 4.393363 4.252039 5.868107 5.501064 2.790670 5.189231 1.478396 6.975852 6.811284 2.511583 4.305818 3.776541 2.924656 5.126515 4.939289 5.903974 5.706477 2.436756 3.824867 0.000000 1.668648 4.791034 10.307350 9.249912 8.331036 3.566704 3.566154 9.749907 2.760729 7.460354 1.385293 1.385190 6.410749 4.196531 6.949745 5.051192 5.023536 6.382151 2.451226 2.451068 8.746520 9.062919 7.411551 0.000000 2.985448 5.348426 10.596647 9.098168 8.704741 2.745234 5.474251 10.098393 3.695152 7.906681 1.475437 3.716698 6.888761 4.861019 7.378054 5.636002 5.575965 6.826822 2.441282 4.260259 9.091493 9.281698 7.960802 2.468349 0.000000 2.985540 5.401243 10.582129 10.009492 8.651964 5.474654 2.744576 10.005808 3.695292 7.798062 3.716679 1.475428 6.835116 4.857514 7.351367 5.595018 5.593378 6.833809 4.260293 2.441044 9.071903 9.485361 7.655094 2.468185 4.936406 0.000000 8.614121 6.574417 5.531133 5.528415 4.862219 6.359296 4.891591 3.700468 5.174457 2.442538 7.038352 6.392805 3.103722 4.462452 4.299502 3.234718 5.343472 5.302944 6.113090 5.326489 3.396988 4.702892 1.459928 7.199136 8.184535 6.986221 0.000000 8.559657 6.913035 6.338682 6.560628 5.605753 6.965170 4.675968 4.667136 5.457949 3.503910 7.305479 6.280246 3.944128 4.919455 5.015130 3.899368 5.795111 5.862081 6.524196 5.297080 4.400607 5.612075 2.661535 7.237450 8.547283 6.623123 1.201617 0.000000 6.379811 4.481939 6.057735 5.170999 4.570852 3.541012 3.463262 4.966402 2.639452 2.735529 4.384187 4.344919 2.164959 2.124079 3.392477 1.080320 3.369442 3.880066 3.343448 3.296704 4.083195 4.816304 2.614580 4.841819 5.465044 5.397752 2.827445 3.480572 0.000000 8.739313 2.618615 4.629064 4.215796 2.586266 5.116037 5.137133 5.985167 4.595948 4.575577 6.544458 6.557494 3.416867 3.401484 2.148472 3.882305 2.153285 1.082035 5.300907 5.313282 4.824623 3.878384 5.889017 7.134080 7.522775 7.547491 6.255486 6.780437 4.962091 0.000000 8.260709 6.373622 5.522139 4.722895 4.807125 5.212695 5.449620 3.605987 4.798460 2.102873 6.312099 6.406537 2.762520 4.111016 4.125609 2.764613 5.111949 5.142768 5.303916 5.429332 3.179300 4.426853 1.092200 6.833912 7.178809 7.350270 2.113497 3.216778 2.178012 6.154452 0.000000 9.901206 7.432414 4.739796 4.491590 4.704432 6.789193 6.570431 2.304774 6.257641 2.076386 7.980603 7.877032 3.376920 5.349473 4.503480 3.965605 6.098401 5.770579 6.910116 6.791954 2.453096 3.981004 1.089301 8.447821 8.897234 8.700230 2.101819 3.207192 3.664277 6.650762 1.755153 0.000000 2.904480 6.285106 11.176683 9.666245 9.369304 3.473094 5.945343 10.436731 4.310497 8.278791 2.109203 4.062489 7.391503 5.507582 8.039018 6.099760 6.386976 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1.088938 8.003640 7.646841 6.314791 7.944476 8.336026 9.698018 5.392794 6.016614 5.059422 0.000000 4.061028 5.306676 10.094685 9.736272 8.217290 5.885548 2.231274 9.563624 3.833409 7.434069 4.441516 2.084265 6.514843 4.744429 6.988088 5.397270 5.403883 6.523957 4.701183 2.446492 8.658667 9.079367 7.317596 3.347625 5.778295 1.084572 6.510502 6.027602 5.269012 7.215641 7.162803 8.351854 6.042315 6.525372 6.013270 1.779051 0.000000 2.895406 6.332304 11.167919 10.561983 9.323226 5.939739 3.485325 10.350273 4.311688 8.177060 4.057979 2.108549 7.344522 5.507043 8.017896 6.064711 6.404911 7.631216 4.744678 3.152416 9.491935 10.049904 7.841993 2.764907 5.134670 1.089037 7.123210 6.708326 5.680413 8.416798 7.465679 8.841309 5.106630 6.038990 5.378326 1.779770 1.779587 0.000000 8.653800 7.365999 7.147047 7.518106 6.382226 7.623204 4.738827 5.600694 5.907041 4.504795 7.694967 6.372688 4.819510 5.516154 5.785782 4.672805 6.361022 6.504775 7.043521 5.496400 5.358992 6.497736 3.728249 7.437335 8.993971 6.474246 2.268330 1.066716 4.265935 7.379013 4.241948 4.232516 9.088186 9.219237 9.793077 7.480252 5.778269 6.507692 0.000000 C16H11F3N4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.25580959999974 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;4;9;10;11;12;5;6;7;8;1;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0F0F0F0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0207,.3907,-.4719;.7791,-2.2888,1.7777;-5.8423,-.8013,.5949;-4.6429,-1.7325,-.9728;-3.7425,-1.1823,1.0101;1.6965,-1.7785,-1.6009;1.6998,1.1823,1.8472;-5.2645,1.2698,-.9974;1.6818,-.283,.1099;-3.0173,.9022,-.6964;3.6779,-.761,-1.0345;3.6764,.7851,.7451;-2.0204,.0834,-.1134;.2781,-.5095,.3103;-2.4049,-.9544,.7429;-.659,.2902,-.329;-.1435,-1.5225,1.1604;-1.4848,-1.7655,1.3838;2.3147,-1.0026,-.8999;2.3156,.6087,.9716;-4.3382,.5861,-.6039;-4.6228,-.7939,.0353;-2.6474,2.1605,-1.3787;4.3888,.1271,-.244;4.3829,-1.5049,-2.0958;4.3793,1.7349,1.6287;-2.1339,3.1664,-.4536;-1.7052,3.9925,.3064;-.3019,1.0773,-.977;-1.8121,-2.562,2.0391;-1.9166,1.9371,-2.159;-3.5446,2.5283,-1.875;4.8,-.8063,-2.8199;3.6655,-2.1567,-2.5824;5.1836,-2.0978,-1.6567;5.1742,1.2183,2.1644;3.6584,2.134,2.3339;4.8041,2.543,1.035;-1.3267,4.725,.9833; 0.3599711 0.0873410 0.0810533 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= 1199 RedAO= T EigKep= 1.40D-06 NBF= 1199 NBsUse= 1193 1.00D-06 EigRej= 9.06D-07 NBFU= 1193 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= 1339 1339 1339 1339 1339 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1834.42805557258 -1834.52961798816 -0.101562415590 -1834.52920411112 0.000413877044 -1834.53037404122 -0.001169930103 -1834.53046142672 -0.000087385499 -1834.53047040407 -0.000008977350 -1834.53047199796 -0.000001593886 -1834.53047204108 -0.000000043116 -1834.53047205938 -0.000000018301 -1834.53047206008 -0.000000000708 -1834.53047206040 -0.000000000320 -1834.53047205998 0.000000000426 -1834.53047206 12 1.828066428431e+03 -1.002279394423e+04 3.504670006424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771102363 LenY= 3769232307 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. 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4.39314 4.40263 4.42352 4.42643 4.43807 4.44817 4.45845 4.46077 4.46548 4.46637 4.47019 4.48172 4.50851 4.51419 4.51817 4.52053 4.53603 4.54821 4.56925 4.57794 4.60137 4.60445 4.62432 4.63373 4.64380 4.64937 4.65414 4.66323 4.68862 4.69317 4.69464 4.70770 4.72037 4.72762 4.72834 4.73352 4.73889 4.73997 4.76043 4.76379 4.77035 4.77870 4.78465 4.79163 4.80357 4.81374 4.81574 4.82846 4.83544 4.84971 4.87022 4.87987 4.90450 4.90734 4.91330 4.91551 4.92506 4.93838 4.94099 4.96940 4.98709 4.99584 5.02383 5.02509 5.02734 5.08381 5.09317 5.10628 5.12077 5.12652 5.13389 5.13849 5.15920 5.17346 5.18176 5.19076 5.20575 5.23115 5.25470 5.30933 5.31793 5.32371 5.34068 5.34795 5.37833 5.41714 5.42470 5.45539 5.47018 5.52655 5.55885 5.56606 5.57530 5.57763 5.59267 5.60615 5.62850 5.64068 5.65858 5.66830 5.67541 5.68601 5.70341 5.71994 5.73446 5.73768 5.76608 5.77769 5.78015 5.79483 5.83356 5.84901 5.87172 5.87983 5.89481 5.89845 5.92343 5.94447 5.95936 5.96889 5.98077 6.01770 6.04388 6.04486 6.12740 6.13561 6.18916 6.27629 6.28061 6.29088 6.33864 6.38843 6.40145 6.49932 6.50875 6.52786 6.55057 6.55089 6.55343 6.58613 6.60348 6.60780 6.62401 6.63156 6.63750 6.64219 6.66352 6.67709 6.72622 6.75120 6.75183 6.75867 6.76832 6.76984 6.79140 6.82073 6.85467 6.89218 6.91257 6.91759 6.92139 6.92269 6.93655 6.94047 7.00911 7.01127 7.03125 7.08050 7.12295 7.13182 7.13602 7.14733 7.16968 7.17374 7.21299 7.21625 7.22122 7.26572 7.27005 7.28902 7.30931 7.31054 7.31568 7.32027 7.32591 7.32750 7.33743 7.35613 7.36706 7.37923 7.38429 7.38685 7.39547 7.40102 7.40450 7.41683 7.42919 7.44839 7.45698 7.47316 7.48443 7.51302 7.54941 7.57618 7.58198 7.60765 7.60966 7.62073 7.62805 7.66481 7.67041 7.68030 7.70462 7.72756 7.75187 7.77172 7.77996 7.79601 7.83646 7.84794 7.90171 7.91301 7.91627 7.93864 7.95821 7.96770 8.03155 8.05288 8.07478 8.08927 8.11126 8.11633 8.15381 8.16922 8.21649 8.22552 8.24034 8.25628 8.28425 8.29989 8.33631 8.38017 8.38974 8.41867 8.46585 8.52396 8.56049 8.59585 8.75236 8.79544 8.93811 8.94469 9.09720 9.38134 10.44854 10.48938 10.51171 10.54133 10.56239 10.60641 10.63533 10.64924 10.74985 10.86177 10.87114 10.89623 11.13641 11.13961 11.32014 11.34694 11.40657 11.41199 11.50231 11.72839 14.38720 14.39040 14.40942 14.41327 14.43770 14.47544 14.48352 14.48938 14.57513 14.66470 14.66864 14.67430 14.82630 14.87256 14.89321 15.01143 15.06566 15.09583 15.10021 15.14545 17.45183 17.73869 18.02141 19.29621 19.32429 19.34204 19.35345 19.36982 19.37518 19.38103 19.39162 19.42863 19.44900 19.45644 19.49985 19.69690 19.76235 19.83301 24.00724 24.19452 24.36411 24.37642 24.39728 24.66968 24.68084 24.98402 25.02826 25.12535 25.19413 25.27025 25.39154 25.45000 25.82055 27.03714 36.08535 36.11049 36.13487 36.22721 50.25732 50.44911 50.49221 50.49413 67.00973 67.04582 67.05366 189.73023 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S F F F O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.384606 -0.546805 -0.500216 -0.518452 -0.888792 -0.811618 -0.807763 -0.845423 -0.361432 -0.803205 -0.602711 -0.588541 -0.319438 0.333320 0.198207 -0.274680 0.411241 0.210288 1.504009 1.446629 0.750239 1.552316 -0.354732 0.680970 -0.280811 -0.287155 0.250421 -0.334932 0.203092 0.178968 0.220232 0.206387 0.177634 0.195797 0.178365 0.178963 0.195805 0.177726 0.260700 -0.00000 5.1523 1.9640 -0.7084 5.5592 -214.2601 -161.6123 -162.6313 2.0042 -2.7448 -3.5243 -34.7588 17.8889 16.8699 2.0042 -2.7448 -3.5243 109.8712 1.8626 -8.4082 3.2527 -51.9448 41.8352 -8.0061 -2.6924 27.9051 23.5648 -15318.1629 -2266.1872 -1283.2544 121.9931 -35.3839 111.3658 78.4353 4.3482 -30.7345 -2539.9785 -2229.0550 -586.0872 122.8272 -24.1624 4.7536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2023-03-15T00:00:00.000 0 Single Point trifludimoxazin CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5304721 RMSD=2.913e-09 Dipole=2.0231345,0.7900019,-0.2579379 Quadrupole=-25.8748845,13.5342803,12.3406042,1.4451042,-1.7220662,-2.5927067 PG=C01 [X(C16H11F3N4O4S1)] 0 6.0882060233 0.4567731496 -0.5018376966 0 0.8684996279 -2.3329508692 1.6630051635 0 -5.7643696493 -0.8150133955 0.5882449804 0 -4.5727367551 -1.673938689 -1.0260422317 0 -3.660926581 -1.2075512862 0.9730658759 0 1.7624917766 -1.6741159035 -1.6961526011 0 1.7804542695 1.1345661402 1.8769901557 0 -5.2025031301 1.3247579529 -0.9165303266 0 1.7549525797 -0.2541394211 0.0779365661 0 -2.9524414512 0.9510428171 -0.6461004596 0 3.7447972953 -0.6762616409 -1.098818398 0 3.7508841412 0.7911923014 0.746088092 0 -1.9495832382 0.110747286 -0.1055574353 0 0.3532083881 -0.4932674565 0.2773439596 0 -2.3257367395 -0.9643248342 0.7074329059 0 -0.5901440231 0.3306272138 -0.3206857125 0 -0.0601405902 -1.5434046974 1.0854282274 0 -1.3993220034 -1.7997917429 1.306664745 0 2.3831873787 -0.9274922899 -0.9661086138 0 2.3920738324 0.6012263488 0.9734165133 0 -4.2718398831 0.6273467243 -0.5589542791 0 -4.5486291882 -0.7798027763 0.0216387113 0 -2.5903244676 2.2387849888 -1.2755806481 0 4.4585604722 0.178818687 -0.2751587309 0 4.4448378873 -1.3714654979 -2.1958816737 0 4.4569847248 1.7039030336 1.6654731125 0 -2.0734682828 3.2051806976 -0.3110458602 0 -1.6419356863 3.9988196735 0.4812928359 0 -0.2393531424 1.1461605335 -0.9362691181 0 -1.7201792758 -2.6248227572 1.9288980065 0 -1.8640323686 2.0516175818 -2.0695385448 0 -3.4917146444 2.6251388349 -1.7497155255 0 4.8553489149 -0.6409376957 -2.8916278328 0 3.7260495746 -2.0036969184 -2.705680945 0 5.2500150993 -1.9804746857 -1.7880333593 0 5.2567555898 1.1669287465 2.1732238929 0 3.7396381606 2.0700154198 2.3918839933 0 4.8757166277 2.5382409045 1.1046303784 0 -1.2610315959 4.7024085614 1.1868117353