Gaussian 16 GINC-GANDULLAS APULGAR Optimization lactofen CONF139 octanol EM64L-G16RevC.01 29-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 118 118 780 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H15ClF3NO7)] C1[X(C19H15ClF3NO7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 446.65400959999977 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5446,1.9274,2.342;-5.5074,.8558,1.2131;-5.9218,2.032,-.5382;-5.2979,-.0121,-.7447;2.3054,-2.0001,.4741;.1936,2.979,-.3188;-.0548,-2.8527,-.2021;2.3228,-1.8384,-1.7603;.6398,-4.9352,-.6364;4.8973,-1.096,-.3845;5.9505,.7333,-.0743;4.9326,.1064,-.2378;2.4865,.1333,-.4413;2.1611,-3.4194,.4025;1.3065,2.2142,-.3001;3.6795,.8235,-.2614;1.292,.834,-.4608;2.5046,2.9006,-.1294;2.3994,-1.3448,-.6689;-1.0532,2.4307,-.2548;3.6907,2.2043,-.1099;-3.6706,1.5513,-.0929;2.2572,-3.9528,1.8191;-1.5526,1.944,.9472;-1.8566,2.4488,-1.3826;.8358,-3.8203,-.2233;-2.863,1.5039,1.0331;-3.1663,2.0139,-1.3031;-5.0989,1.1052,-.0323;-1.3539,-3.1059,-.769;-2.1333,-1.8167,-.7248;2.961,-3.8459,-.2085;.3617,.2974,-.6055;2.5002,3.9758,-.01;4.6188,2.7403,.0259;3.2224,-3.6937,2.2532;2.1777,-5.0386,1.8097;1.4667,-3.5539,2.455;-1.4577,2.8261,-2.315;-3.2349,1.1416,1.9815;-3.7837,2.0472,-2.1912;-1.8522,-3.8872,-.1918;-1.2402,-3.4603,-1.7952;-1.6625,-1.0404,-1.3295;-2.2477,-1.4491,.2952;-3.1297,-1.9933,-1.1295; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4977007/Gau-3152.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4977007/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/octanol/CO #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 lactofen CONF139 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.721 1.3342 1.3386 1.3399 1.4284 1.3209 1.3505 1.3636 1.3153 1.4399 1.2002 1.2049 1.2118 1.2066 1.444 1.39 1.3849 1.4981 1.5167 1.5195 1.0932 1.3897 1.3913 1.3891 1.0836 1.3756 1.0818 1.3896 1.3848 1.0804 1.3864 1.3902 1.4976 1.0895 1.0888 1.0902 1.3851 1.3823 1.082 1.0813 1.0821 1.5071 1.0917 1.0916 1.0908 1.0902 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 23 26 32 26 32 32 17 18 18 13 21 21 15 33 33 21 34 34 8 13 13 24 25 25 18 35 35 28 29 29 36 37 38 37 38 38 20 27 27 28 39 39 9 14 14 24 40 40 25 41 41 3 4 22 4 22 22 31 42 43 42 43 43 44 45 46 45 46 46 117.1735 121.6758 118.3707 123.8114 117.747 118.4416 119.4005 124.021 116.5422 107.2306 111.7745 109.9865 110.3134 109.7775 107.7615 123.525 115.5891 120.8772 120.0223 119.0055 120.9713 119.461 119.4619 121.0766 119.6381 120.0284 120.3333 125.3367 111.2296 123.201 120.6673 119.1434 120.034 119.6491 120.9224 119.4283 120.4653 120.8287 118.706 110.1631 109.7622 111.7281 107.7772 108.8359 108.4735 119.6011 120.0561 120.325 119.9163 119.4975 120.5712 125.1757 112.9406 121.8174 119.3341 121.5684 119.0937 119.8984 121.1783 118.9221 107.097 107.153 112.6708 106.5639 111.3933 111.6237 107.7354 109.2357 109.4636 111.1361 111.0509 108.1968 111.6742 111.7205 108.8635 108.8959 107.7046 107.8281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 46 172.7464 -66.2375 53.421 2.9818 177.5668 12.1604 -168.9082 75.6011 -108.9257 -3.0658 179.8634 -175.2622 63.9033 -54.398 0.3072 -179.3271 -179.7017 0.664 179.9521 -0.4209 -2.3164 177.3106 -0.0072 179.7251 -177.9055 1.8267 89.4615 -95.8173 -92.7477 81.9736 -60.0325 -178.5567 61.0704 178.0331 59.5089 -60.864 59.4271 -59.0971 -179.47 -19.1225 163.695 100.0866 -77.0958 -140.0824 42.7352 179.3207 -0.4071 0.4438 -179.284 -179.4158 0.7599 -0.4539 179.7218 -179.9566 -0.121 0.4127 -179.7517 0.0251 -179.8131 179.8488 0.0107 -4.5333 173.9327 -179.9663 -1.5003 -173.8641 4.7348 1.6384 -179.7628 1.1027 -179.6091 -178.9855 0.3027 -0.9651 179.4257 179.1213 -0.4879 8.4806 128.8668 -112.1433 -171.6062 -51.2199 67.77 178.5875 -0.7185 0.1285 -179.1775 -0.4135 179.2045 -178.9971 0.6209 62.4906 -59.7476 -178.719 -177.8737 59.888 -59.0833 -57.3736 -179.6118 61.4168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 811 A 780 A 1253 811 3426.3385266778 46 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= 780 RedAO= T EigKep= 1.19D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.23D-07 NBFU= 775 Berny optimization. local minimum Step number 44 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00192 0.00382 0.00540 0.00580 0.00646 0.01079 0.01169 0.01633 0.01710 0.01806 0.01953 0.02127 0.02142 0.02238 0.02251 0.02274 0.02295 0.02296 0.02308 0.02328 0.02358 0.02444 0.02511 0.02630 0.02797 0.03219 0.03572 0.03991 0.04612 0.05059 0.05518 0.05693 0.05747 0.05800 0.05914 0.05950 0.06237 0.07650 0.08369 0.09007 0.10625 0.11017 0.11176 0.11620 0.13668 0.15342 0.15835 0.15907 0.15974 0.15989 0.15995 0.16008 0.16014 0.16061 0.16078 0.16217 0.16471 0.19036 0.20966 0.21560 0.21999 0.22618 0.22769 0.23238 0.23506 0.23600 0.24173 0.24674 0.24766 0.24935 0.25021 0.25091 0.25119 0.25319 0.25444 0.25715 0.26113 0.26758 0.27278 0.29038 0.30220 0.30700 0.30981 0.31451 0.32327 0.33154 0.33752 0.34171 0.34521 0.34643 0.34710 0.34763 0.34808 0.34859 0.34939 0.35134 0.35480 0.35572 0.35745 0.35773 0.35790 0.35812 0.35910 0.38234 0.38607 0.40401 0.42384 0.43372 0.43724 0.44080 0.45651 0.47192 0.47549 0.47931 0.48077 0.48572 0.49499 0.50654 0.51643 0.53181 0.55606 0.56894 0.57588 0.59462 0.61915 0.66033 0.97713 1.00500 1.01648 1.04256 2.27552 -1.21919102e-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 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.30610 2.55100 2.56715 2.56919 2.74115 2.52473 2.58375 2.61592 2.50673 2.76438 2.28421 2.29285 2.32727 2.32239 2.75278 2.64291 2.62580 2.83975 2.87245 2.88480 2.06164 2.63748 2.64110 2.63975 2.04554 2.61005 2.04569 2.63765 2.62792 2.04329 2.62811 2.63829 2.83964 2.06257 2.06251 2.06449 2.62732 2.62270 2.04651 2.04334 2.04700 2.85391 2.06368 2.06263 2.06401 2.06440 2.06527 2.04092 2.09496 2.05481 2.15166 2.06191 2.06959 2.08103 2.17259 2.02946 1.86216 1.95094 1.90101 1.93636 1.94291 1.87121 2.14894 2.02015 2.11407 2.09954 2.07044 2.11296 2.08526 2.08516 2.11269 2.08465 2.08422 2.11431 2.18135 1.94003 2.15750 2.10235 2.07846 2.10081 2.08840 2.09020 2.10450 2.11379 2.09908 2.07010 1.91052 1.91168 1.93070 1.89975 1.90603 1.90485 2.09474 2.09058 2.09778 2.09129 2.07323 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-0.00099 0.00084 0.00062 -0.00308 -0.00275 0.00221 0.00239 -0.00018 -0.00060 0.00131 0.00137 0.00133 0.00037 0.00074 0.00029 0.00066 0.00049 0.00011 0.00128 0.00090 -0.00019 -0.00002 -0.00091 -0.00075 -0.00143 -0.00167 -0.00066 -0.00091 -0.00004 -0.00010 -0.00010 -0.00025 -0.00030 -0.00031 -0.00009 -0.00014 -0.00014 0.00155 0.00115 0.00169 0.00129 0.00159 0.00119 0.00043 0.00026 0.00009 -0.00008 -0.00022 -0.00036 0.00010 -0.00004 -0.00030 -0.00020 0.00007 0.00017 -0.00017 -0.00028 -0.00003 -0.00014 0.00034 0.00047 0.00016 0.00030 -0.00038 -0.00032 -0.00020 -0.00014 0.00006 -0.00005 -0.00028 -0.00039 0.00004 0.00018 0.00037 0.00051 0.00377 0.00385 0.00390 0.00344 0.00352 0.00357 -0.00009 0.00002 -0.00022 -0.00012 0.00003 -0.00011 -0.00003 -0.00017 0.00114 0.00106 0.00117 0.00113 0.00105 0.00116 0.00110 0.00102 0.00113 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 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0.00013 0.00012 0.00007 0.00010 0.00002 0.00006 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00010 -0.00012 -0.00010 -0.00012 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00010 0.00010 0.00011 0.00010 0.00009 0.00010 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 3.30610 2.55101 2.56715 2.56920 2.74114 2.52473 2.58376 2.61592 2.50674 2.76437 2.28421 2.29285 2.32727 2.32239 2.75278 2.64291 2.62580 2.83975 2.87246 2.88480 2.06165 2.63748 2.64110 2.63975 2.04554 2.61005 2.04569 2.63765 2.62792 2.04329 2.62812 2.63829 2.83964 2.06257 2.06251 2.06449 2.62732 2.62270 2.04651 2.04334 2.04700 2.85391 2.06368 2.06263 2.06401 2.06440 2.06527 2.04091 2.09496 2.05481 2.15166 2.06191 2.06959 2.08103 2.17259 2.02946 1.86217 1.95093 1.90100 1.93637 1.94291 1.87121 2.14894 2.02015 2.11407 2.09953 2.07044 2.11296 2.08526 2.08516 2.11269 2.08465 2.08422 2.11431 2.18133 1.94004 2.15750 2.10234 2.07846 2.10081 2.08840 2.09020 2.10450 2.11379 2.09908 2.07011 1.91052 1.91168 1.93070 1.89975 1.90603 1.90485 2.09473 2.09059 2.09779 2.09128 2.07323 2.11867 2.18402 1.97589 2.12267 2.07712 2.11358 2.09243 2.08555 2.10335 2.09428 1.86483 1.86246 1.97330 1.85009 1.95475 1.95080 1.86363 1.88447 1.88826 1.96358 1.95953 1.90118 1.93548 1.93621 1.90945 1.90003 1.88927 1.89229 2.98382 -1.17968 0.88473 0.03113 3.07578 0.07457 -3.07461 1.49841 -1.70325 -0.04840 3.13037 -3.01577 1.15200 -0.90308 0.21672 -2.90114 -2.93243 0.23289 -3.11602 0.00126 0.04191 -3.12400 -0.00122 -3.13051 3.12536 -0.00393 1.32929 -1.90767 -1.79640 1.24982 -1.04851 -3.13017 1.05261 3.10577 1.02411 -1.07630 1.02344 -1.05823 3.12455 -0.30116 2.87613 1.77507 -1.33082 -2.38326 0.79403 3.13528 -0.01881 0.00168 3.13077 -3.13630 0.00108 -0.00214 3.13524 3.11595 -0.01168 -0.00173 -3.12936 0.00213 3.12964 -3.13518 -0.00767 -0.08012 3.07524 3.12231 -0.00550 -3.08222 0.06127 -0.00064 -3.14034 -0.00369 -3.13506 3.11574 -0.01564 -0.00238 3.13689 -3.12216 0.01710 0.04939 2.15738 -2.05261 -3.11382 -1.00583 1.06736 -3.12026 0.01123 0.00759 3.13909 0.00453 -3.13475 -3.13900 0.00490 1.07976 -1.03392 -3.12077 -3.13908 1.03044 -1.05642 -0.98693 -3.10060 1.09573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000918 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.205558e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.7495 1.3499 1.3585 1.3596 1.4506 1.336 1.3673 1.3843 1.3265 1.4628 1.2088 1.2133 1.2315 1.229 1.4567 1.3986 1.3895 1.5027 1.52 1.5266 1.091 1.3957 1.3976 1.3969 1.0825 1.3812 1.0825 1.3958 1.3906 1.0813 1.3907 1.3961 1.5027 1.0915 1.0914 1.0925 1.3903 1.3879 1.083 1.0813 1.0832 1.5102 1.0921 1.0915 1.0922 1.0924 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 23 26 32 26 32 32 17 18 18 13 21 21 15 33 33 21 34 34 8 13 13 24 25 25 18 35 35 28 29 29 36 37 38 37 38 38 20 27 27 28 39 39 9 14 14 24 40 40 25 41 41 3 4 22 4 22 22 31 42 43 42 43 43 44 45 46 45 46 46 116.9362 120.0323 117.7318 123.2813 118.1386 118.5786 119.2343 124.4803 116.2793 106.6941 111.7804 108.9198 110.9452 111.3207 107.2124 123.125 115.7462 121.1274 120.2946 118.6274 121.0638 119.4767 119.4711 121.0483 119.4415 119.4171 121.1409 124.9819 111.1553 123.6157 120.4556 119.0867 120.3674 119.6563 119.7599 120.579 121.1114 120.2686 118.6082 109.4649 109.5314 110.6209 108.8479 109.2073 109.1401 120.0197 119.7816 120.1941 119.822 118.7871 121.3909 125.1348 113.2105 121.6197 119.0106 121.0995 119.8873 119.4931 120.5133 119.9935 106.8473 106.7112 113.0619 106.0023 111.9986 111.7719 106.7781 107.9723 108.1892 112.5053 112.2727 108.9298 110.8947 110.9365 109.4035 108.8636 108.2473 108.4203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 170.9601 -67.5917 50.691 1.7843 176.2309 4.2767 -176.1581 85.8445 -97.5983 -2.7691 179.3613 -172.7977 65.9975 -51.7498 12.4134 -166.229 -168.0172 13.3404 -178.5361 0.0727 2.3998 -178.9913 -0.0708 -179.3657 179.0688 -0.2261 76.1688 -109.2948 -102.9203 71.616 -60.0754 -179.3459 60.3097 177.9477 58.6772 -61.6673 58.6383 -60.6322 179.0233 -17.2546 164.7913 101.7039 -76.2502 -136.5509 45.4951 179.6397 -1.0769 0.0972 179.3807 -179.6976 0.0613 -0.123 179.6358 178.5327 -0.6675 -0.0989 -179.2991 0.1219 179.3155 -179.6326 -0.4391 -4.5912 176.1975 178.896 -0.3154 -176.5968 3.5114 -0.0366 -179.9284 -0.2109 -179.6262 178.5193 -0.896 -0.1364 179.7303 -178.8872 0.9795 2.824 123.6033 -117.6121 -178.4144 -57.635 61.1496 -178.7788 0.6437 0.4344 179.857 0.2595 -179.6079 -179.8516 0.281 61.8649 -59.2394 -178.8073 -179.8564 59.0393 -60.5286 -56.5471 -177.6514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0566718838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5446,1.9274,2.342;-5.5074,.8558,1.2131;-5.9218,2.032,-.5382;-5.2979,-.0121,-.7447;2.3054,-2.0001,.4741;.1936,2.979,-.3188;-.0548,-2.8527,-.2021;2.3228,-1.8384,-1.7603;.6398,-4.9352,-.6364;4.8973,-1.096,-.3845;5.9505,.7333,-.0744;4.9326,.1064,-.2378;2.4865,.1333,-.4413;2.1611,-3.4194,.4025;1.3065,2.2142,-.3001;3.6795,.8235,-.2614;1.292,.834,-.4608;2.5046,2.9006,-.1294;2.3994,-1.3448,-.6689;-1.0532,2.4307,-.2548;3.6907,2.2042,-.1099;-3.6706,1.5513,-.0929;2.2572,-3.9528,1.8191;-1.5526,1.944,.9472;-1.8567,2.4488,-1.3826;.8358,-3.8203,-.2233;-2.8631,1.5039,1.033;-3.1663,2.0139,-1.3031;-5.0989,1.1052,-.0323;-1.3539,-3.1059,-.769;-2.1333,-1.8167,-.7248;2.961,-3.8459,-.2085;.3617,.2974,-.6055;2.5002,3.9758,-.01;4.6188,2.7403,.0259;3.2224,-3.6937,2.2532;2.1777,-5.0386,1.8097;1.4667,-3.5539,2.455;-1.4577,2.8261,-2.315;-3.2349,1.1416,1.9815;-3.7837,2.0472,-2.1912;-1.8522,-3.8872,-.1918;-1.2402,-3.4603,-1.7952;-1.6625,-1.0404,-1.3295;-2.2477,-1.4491,.2952;-3.1297,-1.9933,-1.1295; 0.000000 5.201127 0.000000 6.100882 2.149938 0.000000 5.990270 2.151769 2.147108 0.000000 5.199712 8.351152 9.217891 7.952878 0.000000 2.954832 6.273474 6.192237 6.267791 5.466230 0.000000 5.437094 6.744385 7.641688 5.987843 2.598964 5.838163 0.000000 6.263565 8.798352 9.189480 7.902013 2.240321 5.460614 3.018196 0.000000 7.574254 8.645473 9.571118 7.713986 3.552796 7.933141 2.237827 3.699444 0.000000 6.796328 10.706064 11.263301 10.259030 2.876199 6.223748 5.257587 3.012002 5.738378 0.000000 7.032193 11.530653 11.952170 11.293023 4.588972 6.184253 6.995619 4.755657 7.787862 2.133477 0.000000 6.322312 10.566909 11.027980 10.243737 3.441777 5.542241 5.799199 3.593189 6.633539 1.211808 1.206622 0.000000 4.489247 8.195169 8.620539 7.791664 2.328566 3.656505 3.928289 2.377841 5.397984 2.706798 3.534712 2.454705 0.000000 6.298507 8.817032 9.794700 8.280280 1.428431 6.732822 2.365748 2.683919 2.385639 3.674805 5.641931 4.530099 3.666024 0.000000 3.238803 7.110842 7.234535 6.983719 4.399698 1.350467 5.247478 4.425864 7.188285 4.884546 4.879665 4.194689 2.396306 5.741199 0.000000 5.083270 9.304515 9.681038 9.029176 3.225167 4.098878 5.240487 3.342618 6.522505 2.276596 2.280492 1.443981 1.389979 4.555046 2.750760 0.000000 3.524890 7.002430 7.313029 6.650063 3.151634 2.414099 3.933447 3.145223 5.808547 4.090116 4.675617 3.719277 1.384929 4.426238 1.389651 2.395851 0.000000 4.043834 8.377052 8.480911 8.351128 4.941710 2.320022 6.297294 5.015061 8.070576 4.665130 4.071237 3.703356 2.784854 6.351629 1.391294 2.390020 2.418943 0.000000 5.332985 8.420306 8.981217 7.812188 1.320867 4.866586 2.917919 1.200213 3.998459 2.526377 4.157252 2.951103 1.498142 2.347004 3.741287 2.550813 2.452907 4.280897 0.000000 2.693582 4.947211 4.893149 4.921881 5.607414 1.363569 5.377150 5.646992 7.567573 6.918318 7.208727 6.421235 4.223958 6.707247 2.370027 4.998142 2.844625 3.590853 5.132867 0.000000 4.901700 9.390084 9.623622 9.279589 4.465015 3.587974 6.293621 4.575789 7.781824 3.524643 2.696620 2.441258 2.418409 5.850421 2.391821 1.389060 2.784735 1.375588 3.817875 4.751518 0.000000 3.980238 2.358639 2.344606 2.348858 6.974734 4.125752 5.699277 7.084560 7.807061 8.972359 9.655879 8.724911 6.327870 7.678711 5.025344 7.387996 5.027679 6.320997 6.750141 2.765948 7.390263 0.000000 6.534602 9.153094 10.405352 8.898467 2.371576 7.541830 3.262003 4.157754 3.100054 4.470667 6.259738 5.278710 4.675296 1.516717 6.589900 5.400393 5.389119 7.129292 3.607176 7.483902 6.609452 8.312084 0.000000 1.720968 4.110409 4.615685 4.551537 5.537459 2.392345 5.154857 6.054350 7.391726 7.253708 7.668488 6.843852 4.639002 6.546300 3.130985 5.485500 3.362481 4.305175 5.389451 1.389623 5.355110 2.392122 7.074394 0.000000 3.983201 4.754284 4.172818 4.278475 6.368888 2.369872 5.722455 5.999197 7.830266 7.692744 8.099789 7.272645 5.011008 7.332455 3.351453 5.877731 3.656692 4.560138 5.745866 1.384833 5.696740 2.399838 8.255635 2.403162 0.000000 6.443887 8.010369 8.945096 7.238622 2.441218 6.830297 1.315281 2.915731 1.204947 4.893222 6.849642 5.674728 4.289965 1.519483 6.053367 5.445495 4.682629 6.925664 2.961640 6.530305 6.667758 7.012847 2.491863 6.348413 6.920688 0.000000 2.695906 2.728535 3.479040 3.374479 6.269219 3.653344 5.328399 6.772463 7.517902 8.306170 8.916234 8.021226 5.715734 7.062469 4.434754 6.703993 4.465970 5.666880 6.221341 2.406891 6.689450 1.386447 7.524008 1.385082 2.782264 6.603615 0.000000 4.490807 3.626687 2.859751 2.993326 7.014975 3.631729 5.880254 6.721532 7.951147 8.691232 9.287974 8.388418 6.019391 7.798126 4.588253 7.026188 4.688080 5.858569 6.531461 2.395393 6.962675 1.390214 8.646611 2.769974 1.382296 7.156895 2.410277 0.000000 5.201463 1.334223 1.338630 1.339940 8.045096 5.621784 6.413858 8.168988 8.353728 10.241809 11.055791 10.083214 7.658345 8.565595 6.506235 8.785942 6.411017 7.813206 7.914077 4.263148 8.858434 1.497580 9.117266 3.773559 3.760438 7.714864 2.508603 2.485042 0.000000 5.972286 6.072504 6.878733 5.012740 4.019831 6.294762 1.439924 4.013395 2.709035 6.577654 8.281105 7.079614 5.034759 3.718366 5.966687 6.405740 4.755880 7.167668 4.147113 5.568562 7.353955 5.245391 4.522835 5.337285 5.611094 2.367111 5.174482 5.457307 5.683444 0.000000 5.093960 4.720415 5.403715 3.643052 4.601472 5.345924 2.380532 4.574879 4.174083 7.075687 8.501429 7.339113 5.022529 4.720344 5.316136 6.401157 4.339207 6.642148 4.557540 4.407756 7.103946 3.755855 5.505578 4.156466 4.324844 3.616888 3.827430 4.009364 4.220454 1.507119 0.000000 7.219834 9.789824 10.656607 9.121182 2.074342 7.365490 3.175127 2.616460 2.599535 3.367820 5.470286 4.416831 4.014218 1.093173 6.282593 4.724690 4.974994 6.762417 2.604395 7.450627 6.094810 8.551156 2.148839 7.431767 8.013265 2.125391 8.005095 8.548661 9.460845 4.413676 5.507868 0.000000 3.488038 6.169714 6.518892 5.669791 3.197193 2.702117 3.203024 3.121038 5.240089 4.749987 5.630896 4.589623 2.137414 4.250718 2.158698 3.376835 1.083626 3.405175 2.617848 2.583754 3.868332 4.253789 5.247479 2.964226 3.186454 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0.1916423 0.0898337 0.0695802 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= 797 797 797 797 797 MxSgAt= 46 MxSgA2= 46. 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= 780 RedAO= T EigKep= 1.31D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.77D-07 NBFU= 775 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= 799 799 799 799 799 MxSgAt= 46 MxSgA2= 46. 1 2.73278265e+00 -1.59563108e+00 5.05287663e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 9 9 9 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007288519 -0.000834329 0.013069502 -0.005148360 -0.003695177 0.014172643 -0.010904676 0.010852974 -0.006464136 -0.003268400 -0.014290900 -0.008653186 0.001327726 0.003002719 0.011393654 0.001750027 0.012459977 -0.002324669 -0.000728123 0.010107522 0.003298924 -0.001005527 -0.007411714 -0.014533752 -0.002474235 -0.013511427 -0.005591166 0.001544328 -0.030162291 -0.003689868 0.028673910 0.016024445 0.004491393 -0.017796399 0.008482378 -0.000458204 -0.003207816 -0.001209275 -0.000907519 0.002037469 -0.010234478 0.001404822 0.005779280 -0.002832408 -0.000078588 -0.002220259 0.001904596 0.000160829 -0.004748676 -0.003771936 -0.000957199 0.002650887 0.004753983 0.000354299 0.001974923 0.010965839 0.002488454 -0.005976708 -0.003825264 -0.002214041 0.002540549 0.005869174 0.000750947 0.001848481 0.000563958 0.000211975 0.000702523 -0.002075367 0.004058862 -0.004574867 0.000109067 -0.003723872 0.000300773 0.002239738 -0.004331492 0.006549620 0.001976156 0.003361990 -0.002516717 -0.002416479 0.004199212 -0.002214945 0.000195569 -0.005298912 0.013574692 0.004307985 0.001326584 -0.010770749 -0.001869231 -0.004464157 -0.001734943 0.002915007 0.000090196 -0.001246798 0.002037805 -0.001389279 0.000002460 0.000660849 0.000165423 -0.001522297 0.000538674 0.000071555 0.001496874 -0.001596689 -0.000060630 0.001524865 0.001669275 -0.000407552 -0.000639428 -0.002032929 -0.001038178 -0.001582667 0.001803123 -0.000190686 0.001599480 0.000333522 0.000063790 -0.001294214 -0.000225261 -0.000136133 -0.001795631 -0.000513146 0.000235957 0.001572832 -0.001210857 0.001267426 0.002517074 -0.000707310 -0.000209060 0.001576275 0.000773301 -0.000440064 0.000748088 0.000241496 0.001808441 -0.002209223 -0.000362663 -0.000884536 0.030162291 0.006282269 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2074.59463947869 -2074.59481292721 -0.000173448514 -2074.59481288857 0.000000038636 -2074.59481449147 -0.000001602903 -2074.59481453741 -0.000000045942 -2074.59481456667 -0.000000029251 -2074.59481456975 -0.000000003087 -2074.59481457002 -0.000000000266 -2074.59481457013 -0.000000000109 -2074.59481457002 0.000000000104 -2074.59481457018 -0.000000000155 -2074.59481457021 -0.000000000027 -2074.59481457 12 2.067714800030e+03 -1.170635031284e+04 4.150092873229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 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) PT307567.200S 2023-03-30T10:58:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.278770 -0.145804 -0.090836 -0.057131 0.248473 0.048102 -0.064881 -0.158422 -0.356540 -0.059619 -0.031768 -0.145633 0.729546 -0.170554 -0.655165 0.204875 0.299693 -0.422956 -0.671880 -1.652670 -0.301246 -0.727110 -0.439832 1.116146 -0.209209 0.206532 0.071077 0.019881 0.896640 -0.116568 -0.463292 0.232879 0.230134 0.176938 0.193670 0.176300 0.188643 0.181984 0.181017 0.179710 0.181111 0.195527 0.199063 0.161312 0.170359 0.172733 -0.00000 -101.57464 -24.72898 -24.72403 -24.72373 -19.20086 -19.19108 -19.18195 -19.17746 -19.17669 -19.13875 -19.12811 -14.57248 -10.44463 -10.33561 -10.31904 -10.28018 -10.27336 -10.26379 -10.25712 -10.25444 -10.23645 -10.23007 -10.22422 -10.21512 -10.21492 -10.21048 -10.20921 -10.20627 -10.20354 -10.17228 -10.16334 -9.48935 -7.25408 -7.24416 -7.24365 -1.33104 -1.25371 -1.24530 -1.23978 -1.14127 -1.12278 -1.12073 -1.07814 -1.05021 -1.03799 -0.92337 -0.91141 -0.87266 -0.83611 -0.82192 -0.80587 -0.79524 -0.77571 -0.76990 -0.74175 -0.71482 -0.69015 -0.67524 -0.65756 -0.65125 -0.64153 -0.62376 -0.61320 -0.60956 -0.60857 -0.59180 -0.58190 -0.57836 -0.57461 -0.55814 -0.54673 -0.53434 -0.52873 -0.52504 -0.51444 -0.50370 -0.50135 -0.48915 -0.48899 -0.48766 -0.48216 -0.47768 -0.46816 -0.46225 -0.45633 -0.45225 -0.44821 -0.44486 -0.44361 -0.43663 -0.43249 -0.42902 -0.42561 -0.41397 -0.41046 -0.40645 -0.40192 -0.39609 -0.39552 -0.39022 -0.38296 -0.37393 -0.36979 -0.36349 -0.36047 -0.35825 -0.34626 -0.34095 -0.33723 -0.33683 -0.32223 -0.31933 -0.31466 -0.29433 -0.28928 -0.28849 -0.27436 -0.27029 -0.11446 -0.05550 -0.05343 -0.04214 -0.02470 -0.01505 -0.00871 -0.00658 0.00055 0.01344 0.01546 0.02236 0.02754 0.02980 0.03317 0.03537 0.04349 0.04611 0.04747 0.04913 0.05130 0.05355 0.06015 0.06706 0.07038 0.07237 0.07580 0.07818 0.07975 0.08495 0.08617 0.09020 0.09349 0.09507 0.09685 0.09931 0.10392 0.10652 0.10980 0.11080 0.11168 0.11658 0.11867 0.12179 0.12484 0.12592 0.12923 0.13166 0.13496 0.13980 0.14115 0.14352 0.14461 0.14896 0.15238 0.15360 0.15654 0.16112 0.16492 0.16607 0.16753 0.17045 0.17366 0.17782 0.17961 0.18159 0.18375 0.18592 0.18806 0.18940 0.19366 0.19484 0.19619 0.19971 0.20060 0.20424 0.20468 0.20794 0.21056 0.21321 0.21597 0.21787 0.22058 0.22446 0.22531 0.22793 0.22930 0.23095 0.23319 0.23501 0.23709 0.24095 0.24431 0.24671 0.24778 0.24942 0.25147 0.25340 0.25594 0.25789 0.26046 0.26262 0.26637 0.26942 0.27222 0.27501 0.27780 0.27819 0.27971 0.28323 0.28554 0.28694 0.29024 0.29381 0.29638 0.29910 0.30078 0.30449 0.30640 0.30774 0.31248 0.31934 0.32244 0.32498 0.32796 0.32956 0.33118 0.33668 0.34025 0.34122 0.34509 0.34875 0.35192 0.35574 0.35853 0.36049 0.36354 0.36467 0.36708 0.37330 0.37514 0.37859 0.38067 0.38436 0.38803 0.39106 0.39598 0.39816 0.40417 0.40643 0.40828 0.41274 0.41624 0.41907 0.42236 0.42902 0.43452 0.43632 0.43836 0.44630 0.44800 0.45504 0.45774 0.46080 0.46471 0.47040 0.48022 0.48316 0.48990 0.49166 0.49753 0.50195 0.50923 0.51557 0.52153 0.52389 0.52764 0.53274 0.54279 0.54284 0.54617 0.54980 0.55139 0.56238 0.56449 0.57464 0.57747 0.58135 0.58855 0.59239 0.59855 0.60045 0.60815 0.61193 0.61710 0.62782 0.63070 0.63834 0.64059 0.64380 0.65124 0.65282 0.65715 0.66067 0.66628 0.66723 0.67199 0.67556 0.68330 0.68960 0.69450 0.69604 0.69958 0.70124 0.70692 0.70822 0.71272 0.71410 0.72231 0.72692 0.73069 0.73688 0.74105 0.74657 0.74904 0.75111 0.75391 0.76260 0.77484 0.77811 0.78469 0.78727 0.79383 0.80938 0.81428 0.82261 0.82898 0.83274 0.84079 0.85236 0.85745 0.86498 0.86704 0.87405 0.87603 0.88322 0.88961 0.89553 0.89792 0.91265 0.91492 0.91943 0.93237 0.93847 0.94310 0.94708 0.95269 0.95901 0.97045 0.97094 0.98845 0.99192 1.00117 1.00384 1.01113 1.02368 1.02567 1.02905 1.03935 1.04197 1.04736 1.05466 1.05674 1.06629 1.06869 1.07125 1.08082 1.08891 1.10205 1.10372 1.10742 1.11746 1.12673 1.13388 1.14140 1.14689 1.15839 1.16960 1.17137 1.17622 1.19350 1.19852 1.20220 1.21765 1.22359 1.22911 1.24479 1.24513 1.25700 1.26097 1.26431 1.26756 1.27245 1.28041 1.29371 1.29816 1.30357 1.30716 1.31191 1.32999 1.33284 1.33889 1.35108 1.36277 1.36891 1.37417 1.38701 1.39493 1.39988 1.40727 1.41532 1.43031 1.43272 1.43832 1.44023 1.45511 1.46468 1.47502 1.48343 1.48648 1.49527 1.50333 1.50805 1.51474 1.51838 1.52413 1.52707 1.53167 1.53521 1.53856 1.54104 1.55254 1.55950 1.56180 1.56703 1.57066 1.58005 1.58233 1.59080 1.59704 1.60274 1.60626 1.61272 1.62149 1.63383 1.63761 1.63906 1.64949 1.66319 1.66499 1.67496 1.67836 1.68776 1.69005 1.69286 1.70494 1.71399 1.72239 1.72417 1.73237 1.73786 1.74393 1.75078 1.75950 1.76648 1.77785 1.77998 1.78741 1.79202 1.80801 1.82955 1.83687 1.84786 1.85629 1.87048 1.87466 1.87778 1.88546 1.88698 1.90246 1.91137 1.92029 1.92168 1.92422 1.93849 1.94197 1.95097 1.96792 1.97084 1.97665 1.98403 1.98695 1.98864 2.00488 2.00957 2.02278 2.03391 2.03834 2.03984 2.05264 2.05980 2.06788 2.08992 2.09733 2.10517 2.11185 2.13346 2.14111 2.14278 2.15209 2.16376 2.17430 2.18292 2.19873 2.21154 2.22338 2.22744 2.24074 2.26154 2.27113 2.28334 2.29375 2.31145 2.31527 2.32012 2.32412 2.33762 2.35601 2.36026 2.36912 2.40881 2.43009 2.44478 2.47261 2.47883 2.48248 2.49686 2.51722 2.53202 2.53770 2.54406 2.55795 2.56226 2.56954 2.58602 2.59802 2.60422 2.61824 2.63373 2.65195 2.65265 2.66105 2.66541 2.67444 2.68782 2.70392 2.70781 2.71197 2.71788 2.72642 2.73346 2.75047 2.75256 2.75899 2.77045 2.77154 2.77709 2.79136 2.79461 2.80133 2.81169 2.81440 2.81739 2.83049 2.83638 2.84343 2.84479 2.85723 2.86175 2.86942 2.88244 2.88629 2.89779 2.90983 2.91509 2.92621 2.93384 2.93768 2.94668 2.95644 2.96699 2.98263 2.99488 3.00197 3.01067 3.04049 3.04429 3.06468 3.07138 3.07578 3.09508 3.10417 3.10964 3.11890 3.12105 3.15601 3.17691 3.19290 3.19749 3.20621 3.21398 3.22981 3.24898 3.27500 3.28734 3.29466 3.32053 3.32869 3.33548 3.34582 3.34941 3.36248 3.36668 3.37791 3.39232 3.43360 3.45366 3.51832 3.52637 3.56044 3.56765 3.59156 3.61012 3.61323 3.64106 3.65210 3.66638 3.68990 3.70095 3.73569 3.74005 3.75134 3.75545 3.76106 3.77256 3.79634 3.80844 3.81498 3.81984 3.82600 3.83218 3.84042 3.84418 3.85053 3.89504 3.90006 3.92757 3.95729 3.99114 4.03539 4.05642 4.07714 4.09815 4.10300 4.11735 4.13322 4.15256 4.16550 4.18598 4.19321 4.20570 4.23504 4.24731 4.29466 4.32410 4.53258 4.69580 4.73385 4.82417 4.84049 4.89334 4.93074 5.00046 5.03667 5.06641 5.08383 5.09287 5.11270 5.13416 5.16866 5.21314 5.21877 5.25142 5.37974 5.39637 5.42833 5.57865 5.70095 5.73032 5.86404 5.90486 5.90854 6.24509 6.31004 6.35361 6.37317 6.38192 6.39530 6.42304 6.49538 6.70524 6.76038 9.81928 23.47511 23.59203 23.61109 23.79892 23.84868 23.85484 23.87636 23.90740 23.91260 23.92995 23.93982 23.96931 24.00227 24.01502 24.01885 24.06712 24.09441 24.15490 24.16547 26.02058 26.29178 26.82275 35.40048 49.88259 49.90481 49.92270 49.96789 49.98731 50.00099 50.00559 66.74186 66.77036 66.82840 215.82093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.237180 -0.140286 -0.087691 -0.068044 0.221349 0.026894 -0.069648 -0.180230 -0.354783 -0.043259 -0.036136 -0.182517 0.830556 -0.044912 -0.882513 0.208846 0.357045 -0.266429 -0.603959 -1.405476 -0.409684 -0.803442 -0.456743 1.156817 -0.179108 0.118768 -0.080936 0.169080 0.761875 -0.115459 -0.542719 0.232358 0.232187 0.180002 0.197612 0.178191 0.189007 0.181784 0.184319 0.179773 0.186492 0.199056 0.200640 0.169304 0.177996 0.176842 -0.00000 2.42681247e+00 -1.75645211e+00 9.00058782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1683 -4.4645 2.2877 7.9507 -226.5462 -186.3685 -184.6636 -0.8647 -14.0659 15.7494 -27.3535 12.8243 14.5292 -0.8647 -14.0659 15.7494 148.0480 -108.4547 2.1159 24.4831 50.7070 45.5410 43.0638 3.7163 23.5660 -10.6220 -13601.3906 -5781.9277 -1323.4634 -514.0940 -138.5491 416.8279 123.6119 -100.6720 34.3163 -2851.8348 -2114.2390 -1118.9472 105.1693 -93.4919 0.8129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-GANDULLAS APULGAR Optimization lactofen CONF139 octanol EM64L-G16RevC.01 132 C1[X(C19H15ClF3NO7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 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Optimization lactofen CONF139 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/octanol/CONF139/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.7495 1.3499 1.3585 1.3596 1.4506 1.336 1.3673 1.3843 1.3265 1.4628 1.2088 1.2133 1.2315 1.229 1.4567 1.3986 1.3895 1.5027 1.52 1.5266 1.091 1.3957 1.3976 1.3969 1.0825 1.3812 1.0825 1.3958 1.3906 1.0813 1.3907 1.3961 1.5027 1.0915 1.0914 1.0925 1.3903 1.3879 1.083 1.0813 1.0832 1.5102 1.0921 1.0915 1.0922 1.0924 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 46 170.9601 -67.5917 50.691 1.7843 176.2309 4.2767 -176.1581 85.8445 -97.5983 -2.7691 179.3613 -172.7977 65.9975 -51.7498 12.4134 -166.229 -168.0172 13.3404 -178.5361 0.0727 2.3998 -178.9913 -0.0708 -179.3657 179.0688 -0.2261 76.1688 -109.2948 -102.9203 71.616 -60.0754 -179.3459 60.3097 177.9477 58.6772 -61.6673 58.6383 -60.6322 179.0233 -17.2546 164.7913 101.7039 -76.2502 -136.5509 45.4951 179.6397 -1.0769 0.0972 179.3807 -179.6976 0.0613 -0.123 179.6358 178.5327 -0.6675 -0.0989 -179.2991 0.1219 179.3155 -179.6326 -0.4391 -4.5912 176.1975 178.896 -0.3154 -176.5968 3.5114 -0.0366 -179.9284 -0.2109 -179.6262 178.5193 -0.896 -0.1364 179.7303 -178.8872 0.9795 2.824 123.6033 -117.6121 -178.4144 -57.635 61.1496 -178.7788 0.6437 0.4344 179.857 0.2595 -179.6079 -179.8516 0.281 61.8649 -59.2394 -178.8073 -179.8564 59.0393 -60.5286 -56.5471 -177.6514 62.7807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00160 0.00192 0.00225 0.00289 0.00300 0.00520 0.00802 0.01441 0.01600 0.01623 0.01758 0.01793 0.01845 0.01930 0.01940 0.01960 0.01978 0.02087 0.02311 0.02520 0.02543 0.02743 0.02861 0.02898 0.03183 0.03248 0.03631 0.03953 0.04301 0.04323 0.04416 0.04476 0.04535 0.04553 0.05007 0.06092 0.06297 0.06683 0.08176 0.08910 0.09449 0.11036 0.11099 0.11278 0.11358 0.11713 0.11848 0.12213 0.12330 0.12412 0.12479 0.12503 0.12531 0.13348 0.13848 0.14948 0.15509 0.16553 0.16626 0.17021 0.17273 0.17894 0.18232 0.18570 0.18877 0.19240 0.19774 0.20455 0.20618 0.20713 0.21675 0.22203 0.22362 0.22551 0.23109 0.23242 0.23460 0.23923 0.24095 0.24227 0.24743 0.25615 0.26273 0.28859 0.29370 0.29895 0.31437 0.31565 0.31770 0.32343 0.33093 0.33360 0.33383 0.33500 0.33658 0.33715 0.33756 0.33994 0.34261 0.34311 0.34607 0.34966 0.35723 0.35970 0.36045 0.36271 0.36373 0.36483 0.36655 0.37405 0.39212 0.39854 0.41100 0.42306 0.42526 0.44669 0.45102 0.45717 0.46346 0.47046 0.47537 0.48428 0.50268 0.50501 0.51608 0.52401 0.53514 0.74217 0.82296 0.84146 1.40411 Angle between quadratic step and forces= 79.83 degrees. 1 2 0.00024114 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.30610 2.55100 2.56715 2.56919 2.74115 2.52473 2.58375 2.61592 2.50673 2.76438 2.28421 2.29285 2.32727 2.32239 2.75278 2.64291 2.62580 2.83975 2.87245 2.88480 2.06164 2.63748 2.64110 2.63975 2.04554 2.61005 2.04569 2.63765 2.62792 2.04329 2.62811 2.63829 2.83964 2.06257 2.06251 2.06449 2.62732 2.62270 2.04651 2.04334 2.04700 2.85391 2.06368 2.06263 2.06401 2.06440 2.06527 2.04092 2.09496 2.05481 2.15166 2.06191 2.06959 2.08103 2.17259 2.02946 1.86216 1.95094 1.90101 1.93636 1.94291 1.87121 2.14894 2.02015 2.11407 2.09954 2.07044 2.11296 2.08526 2.08516 2.11269 2.08465 2.08422 2.11431 2.18135 1.94003 2.15750 2.10235 2.07846 2.10081 2.08840 2.09020 2.10450 2.11379 2.09908 2.07010 1.91052 1.91168 1.93070 1.89975 1.90603 1.90485 2.09474 2.09058 2.09778 2.09129 2.07323 2.11867 2.18401 1.97590 2.12266 2.07713 2.11359 2.09243 2.08555 2.10335 2.09428 1.86484 1.86246 1.97330 1.85009 1.95474 1.95079 1.86363 1.88447 1.88826 1.96359 1.95953 1.90118 1.93548 1.93621 1.90945 1.90003 1.88927 1.89229 2.98382 -1.17970 0.88473 0.03114 3.07581 0.07464 -3.07454 1.49827 -1.70341 -0.04833 3.13044 -3.01589 1.15187 -0.90320 0.21666 -2.90124 -2.93245 0.23283 -3.11604 0.00127 0.04188 -3.12399 -0.00124 -3.13052 3.12534 -0.00395 1.32940 -1.90755 -1.79630 1.24994 -1.04851 -3.13018 1.05260 3.10577 1.02411 -1.07630 1.02343 -1.05823 3.12455 -0.30115 2.87615 1.77507 -1.33082 -2.38326 0.79404 3.13530 -0.01879 0.00170 3.13078 -3.13631 0.00107 -0.00215 3.13524 3.11598 -0.01165 -0.00173 -3.12936 0.00213 3.12965 -3.13518 -0.00766 -0.08013 3.07523 3.12232 -0.00550 -3.08220 0.06128 -0.00064 -3.14034 -0.00368 -3.13507 3.11575 -0.01564 -0.00238 3.13689 -3.12217 0.01710 0.04929 2.15728 -2.05272 -3.11392 -1.00592 1.06726 -3.12028 0.01124 0.00758 3.13910 0.00453 -3.13475 -3.13900 0.00490 1.07975 -1.03392 -3.12078 -3.13909 1.03043 -1.05642 -0.98693 -3.10060 1.09573 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00018 0.00019 0.00018 -0.00004 -0.00005 0.00001 0.00000 0.00004 0.00005 -0.00017 -0.00017 0.00038 0.00040 0.00039 0.00021 0.00027 0.00017 0.00022 0.00005 -0.00000 0.00007 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00028 -0.00030 -0.00027 -0.00029 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00022 -0.00022 -0.00021 -0.00021 -0.00021 -0.00020 -0.00004 -0.00004 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00006 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00018 0.00017 0.00018 0.00017 0.00016 0.00017 0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 3.30611 2.55100 2.56715 2.56919 2.74115 2.52473 2.58376 2.61591 2.50675 2.76437 2.28421 2.29284 2.32727 2.32238 2.75278 2.64291 2.62581 2.83974 2.87245 2.88480 2.06165 2.63748 2.64110 2.63975 2.04554 2.61005 2.04569 2.63765 2.62793 2.04329 2.62812 2.63829 2.83964 2.06257 2.06251 2.06449 2.62732 2.62270 2.04651 2.04334 2.04700 2.85391 2.06368 2.06263 2.06401 2.06439 2.06527 2.04090 2.09496 2.05482 2.15166 2.06190 2.06959 2.08103 2.17259 2.02946 1.86217 1.95093 1.90100 1.93637 1.94291 1.87121 2.14894 2.02014 2.11407 2.09953 2.07044 2.11296 2.08526 2.08516 2.11270 2.08465 2.08423 2.11430 2.18133 1.94005 2.15749 2.10235 2.07846 2.10080 2.08840 2.09021 2.10450 2.11379 2.09909 2.07010 1.91053 1.91168 1.93070 1.89975 1.90603 1.90485 2.09473 2.09058 2.09779 2.09129 2.07323 2.11867 2.18402 1.97587 2.12268 2.07713 2.11358 2.09243 2.08555 2.10334 2.09429 1.86483 1.86246 1.97330 1.85009 1.95474 1.95080 1.86363 1.88447 1.88827 1.96357 1.95953 1.90119 1.93548 1.93621 1.90945 1.90003 1.88926 1.89229 2.98399 -1.17951 0.88490 0.03111 3.07576 0.07466 -3.07454 1.49831 -1.70336 -0.04850 3.13027 -3.01550 1.15228 -0.90281 0.21687 -2.90097 -2.93229 0.23305 -3.11599 0.00127 0.04195 -3.12398 -0.00122 -3.13050 3.12534 -0.00394 1.32912 -1.90785 -1.79657 1.24965 -1.04850 -3.13016 1.05262 3.10578 1.02412 -1.07628 1.02344 -1.05822 3.12456 -0.30137 2.87593 1.77486 -1.33102 -2.38347 0.79383 3.13527 -0.01884 0.00168 3.13076 -3.13629 0.00109 -0.00214 3.13524 3.11592 -0.01170 -0.00174 -3.12935 0.00213 3.12963 -3.13517 -0.00767 -0.08011 3.07525 3.12233 -0.00550 -3.08222 0.06127 -0.00065 -3.14034 -0.00368 -3.13505 3.11574 -0.01563 -0.00238 3.13688 -3.12216 0.01710 0.04947 2.15746 -2.05254 -3.11375 -1.00576 1.06743 -3.12028 0.01122 0.00758 3.13908 0.00453 -3.13474 -3.13901 0.00490 1.07974 -1.03393 -3.12079 -3.13910 1.03041 -1.05645 -0.98695 -3.10063 1.09570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000916 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.402265e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 14 14 14 15 15 16 17 18 18 20 20 21 22 22 22 23 23 23 24 25 25 27 28 30 30 30 31 31 31 24 29 29 29 14 19 15 20 26 30 19 26 12 12 16 16 17 19 23 26 32 17 18 21 33 21 34 24 25 35 27 28 29 36 37 38 27 28 39 40 41 31 42 43 44 45 46 1.7495 1.3499 1.3585 1.3596 1.4506 1.336 1.3673 1.3843 1.3265 1.4628 1.2088 1.2133 1.2315 1.229 1.4567 1.3986 1.3895 1.5027 1.52 1.5266 1.091 1.3957 1.3976 1.3969 1.0825 1.3812 1.0825 1.3958 1.3906 1.0813 1.3907 1.3961 1.5027 1.0915 1.0914 1.0925 1.3903 1.3879 1.083 1.0813 1.0832 1.5102 1.0921 1.0915 1.0922 1.0924 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 14 15 26 10 10 11 16 16 17 5 5 5 23 23 26 6 6 17 12 12 13 13 13 15 15 15 21 5 5 8 6 6 24 16 16 18 27 27 28 14 14 14 36 36 37 1 1 20 20 20 28 7 7 9 22 22 24 22 22 25 2 2 2 3 3 4 7 7 7 31 31 42 30 30 30 44 44 45 5 6 7 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 19 20 30 11 16 16 17 19 19 23 26 32 26 32 32 17 18 18 13 21 21 15 33 33 21 34 34 8 13 13 24 25 25 18 35 35 28 29 29 36 37 38 37 38 38 20 27 27 28 39 39 9 14 14 24 40 40 25 41 41 3 4 22 4 22 22 31 42 43 42 43 43 44 45 46 45 46 46 116.9362 120.0323 117.7318 123.2813 118.1386 118.5786 119.2343 124.4803 116.2793 106.6941 111.7804 108.9198 110.9452 111.3207 107.2124 123.125 115.7462 121.1274 120.2946 118.6274 121.0638 119.4767 119.4711 121.0483 119.4415 119.4171 121.1409 124.9819 111.1553 123.6157 120.4556 119.0867 120.3674 119.6563 119.7599 120.579 121.1114 120.2686 118.6082 109.4649 109.5314 110.6209 108.8479 109.2073 109.1401 120.0197 119.7816 120.1941 119.822 118.7871 121.3909 125.1348 113.2105 121.6197 119.0106 121.0995 119.8873 119.4931 120.5133 119.9935 106.8473 106.7112 113.0619 106.0023 111.9986 111.7719 106.7781 107.9723 108.1892 112.5053 112.2727 108.9298 110.8947 110.9365 109.4035 108.8636 108.2473 108.4203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 19 19 19 14 14 20 20 15 15 30 30 26 26 26 10 10 11 11 17 17 19 19 16 16 19 19 16 16 17 17 5 5 5 26 26 26 32 32 32 5 5 23 23 32 32 6 6 18 18 6 6 17 17 12 12 13 13 15 15 34 34 6 6 25 25 6 6 24 24 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 20 20 20 20 39 39 7 7 7 42 42 42 43 43 5 5 5 5 5 6 6 6 6 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 30 30 30 30 30 30 30 30 14 14 14 19 19 15 15 20 20 26 26 30 30 30 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 31 31 31 31 31 31 31 31 23 26 32 8 13 17 18 24 25 9 14 31 42 43 13 21 13 21 12 21 12 21 15 33 15 33 5 8 5 8 36 37 38 36 37 38 36 37 38 7 9 7 9 7 9 13 33 13 33 21 34 21 34 18 35 18 35 16 35 16 35 1 27 1 27 28 39 28 39 24 40 24 40 25 41 25 41 2 3 4 2 3 4 22 40 22 40 22 41 22 41 44 45 46 44 45 46 44 45 170.9601 -67.5917 50.691 1.7843 176.2309 4.2767 -176.1581 85.8445 -97.5983 -2.7691 179.3613 -172.7977 65.9975 -51.7498 12.4134 -166.229 -168.0172 13.3404 -178.5361 0.0727 2.3998 -178.9913 -0.0708 -179.3657 179.0688 -0.2261 76.1688 -109.2948 -102.9203 71.616 -60.0754 -179.3459 60.3097 177.9477 58.6772 -61.6673 58.6383 -60.6322 179.0233 -17.2546 164.7913 101.7039 -76.2502 -136.5509 45.4951 179.6397 -1.0769 0.0972 179.3807 -179.6976 0.0613 -0.123 179.6358 178.5327 -0.6675 -0.0989 -179.2991 0.1219 179.3155 -179.6326 -0.4391 -4.5912 176.1975 178.896 -0.3154 -176.5968 3.5114 -0.0366 -179.9284 -0.2109 -179.6262 178.5193 -0.896 -0.1364 179.7303 -178.8872 0.9795 2.824 123.6033 -117.6121 -178.4144 -57.635 61.1496 -178.7788 0.6437 0.4344 179.857 0.2595 -179.6079 -179.8516 0.281 61.8649 -59.2394 -178.8073 -179.8564 59.0393 -60.5286 -56.5471 -177.6514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 811 A 780 A 780 1253 811 118 118 3413.9974457165 46 46 46 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 -0.0576854884 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.224387 0.000000 6.132856 2.175030 0.000000 6.057798 2.173983 2.170752 0.000000 5.568129 8.398549 9.317504 7.956520 0.000000 2.991991 6.321934 6.279424 6.275246 5.574270 0.000000 5.297878 6.448325 7.607790 5.941371 2.619115 5.884232 0.000000 6.328141 8.223582 8.693626 7.232962 2.257829 5.420981 3.064207 0.000000 7.533093 8.173419 9.327409 7.404179 3.586481 7.980254 2.254839 3.762402 0.000000 7.276670 10.648222 11.165094 10.002065 2.881573 6.278663 5.337484 3.151949 5.871498 0.000000 7.348139 11.501628 11.945794 11.115321 4.381765 6.238502 6.894056 4.986615 7.782780 2.165201 0.000000 6.695784 10.511649 10.969373 10.023940 3.311179 5.580228 5.762169 3.762114 6.673497 1.231540 1.228956 0.000000 4.767089 8.066719 8.519985 7.557459 2.343571 3.678891 3.938449 2.393850 5.441410 2.756847 3.568713 2.476570 0.000000 6.597508 8.764846 9.824399 8.222424 1.450553 6.838080 2.384571 2.703369 2.396818 3.726107 5.492106 4.460913 3.698892 0.000000 3.428783 7.119796 7.268667 6.910466 4.465754 1.367263 5.269336 4.409078 7.229364 4.924729 4.916251 4.215687 2.405680 5.812120 0.000000 5.407905 9.252008 9.637008 8.836675 3.147164 4.124612 5.205079 3.448581 6.552380 2.308853 2.311945 1.456707 1.398567 4.525983 2.759334 0.000000 3.731261 6.893260 7.241933 6.470330 3.249541 2.429610 3.984171 3.089101 5.859933 4.138685 4.712140 3.742841 1.389514 4.516302 1.395696 2.405184 0.000000 4.290915 8.446876 8.558787 8.297362 4.944538 2.341551 6.280112 5.068845 8.103237 4.698484 4.108942 3.723225 2.801950 6.376995 1.397610 2.401721 2.432698 0.000000 5.549441 8.165207 8.785269 7.479729 1.336029 4.886675 2.947580 1.208753 4.051039 2.602663 4.195766 2.984647 1.502733 2.375895 3.752630 2.567841 2.457219 4.302800 0.000000 2.729909 4.969330 4.945331 4.919403 5.749004 1.384284 5.422233 5.472869 7.566764 6.952493 7.250700 6.442377 4.212138 6.826889 2.383313 5.007372 2.824319 3.625660 5.100016 0.000000 5.210569 9.423241 9.657916 9.165499 4.405180 3.613469 6.251229 4.679888 7.807872 3.549081 2.730945 2.454217 2.433814 5.829906 2.399716 1.396898 2.798014 1.381179 3.840791 4.779481 0.000000 4.010566 2.381087 2.373350 2.371066 7.081670 4.149711 5.660061 6.642964 7.624749 8.906888 9.627262 8.664773 6.220809 7.734526 5.012183 7.327345 4.932081 6.343883 6.573536 2.766803 7.384284 0.000000 7.020835 9.491225 10.775628 9.221763 2.383565 7.723437 3.305449 4.174103 3.115818 4.428736 5.881278 5.067659 4.703937 1.520038 6.700490 5.296418 5.534538 7.134550 3.629874 7.763041 6.514896 8.672581 0.000000 1.749513 4.123746 4.635132 4.588699 5.792838 2.413124 5.114945 5.918388 7.344691 7.463424 7.813334 6.999782 4.733599 6.752392 3.216979 5.614496 3.427849 4.426995 5.437469 1.395785 5.493843 2.396371 7.499754 0.000000 4.026652 4.785901 4.249170 4.252785 6.413620 2.392019 5.829759 5.657223 7.812003 7.517930 8.013401 7.131249 4.858604 7.366015 3.285016 5.743705 3.525527 4.506409 5.576495 1.390636 5.604564 2.404834 8.472812 2.417566 0.000000 6.464476 7.707219 8.837920 7.072844 2.465319 6.891427 1.326505 2.966969 1.213326 4.992472 6.780036 5.665253 4.320316 1.526569 6.095525 5.440812 4.742791 6.940837 3.002815 6.573114 6.660965 6.934981 2.509966 6.371232 6.949064 0.000000 2.722147 2.733452 3.473006 3.431568 6.497723 3.681162 5.249425 6.499571 7.380962 8.447792 9.015232 8.120509 5.744995 7.233025 4.490592 6.779915 4.474782 5.767178 6.187799 2.415194 6.793914 1.390738 7.989280 1.390319 2.798052 6.567355 0.000000 4.535802 3.657635 2.935722 2.959885 7.049983 3.661224 5.941387 6.251925 7.838847 8.487878 9.182793 8.226849 5.840132 7.802143 4.532605 6.880053 4.541398 5.822682 6.301426 2.404100 6.877625 1.396122 8.904092 2.786464 1.387875 7.122230 2.426894 0.000000 5.228257 1.349932 1.358476 1.359559 8.101422 5.652129 6.299088 7.609264 8.043003 10.112771 10.985069 9.974468 7.503773 8.552107 6.483520 8.687410 6.284056 7.831373 7.662086 4.269131 8.834329 1.502672 9.461716 3.779380 3.770971 7.542231 2.509770 2.493233 0.000000 5.577926 5.453680 6.696473 4.853316 4.064378 6.320369 1.462845 4.084393 2.722904 6.699537 8.254409 7.101603 5.068170 3.752888 5.988201 6.414046 4.801590 7.169760 4.201273 5.552195 7.349910 5.057188 4.584241 5.107753 5.741398 2.388611 4.849656 5.506441 5.379487 0.000000 4.479703 4.081509 5.325253 3.687914 4.624972 5.329421 2.386661 4.590778 4.184440 7.145665 8.426089 7.311011 5.008299 4.745867 5.290493 6.357845 4.341257 6.590425 4.566936 4.366591 7.044967 3.596090 5.580400 3.789863 4.553440 3.628850 3.366941 4.201809 3.986991 1.510225 0.000000 7.495770 9.532448 10.451138 8.787923 2.078598 7.400161 3.169278 2.578409 2.611868 3.454062 5.449731 4.425027 4.020957 1.090975 6.304420 4.728966 4.994072 6.783599 2.594624 7.449312 6.106965 8.405952 2.169478 7.531274 7.866327 2.122805 8.027228 8.334432 9.216978 4.420146 5.490438 0.000000 3.598877 5.977019 6.393158 5.456955 3.361604 2.709974 3.325298 2.995454 5.310243 4.803876 5.665393 4.614202 2.140659 4.392547 2.162884 3.385878 1.082451 3.416676 2.618908 2.536287 3.880424 4.104495 5.494016 2.966392 3.052819 4.265075 3.754014 3.812705 5.364574 3.903929 3.332721 4.932693 0.000000 4.561195 8.807038 8.789305 8.784568 5.999648 2.539680 7.264703 6.129686 9.149313 5.657039 4.783491 4.602816 3.884228 7.436971 2.147422 3.392625 3.405365 1.082534 5.384410 3.921786 2.150809 6.687008 8.141279 4.744121 4.795113 7.982042 6.106031 6.141327 8.189679 8.084223 7.382179 7.860569 4.301227 0.000000 6.050308 10.444639 10.648485 10.224855 5.190086 4.483774 7.223522 5.544691 8.677544 3.860473 2.422797 2.653426 3.408152 6.581338 3.386570 2.149393 3.879115 2.143890 4.714077 5.733758 1.081263 8.396530 7.148135 6.451569 6.558314 7.543561 7.783430 7.866602 9.861757 8.374682 8.107478 6.789537 4.961529 2.491086 0.000000 7.411409 10.336168 11.553673 10.085093 2.618190 7.957565 4.215062 4.495057 4.081892 3.951031 5.223520 4.574921 4.751889 2.146512 6.828030 5.055780 5.762264 7.048582 3.835815 8.178721 6.254308 9.370270 1.091466 8.006816 8.953422 3.453452 8.642178 9.520962 10.263886 5.571568 6.476254 2.490693 5.919230 8.029482 6.743857 0.000000 7.915097 9.959123 11.312616 9.633156 3.338292 8.693236 3.751708 4.816607 2.896190 5.260130 6.824206 6.019017 5.680998 2.147331 7.704284 6.317638 6.487842 8.189448 4.481177 8.640678 7.569985 9.319450 1.091432 8.332477 9.274306 2.733850 8.696736 9.597929 9.981112 4.829264 6.014252 2.504250 6.350041 9.206972 8.200116 1.775447 0.000000 6.325042 8.915335 10.333394 8.880709 2.637781 7.412091 3.179638 4.641655 3.500139 4.998938 6.197381 5.420324 4.799265 2.161879 6.499769 5.434336 5.427495 6.988029 3.942187 7.396003 6.514618 8.231372 1.092484 6.962860 8.214600 2.774777 7.422794 8.604312 9.006679 4.372727 5.199000 3.074590 5.342628 7.939757 7.182630 1.780279 1.779509 0.000000 4.864540 5.763344 4.976568 4.992058 6.687971 2.599020 6.373273 5.669884 8.229995 7.396240 7.838487 6.993793 4.897166 7.684816 3.344972 5.648871 3.680476 4.387314 5.688906 2.134745 5.442065 3.397653 8.880268 3.389678 1.082965 7.376602 3.880734 2.159810 4.651162 6.390599 5.347770 8.058665 3.403456 4.625403 6.329936 9.285273 9.697480 8.732436 0.000000 2.857802 2.394442 3.740733 3.682673 6.836511 4.554201 5.403738 7.093601 7.487265 9.009897 9.588234 8.709398 6.383841 7.460455 5.285059 7.421884 5.205357 6.511186 6.721483 3.393966 7.480955 2.157970 8.051558 2.144852 3.879320 6.726673 1.081290 3.410524 2.732170 4.900808 3.445348 8.337273 4.481661 6.851382 8.453961 8.753957 8.700120 7.375279 4.961939 0.000000 5.618964 4.017019 2.793552 2.853354 7.753609 4.534354 6.555826 6.693879 8.274197 9.085829 9.876814 8.894698 6.544149 8.422151 5.357845 7.593591 5.315410 6.608579 6.913784 3.386568 7.626027 2.158300 9.609875 3.869675 2.145382 7.666755 3.407594 1.083227 2.693493 6.007351 4.803656 8.861801 4.575890 6.917494 8.600388 10.250928 10.248766 9.385313 2.493511 4.306100 0.000000 6.069676 5.715204 7.205824 5.357418 4.633142 7.191656 2.078060 4.974199 2.764250 7.395432 8.944247 7.830555 5.928370 4.104047 6.876825 7.222003 5.720872 8.024488 5.013681 6.404355 8.172888 5.723694 4.618839 5.784959 6.667746 2.703260 5.420524 6.349382 5.875100 1.092052 2.176216 4.825979 4.867624 8.927382 9.171390 5.677030 4.684200 4.299752 7.383622 5.263153 6.862095 0.000000 6.419311 5.828356 6.827434 4.826675 4.484375 6.776826 2.080411 3.986819 2.613710 6.874146 8.590171 7.392031 5.401851 4.043687 6.430085 6.768356 5.192485 7.620035 4.411400 5.990162 7.763529 5.375043 5.062501 5.736284 5.948585 2.608975 5.429065 5.644438 5.588435 1.091496 2.172943 4.466818 4.273084 8.556815 8.789485 6.032792 5.199592 5.058883 6.475993 5.598517 5.964106 1.776883 0.000000 4.261568 4.196488 5.017206 3.496582 4.463485 4.515504 2.654592 4.057134 4.548293 6.682288 7.911656 6.784367 4.378600 4.815267 4.499196 5.739680 3.577087 5.841481 4.105378 3.557417 6.360771 3.092835 5.851580 3.285649 3.606198 3.875168 3.050247 3.383557 3.762751 2.156463 1.092225 5.454805 2.506734 6.624156 7.439496 6.644685 6.397439 5.580485 4.319898 3.470281 3.981609 3.080593 2.505440 0.000000 3.675522 4.049791 5.529282 4.214080 4.581327 5.082365 2.633736 5.007547 4.632778 7.185498 8.257848 7.223966 4.977173 4.843726 5.079246 6.230460 4.270630 6.321015 4.715937 4.187915 6.815162 3.659185 5.449973 3.338836 4.678486 3.925694 3.017554 4.451584 4.184594 2.157141 1.092431 5.733167 3.387744 7.057971 7.847719 6.297962 5.970144 4.878445 5.569275 2.885586 5.227979 2.524999 3.078400 1.777052 0.000000 5.065535 3.356229 4.695172 2.909362 5.698277 5.981278 3.343758 5.521566 4.834323 8.198523 9.493367 8.372685 6.033917 5.726113 6.126155 7.388999 5.276499 7.471628 5.605217 4.853581 8.021276 3.401770 6.530792 4.206603 4.842862 4.485950 3.424648 4.176180 3.371496 2.138191 1.092893 6.428503 4.230131 8.200057 9.091810 7.471637 6.866315 6.134771 5.681126 3.373131 4.634522 2.511418 2.522043 1.770566 1.772664 0.000000 C19H15ClF3NO7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3408,-1.6268,2.5189;5.4463,1.0961,.7799;6.2034,-.0822,-.8842;4.8417,1.5672,-1.2545;-2.941,1.2025,.359;.7016,-2.9957,-.0636;-.7839,2.6866,.2946;-2.3554,1.1221,-1.8201;-1.8737,4.5521,-.3508;-4.9568,-.4125,-.9185;-5.501,-2.3279,-.0682;-4.6637,-1.5095,-.4417;-2.2711,-.8728,-.4995;-3.1678,2.6324,.2697;-.591,-2.5599,-.1558;-3.253,-1.8534,-.3256;-.9314,-1.2312,-.4142;-1.575,-3.5373,.0169;-2.556,.5798,-.7586;1.7454,-2.0897,-.1408;-2.907,-3.1819,-.0671;3.9277,-.3953,-.2874;-3.8055,3.0562,1.5827;2.1851,-1.4181,1.001;2.3972,-1.9113,-1.3562;-1.8702,3.3973,.0214;3.2841,-.5692,.9331;3.4906,-1.0601,-1.4346;5.0976,.541,-.4002;.5166,3.3203,.0778;1.5628,2.2518,.2886;-3.8279,2.8338,-.5752;-.1684,-.4734,-.5378;-1.2798,-4.5607,.2103;-3.6832,-3.9251,.0525;-4.7479,2.5225,1.7184;-4.0077,4.1286,1.5608;-3.1425,2.8338,2.422;2.0337,-2.4442,-2.2261;3.6191,-.0495,1.8202;3.9965,-.9142,-2.3813;.6122,4.1448,.7874;.5346,3.7225,-.9368;1.4446,1.4427,-.4354;1.4983,1.8359,1.2967;2.557,2.6862,.1571; 0.1916423 0.0898337 0.0695802 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= 780 RedAO= T EigKep= 1.31D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.77D-07 NBFU= 775 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= 799 799 799 799 799 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.59481457040 -2074.59481457 1 2.067714800393e+03 -1.170635031281e+04 4.150092872832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14262 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 7.75D-14 1.00D-09 XBig12= 3.86D+02 1.21D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 7.75D-14 1.00D-09 XBig12= 1.07D+02 2.69D+00. 138 vectors produced by pass 2 Test12= 7.75D-14 1.00D-09 XBig12= 6.66D-01 9.09D-02. 138 vectors produced by pass 3 Test12= 7.75D-14 1.00D-09 XBig12= 4.44D-03 4.61D-03. 138 vectors produced by pass 4 Test12= 7.75D-14 1.00D-09 XBig12= 2.32D-05 3.08D-04. 130 vectors produced by pass 5 Test12= 7.75D-14 1.00D-09 XBig12= 4.60D-08 1.26D-05. 68 vectors produced by pass 6 Test12= 7.75D-14 1.00D-09 XBig12= 7.64D-11 4.65D-07. 3 vectors produced by pass 7 Test12= 7.75D-14 1.00D-09 XBig12= 1.09D-13 2.48D-08. 1 vectors produced by pass 8 Test12= 7.75D-14 1.00D-09 XBig12= 1.54D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 892 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.215 21.322 360.613 -17.524 -15.219 297.977 474.793 23.448 417.146 -22.424 -29.258 362.749 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79983.300S 2023-03-30T16:16:01.000 -101.57464 -24.72898 -24.72403 -24.72373 -19.20086 -19.19108 -19.18195 -19.17746 -19.17669 -19.13875 -19.12811 -14.57248 -10.44463 -10.33561 -10.31904 -10.28018 -10.27336 -10.26379 -10.25712 -10.25444 -10.23645 -10.23007 -10.22422 -10.21512 -10.21492 -10.21048 -10.20921 -10.20627 -10.20354 -10.17228 -10.16334 -9.48935 -7.25408 -7.24416 -7.24365 -1.33104 -1.25371 -1.24530 -1.23978 -1.14127 -1.12278 -1.12073 -1.07814 -1.05021 -1.03799 -0.92337 -0.91141 -0.87266 -0.83611 -0.82192 -0.80587 -0.79524 -0.77571 -0.76990 -0.74175 -0.71482 -0.69015 -0.67524 -0.65756 -0.65125 -0.64153 -0.62376 -0.61320 -0.60956 -0.60857 -0.59180 -0.58190 -0.57836 -0.57461 -0.55814 -0.54673 -0.53434 -0.52873 -0.52504 -0.51444 -0.50370 -0.50135 -0.48915 -0.48899 -0.48766 -0.48216 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1.50805 1.51474 1.51838 1.52413 1.52707 1.53167 1.53521 1.53856 1.54104 1.55254 1.55950 1.56180 1.56703 1.57066 1.58005 1.58233 1.59080 1.59704 1.60274 1.60626 1.61272 1.62149 1.63383 1.63761 1.63906 1.64949 1.66319 1.66499 1.67496 1.67836 1.68776 1.69005 1.69286 1.70494 1.71399 1.72239 1.72417 1.73237 1.73786 1.74393 1.75078 1.75950 1.76648 1.77785 1.77998 1.78741 1.79202 1.80801 1.82955 1.83687 1.84786 1.85629 1.87048 1.87466 1.87778 1.88546 1.88698 1.90246 1.91137 1.92029 1.92168 1.92422 1.93849 1.94197 1.95097 1.96792 1.97084 1.97665 1.98403 1.98695 1.98864 2.00488 2.00957 2.02278 2.03391 2.03834 2.03984 2.05264 2.05980 2.06788 2.08992 2.09733 2.10517 2.11185 2.13346 2.14111 2.14278 2.15209 2.16376 2.17430 2.18292 2.19873 2.21154 2.22338 2.22744 2.24074 2.26154 2.27113 2.28334 2.29375 2.31145 2.31527 2.32012 2.32412 2.33762 2.35601 2.36026 2.36912 2.40881 2.43009 2.44478 2.47261 2.47883 2.48248 2.49686 2.51722 2.53202 2.53770 2.54406 2.55795 2.56226 2.56954 2.58602 2.59802 2.60422 2.61824 2.63373 2.65195 2.65265 2.66105 2.66541 2.67444 2.68782 2.70392 2.70781 2.71197 2.71788 2.72642 2.73346 2.75047 2.75256 2.75899 2.77045 2.77154 2.77709 2.79136 2.79461 2.80133 2.81169 2.81440 2.81739 2.83049 2.83638 2.84343 2.84479 2.85723 2.86175 2.86942 2.88244 2.88629 2.89779 2.90983 2.91509 2.92621 2.93384 2.93768 2.94668 2.95644 2.96699 2.98263 2.99488 3.00197 3.01067 3.04049 3.04429 3.06468 3.07138 3.07578 3.09508 3.10417 3.10964 3.11890 3.12105 3.15601 3.17691 3.19290 3.19749 3.20621 3.21398 3.22981 3.24898 3.27500 3.28734 3.29466 3.32053 3.32869 3.33548 3.34582 3.34941 3.36248 3.36668 3.37791 3.39232 3.43360 3.45366 3.51832 3.52637 3.56044 3.56765 3.59156 3.61012 3.61323 3.64106 3.65210 3.66638 3.68990 3.70095 3.73569 3.74005 3.75134 3.75545 3.76106 3.77256 3.79634 3.80844 3.81498 3.81984 3.82600 3.83218 3.84042 3.84418 3.85053 3.89504 3.90006 3.92757 3.95729 3.99114 4.03539 4.05642 4.07714 4.09815 4.10300 4.11735 4.13322 4.15256 4.16550 4.18598 4.19321 4.20570 4.23504 4.24731 4.29466 4.32410 4.53258 4.69580 4.73385 4.82417 4.84049 4.89334 4.93074 5.00046 5.03667 5.06641 5.08383 5.09287 5.11270 5.13416 5.16866 5.21314 5.21877 5.25142 5.37974 5.39637 5.42833 5.57865 5.70095 5.73032 5.86404 5.90486 5.90854 6.24509 6.31004 6.35361 6.37317 6.38192 6.39530 6.42304 6.49538 6.70524 6.76038 9.81928 23.47511 23.59203 23.61109 23.79892 23.84868 23.85484 23.87636 23.90740 23.91260 23.92995 23.93982 23.96931 24.00227 24.01502 24.01885 24.06712 24.09441 24.15490 24.16547 26.02058 26.29178 26.82275 35.40048 49.88259 49.90481 49.92270 49.96789 49.98731 50.00099 50.00559 66.74186 66.77036 66.82840 215.82093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.237180 -0.140286 -0.087691 -0.068044 0.221349 0.026894 -0.069648 -0.180230 -0.354783 -0.043259 -0.036136 -0.182518 0.830556 -0.044912 -0.882513 0.208846 0.357045 -0.266429 -0.603959 -1.405476 -0.409684 -0.803442 -0.456743 1.156818 -0.179108 0.118768 -0.080936 0.169080 0.761875 -0.115459 -0.542719 0.232358 0.232187 0.180002 0.197612 0.178191 0.189007 0.181784 0.184319 0.179773 0.186492 0.199056 0.200640 0.169304 0.177996 0.176842 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O O O O O N C C C C C C C C C C C C C C C C C C C 0.237180 -0.140286 -0.087691 -0.068044 0.221349 0.026894 -0.069648 -0.180230 -0.354783 -0.043259 -0.036136 -0.182518 0.830556 0.187445 -0.882513 0.208846 0.589232 -0.086427 -0.603959 -1.405476 -0.212071 -0.803442 0.092240 1.156818 0.005211 0.118768 0.098837 0.355572 0.761875 0.284237 -0.018577 0.00000 2.42681223e+00 -1.75645219e+00 9.00059076e-01 4.48214768e+02 2.13220352e+01 3.60612719e+02 -1.75236200e+01 -1.52188465e+01 2.97976583e+02 -9.3787 -6.2229 -0.0011 0.0010 0.0010 5.4539 13.6913 23.2920 25.2749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2923 23.0304 24.9334 27.4543 34.2998 41.6240 47.2783 51.1025 62.9972 87.5493 90.8769 96.1805 105.5689 134.5224 142.9266 146.2583 157.7553 163.1291 185.2456 202.0290 226.6713 240.2079 245.8774 254.7386 277.4549 288.4000 299.8172 313.9605 320.7144 330.7300 357.4415 371.0414 386.8884 394.8376 403.5729 428.1987 447.5075 457.8870 486.1627 508.6710 526.0319 532.7378 564.4169 579.9995 609.4404 632.5249 648.0163 652.7313 664.8028 680.7278 706.1865 710.2635 743.3157 756.3036 763.1294 768.7297 787.7941 825.9697 833.4719 849.3010 860.4648 866.0504 868.6387 884.1091 886.0802 904.2733 910.2639 929.7555 970.8781 986.5845 989.9754 1015.8641 1048.6257 1056.7374 1069.3314 1077.2972 1083.0055 1097.2579 1098.4763 1133.5138 1147.6855 1156.0442 1172.0312 1174.3286 1178.1678 1219.1727 1250.6579 1271.4826 1284.2162 1289.8642 1301.8063 1308.4615 1312.5715 1327.1947 1327.7987 1342.7614 1363.8278 1373.5489 1394.9953 1410.6654 1424.8187 1428.3321 1443.7969 1472.4617 1477.4100 1479.9928 1483.8955 1504.8961 1506.5535 1519.5955 1523.1859 1614.3427 1618.3422 1638.2992 1645.6175 1735.3147 1747.9350 3036.4929 3044.8250 3062.1081 3096.7552 3099.9056 3109.6587 3123.0226 3123.3668 3128.5345 3194.6735 3203.6654 3207.6860 3208.0938 3220.4019 3226.0849 7.2127 7.1192 10.8563 8.6007 13.9572 5.0619 7.2809 5.9667 5.8041 6.0193 3.1057 5.2702 6.0027 3.7185 7.1506 10.8589 6.0011 5.8153 8.2525 4.0790 5.6754 1.9142 2.0903 5.0369 1.7504 3.4006 7.1121 4.9224 8.8316 9.8228 8.1460 7.1973 4.9694 7.2981 3.7375 8.2420 4.1793 3.5319 6.5875 7.9024 8.6728 5.9299 7.3364 9.1896 7.6466 4.6068 7.5738 4.7336 4.0129 7.0966 9.9967 4.7430 5.8540 4.8604 5.5700 5.0817 7.0868 5.6783 1.1169 1.6049 2.4630 4.3127 3.5783 4.3692 2.7158 1.7288 1.4668 3.3587 4.2771 1.4003 1.3374 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Gaussian 16 30-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H15ClF3NO7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/octanol #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 lactofen CONF139 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 811 A 780 A 780 1253 811 118 118 3413.9974457165 46 46 46 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 -0.0576854884 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.224387 0.000000 6.132856 2.175030 0.000000 6.057798 2.173983 2.170752 0.000000 5.568129 8.398549 9.317504 7.956520 0.000000 2.991991 6.321934 6.279424 6.275246 5.574270 0.000000 5.297878 6.448325 7.607790 5.941371 2.619115 5.884232 0.000000 6.328141 8.223582 8.693626 7.232962 2.257829 5.420981 3.064207 0.000000 7.533093 8.173419 9.327409 7.404179 3.586481 7.980254 2.254839 3.762402 0.000000 7.276670 10.648222 11.165094 10.002065 2.881573 6.278663 5.337484 3.151949 5.871498 0.000000 7.348139 11.501628 11.945794 11.115321 4.381765 6.238502 6.894056 4.986615 7.782780 2.165201 0.000000 6.695784 10.511649 10.969373 10.023940 3.311179 5.580228 5.762169 3.762114 6.673497 1.231540 1.228956 0.000000 4.767089 8.066719 8.519985 7.557459 2.343571 3.678891 3.938449 2.393850 5.441410 2.756847 3.568713 2.476570 0.000000 6.597508 8.764846 9.824399 8.222424 1.450553 6.838080 2.384571 2.703369 2.396818 3.726107 5.492106 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2.505440 0.000000 3.675522 4.049791 5.529282 4.214080 4.581327 5.082365 2.633736 5.007547 4.632778 7.185498 8.257848 7.223966 4.977173 4.843726 5.079246 6.230460 4.270630 6.321015 4.715937 4.187915 6.815162 3.659185 5.449973 3.338836 4.678486 3.925694 3.017554 4.451584 4.184594 2.157141 1.092431 5.733167 3.387744 7.057971 7.847719 6.297962 5.970144 4.878445 5.569275 2.885586 5.227979 2.524999 3.078400 1.777052 0.000000 5.065535 3.356229 4.695172 2.909362 5.698277 5.981278 3.343758 5.521566 4.834323 8.198523 9.493367 8.372685 6.033917 5.726113 6.126155 7.388999 5.276499 7.471628 5.605217 4.853581 8.021276 3.401770 6.530792 4.206603 4.842862 4.485950 3.424648 4.176180 3.371496 2.138191 1.092893 6.428503 4.230131 8.200057 9.091810 7.471637 6.866315 6.134771 5.681126 3.373131 4.634522 2.511418 2.522043 1.770566 1.772664 0.000000 C19H15ClF3NO7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3408,-1.6268,2.5189;5.4463,1.0961,.7799;6.2034,-.0822,-.8842;4.8417,1.5672,-1.2545;-2.941,1.2025,.359;.7016,-2.9957,-.0636;-.7839,2.6866,.2946;-2.3554,1.1221,-1.8201;-1.8737,4.5521,-.3508;-4.9568,-.4125,-.9185;-5.501,-2.3279,-.0682;-4.6637,-1.5095,-.4417;-2.2711,-.8728,-.4995;-3.1678,2.6324,.2697;-.591,-2.5599,-.1558;-3.253,-1.8534,-.3256;-.9314,-1.2312,-.4142;-1.575,-3.5373,.0169;-2.556,.5798,-.7586;1.7454,-2.0897,-.1408;-2.907,-3.1819,-.0671;3.9277,-.3953,-.2874;-3.8055,3.0562,1.5827;2.1851,-1.4181,1.001;2.3972,-1.9113,-1.3562;-1.8702,3.3973,.0214;3.2841,-.5692,.9331;3.4906,-1.0601,-1.4346;5.0976,.541,-.4002;.5166,3.3203,.0778;1.5628,2.2518,.2886;-3.8279,2.8338,-.5752;-.1684,-.4734,-.5378;-1.2798,-4.5607,.2103;-3.6832,-3.9251,.0525;-4.7479,2.5225,1.7184;-4.0077,4.1286,1.5608;-3.1425,2.8338,2.422;2.0337,-2.4442,-2.2261;3.6191,-.0495,1.8202;3.9965,-.9142,-2.3813;.6122,4.1448,.7874;.5346,3.7225,-.9368;1.4446,1.4427,-.4354;1.4983,1.8359,1.2967;2.557,2.6862,.1571; 0.1916423 0.0898337 0.0695802 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= 780 RedAO= T EigKep= 1.31D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.77D-07 NBFU= 775 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= 799 799 799 799 799 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.59481456969 -2074.59481457045 -0.000000000765 -2074.59481457 2 2.067714800160e+03 -1.170635031282e+04 4.150092873074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 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. PT1009.100S 2023-03-30T16:19:54.000 -101.57464 -24.72898 -24.72403 -24.72373 -19.20086 -19.19108 -19.18195 -19.17746 -19.17669 -19.13875 -19.12811 -14.57248 -10.44463 -10.33561 -10.31904 -10.28018 -10.27336 -10.26379 -10.25712 -10.25444 -10.23645 -10.23007 -10.22422 -10.21512 -10.21492 -10.21048 -10.20921 -10.20627 -10.20354 -10.17228 -10.16334 -9.48935 -7.25408 -7.24416 -7.24365 -1.33104 -1.25371 -1.24530 -1.23978 -1.14127 -1.12278 -1.12073 -1.07814 -1.05021 -1.03799 -0.92337 -0.91141 -0.87266 -0.83611 -0.82192 -0.80587 -0.79524 -0.77571 -0.76990 -0.74175 -0.71482 -0.69015 -0.67524 -0.65756 -0.65125 -0.64153 -0.62376 -0.61320 -0.60956 -0.60857 -0.59180 -0.58190 -0.57836 -0.57461 -0.55814 -0.54673 -0.53434 -0.52873 -0.52504 -0.51444 -0.50370 -0.50135 -0.48915 -0.48899 -0.48766 -0.48216 -0.47768 -0.46816 -0.46225 -0.45633 -0.45225 -0.44821 -0.44486 -0.44361 -0.43663 -0.43249 -0.42902 -0.42561 -0.41397 -0.41046 -0.40645 -0.40192 -0.39609 -0.39552 -0.39022 -0.38296 -0.37393 -0.36979 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0.27819 0.27971 0.28323 0.28554 0.28694 0.29024 0.29381 0.29638 0.29910 0.30078 0.30449 0.30640 0.30774 0.31248 0.31934 0.32244 0.32498 0.32796 0.32956 0.33118 0.33668 0.34025 0.34122 0.34509 0.34875 0.35192 0.35574 0.35853 0.36049 0.36354 0.36467 0.36708 0.37330 0.37514 0.37859 0.38067 0.38436 0.38803 0.39106 0.39598 0.39816 0.40417 0.40643 0.40828 0.41274 0.41624 0.41907 0.42236 0.42902 0.43452 0.43632 0.43836 0.44630 0.44800 0.45504 0.45774 0.46080 0.46471 0.47040 0.48022 0.48316 0.48990 0.49166 0.49753 0.50195 0.50923 0.51557 0.52153 0.52389 0.52764 0.53274 0.54279 0.54284 0.54617 0.54980 0.55139 0.56238 0.56449 0.57464 0.57747 0.58135 0.58855 0.59239 0.59855 0.60045 0.60815 0.61193 0.61710 0.62782 0.63070 0.63834 0.64059 0.64380 0.65124 0.65282 0.65715 0.66067 0.66628 0.66723 0.67199 0.67556 0.68330 0.68960 0.69450 0.69604 0.69958 0.70124 0.70692 0.70822 0.71272 0.71410 0.72231 0.72692 0.73069 0.73688 0.74105 0.74657 0.74904 0.75111 0.75391 0.76260 0.77484 0.77811 0.78469 0.78727 0.79383 0.80938 0.81428 0.82261 0.82898 0.83274 0.84079 0.85236 0.85745 0.86498 0.86704 0.87405 0.87603 0.88322 0.88961 0.89553 0.89792 0.91265 0.91492 0.91943 0.93237 0.93847 0.94310 0.94708 0.95269 0.95901 0.97045 0.97094 0.98845 0.99192 1.00117 1.00384 1.01113 1.02368 1.02567 1.02905 1.03935 1.04197 1.04736 1.05466 1.05674 1.06629 1.06869 1.07125 1.08082 1.08891 1.10205 1.10372 1.10742 1.11746 1.12673 1.13388 1.14140 1.14689 1.15839 1.16960 1.17137 1.17622 1.19350 1.19852 1.20220 1.21765 1.22359 1.22911 1.24479 1.24513 1.25700 1.26097 1.26431 1.26756 1.27245 1.28041 1.29371 1.29816 1.30357 1.30716 1.31191 1.32999 1.33284 1.33889 1.35108 1.36277 1.36891 1.37417 1.38701 1.39493 1.39988 1.40727 1.41532 1.43031 1.43272 1.43832 1.44023 1.45511 1.46468 1.47502 1.48343 1.48648 1.49527 1.50333 1.50805 1.51474 1.51838 1.52413 1.52707 1.53167 1.53521 1.53856 1.54104 1.55254 1.55950 1.56180 1.56703 1.57066 1.58005 1.58233 1.59080 1.59704 1.60274 1.60626 1.61272 1.62149 1.63383 1.63761 1.63906 1.64949 1.66319 1.66499 1.67496 1.67836 1.68776 1.69005 1.69286 1.70494 1.71399 1.72239 1.72417 1.73237 1.73786 1.74393 1.75078 1.75950 1.76648 1.77785 1.77998 1.78741 1.79202 1.80801 1.82955 1.83687 1.84786 1.85629 1.87048 1.87466 1.87778 1.88546 1.88698 1.90246 1.91137 1.92029 1.92168 1.92422 1.93849 1.94197 1.95097 1.96792 1.97084 1.97665 1.98403 1.98695 1.98864 2.00488 2.00957 2.02278 2.03391 2.03834 2.03984 2.05264 2.05980 2.06788 2.08992 2.09733 2.10517 2.11185 2.13346 2.14111 2.14278 2.15209 2.16376 2.17430 2.18292 2.19873 2.21154 2.22338 2.22744 2.24074 2.26154 2.27113 2.28334 2.29375 2.31145 2.31527 2.32012 2.32412 2.33762 2.35601 2.36026 2.36912 2.40881 2.43009 2.44478 2.47261 2.47883 2.48248 2.49686 2.51722 2.53202 2.53770 2.54406 2.55795 2.56226 2.56954 2.58602 2.59802 2.60422 2.61824 2.63373 2.65195 2.65265 2.66105 2.66541 2.67444 2.68782 2.70392 2.70781 2.71197 2.71788 2.72642 2.73346 2.75047 2.75256 2.75899 2.77045 2.77154 2.77709 2.79136 2.79461 2.80133 2.81169 2.81440 2.81739 2.83049 2.83638 2.84343 2.84479 2.85723 2.86175 2.86942 2.88244 2.88629 2.89779 2.90983 2.91509 2.92621 2.93384 2.93768 2.94668 2.95644 2.96699 2.98263 2.99488 3.00197 3.01067 3.04049 3.04429 3.06468 3.07138 3.07578 3.09508 3.10417 3.10964 3.11890 3.12105 3.15601 3.17691 3.19290 3.19749 3.20621 3.21398 3.22981 3.24898 3.27500 3.28734 3.29466 3.32053 3.32869 3.33548 3.34582 3.34941 3.36248 3.36668 3.37791 3.39232 3.43360 3.45366 3.51832 3.52637 3.56044 3.56765 3.59156 3.61012 3.61323 3.64106 3.65210 3.66638 3.68990 3.70095 3.73569 3.74005 3.75134 3.75545 3.76106 3.77256 3.79634 3.80844 3.81498 3.81984 3.82600 3.83218 3.84042 3.84418 3.85053 3.89504 3.90006 3.92757 3.95729 3.99114 4.03539 4.05642 4.07714 4.09815 4.10300 4.11735 4.13322 4.15256 4.16550 4.18598 4.19321 4.20570 4.23504 4.24731 4.29466 4.32410 4.53258 4.69580 4.73385 4.82417 4.84049 4.89334 4.93074 5.00046 5.03667 5.06641 5.08383 5.09287 5.11270 5.13416 5.16866 5.21314 5.21877 5.25142 5.37974 5.39637 5.42833 5.57865 5.70095 5.73032 5.86404 5.90486 5.90854 6.24509 6.31004 6.35361 6.37317 6.38192 6.39530 6.42304 6.49538 6.70524 6.76038 9.81928 23.47511 23.59203 23.61109 23.79892 23.84868 23.85484 23.87636 23.90740 23.91260 23.92995 23.93982 23.96931 24.00227 24.01502 24.01885 24.06712 24.09441 24.15490 24.16547 26.02058 26.29178 26.82275 35.40048 49.88259 49.90481 49.92270 49.96789 49.98731 50.00099 50.00559 66.74186 66.77036 66.82840 215.82093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.237180 -0.140286 -0.087691 -0.068044 0.221349 0.026894 -0.069648 -0.180230 -0.354783 -0.043259 -0.036136 -0.182517 0.830556 -0.044912 -0.882513 0.208846 0.357045 -0.266429 -0.603959 -1.405476 -0.409684 -0.803442 -0.456743 1.156818 -0.179108 0.118768 -0.080936 0.169080 0.761875 -0.115459 -0.542719 0.232358 0.232187 0.180002 0.197612 0.178191 0.189007 0.181784 0.184319 0.179773 0.186492 0.199056 0.200640 0.169304 0.177996 0.176842 -0.00000 6.1683 -4.4645 2.2877 7.9507 -226.5462 -186.3685 -184.6636 -0.8647 -14.0659 15.7494 -27.3535 12.8243 14.5292 -0.8647 -14.0659 15.7494 148.0480 -108.4547 2.1159 24.4831 50.7070 45.5410 43.0638 3.7163 23.5660 -10.6220 -13601.3905 -5781.9277 -1323.4634 -514.0940 -138.5491 416.8279 123.6119 -100.6720 34.3163 -2851.8348 -2114.2390 -1118.9472 105.1693 -93.4919 0.8129 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-03-30T00:00:00.000 0 Wavefunction lactofen CONF139 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2074.5948146 RMSD=1.322e-09 Dipole=-1.8278268,2.3814502,0.8788588 Quadrupole=-18.4944046,7.7591297,10.7352749,8.3029786,5.6646522,-14.060379 PG=C01 [X(C19H15Cl1F3N1O7)] 0 -0.9153775482 1.8978505365 2.4338039031 0 -5.5808141881 0.5447359518 0.5110446334 0 -5.8981428328 1.9227401399 -1.1415784945 0 -5.0735138568 -0.0497593088 -1.5176056473 0 2.4088829671 -2.0366199671 0.3187876785 0 0.1878931217 3.0594569761 -0.0931460544 0 -0.0871865506 -2.8130638905 0.1558879472 0 1.9480183492 -1.7490873967 -1.8727230242 0 0.42331622 -4.906512062 -0.5083103306 0 4.8545544632 -1.070476105 -0.8596510306 0 5.9117285951 0.5826636564 0.0555577212 0 4.8830720633 0.0558300027 -0.362347289 0 2.4126069067 0.1582318955 -0.5027560858 0 2.2053655275 -3.467742595 0.1980738022 0 1.2961182378 2.2615681709 -0.1611039107 0 3.6340973472 0.8005584586 -0.276115121 0 1.2367636829 0.8963419462 -0.4450107386 0 2.5187046112 2.9001448176 0.0643229145 0 2.2637080618 -1.3088322562 -0.7921680748 0 -1.0739065229 2.5051558072 -0.2229712125 0 3.688032326 2.1672598714 0.0076834695 0 -3.6534782212 1.5367319157 -0.4742954104 0 2.6440181206 -4.0839137706 1.5165696183 0 -1.7313788362 1.9747414174 0.8881566458 0 -1.7074336966 2.5487749801 -1.4601487858 0 0.7488518988 -3.8090895531 -0.1060046073 0 -3.029299546 1.4911380252 0.767669029 0 -3.0003572747 2.0615309005 -1.5910652486 0 -5.0434228072 0.9914772274 -0.6439230209 0 -1.508738028 -3.0289008141 -0.1134099239 0 -2.1986156899 -1.7019794418 0.0966560294 0 2.8048707302 -3.8414155366 -0.6333035947 0 0.2884501103 0.4010512785 -0.6095994087 0 2.532998442 3.9615949541 0.2764524745 0 4.6447895617 2.6447306468 0.168204051 0 3.6968718038 -3.8559371277 1.6921375693 0 2.5205453728 -5.1674208254 1.4719607643 0 2.0481756969 -3.6892085961 2.342826224 0 -1.1730641074 2.9646467392 -2.3053193657 0 -3.5331196803 1.0791688762 1.6311701878 0 -3.4941390505 2.0883171931 -2.5548301122 0 -1.868146871 -3.7999181479 0.5713782675 0 -1.6103217181 -3.3903034896 -1.1383158067 0 -1.8217241727 -0.9520291016 -0.6022598798 0 -2.0484770798 -1.3411300118 1.116779759 0 -3.2717303611 -1.8197145192 -0.0735762864 Gaussian 16 30-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H15ClF3NO7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9154,1.8979,2.4338;-5.5808,.5447,.511;-5.8981,1.9227,-1.1416;-5.0735,-.0498,-1.5176;2.4089,-2.0366,.3188;.1879,3.0595,-.0931;-.0872,-2.8131,.1559;1.948,-1.7491,-1.8727;.4233,-4.9065,-.5083;4.8546,-1.0705,-.8597;5.9117,.5827,.0556;4.8831,.0558,-.3623;2.4126,.1582,-.5028;2.2054,-3.4677,.1981;1.2961,2.2616,-.1611;3.6341,.8006,-.2761;1.2368,.8963,-.445;2.5187,2.9001,.0643;2.2637,-1.3088,-.7922;-1.0739,2.5052,-.223;3.688,2.1673,.0077;-3.6535,1.5367,-.4743;2.644,-4.0839,1.5166;-1.7314,1.9747,.8882;-1.7074,2.5488,-1.4601;.7489,-3.8091,-.106;-3.0293,1.4911,.7677;-3.0004,2.0615,-1.5911;-5.0434,.9915,-.6439;-1.5087,-3.0289,-.1134;-2.1986,-1.702,.0967;2.8049,-3.8414,-.6333;.2884,.4011,-.6096;2.533,3.9616,.2765;4.6448,2.6447,.1682;3.6969,-3.8559,1.6921;2.5205,-5.1674,1.472;2.0482,-3.6892,2.3428;-1.1731,2.9646,-2.3053;-3.5331,1.0792,1.6312;-3.4941,2.0883,-2.5548;-1.8681,-3.7999,.5714;-1.6103,-3.3903,-1.1383;-1.8217,-.952,-.6023;-2.0485,-1.3411,1.1168;-3.2717,-1.8197,-.0736; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/octanol #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 lactofen CONF139 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 811 A 780 A 780 1253 811 118 118 3413.9974457165 46 46 46 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 -0.0576854884 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.224387 0.000000 6.132856 2.175030 0.000000 6.057798 2.173983 2.170752 0.000000 5.568129 8.398549 9.317504 7.956520 0.000000 2.991991 6.321934 6.279424 6.275246 5.574270 0.000000 5.297878 6.448325 7.607790 5.941371 2.619115 5.884232 0.000000 6.328141 8.223582 8.693626 7.232962 2.257829 5.420981 3.064207 0.000000 7.533093 8.173419 9.327409 7.404179 3.586481 7.980254 2.254839 3.762402 0.000000 7.276670 10.648222 11.165094 10.002065 2.881573 6.278663 5.337484 3.151949 5.871498 0.000000 7.348139 11.501628 11.945794 11.115321 4.381765 6.238502 6.894056 4.986615 7.782780 2.165201 0.000000 6.695784 10.511649 10.969373 10.023940 3.311179 5.580228 5.762169 3.762114 6.673497 1.231540 1.228956 0.000000 4.767089 8.066719 8.519985 7.557459 2.343571 3.678891 3.938449 2.393850 5.441410 2.756847 3.568713 2.476570 0.000000 6.597508 8.764846 9.824399 8.222424 1.450553 6.838080 2.384571 2.703369 2.396818 3.726107 5.492106 4.460913 3.698892 0.000000 3.428783 7.119796 7.268667 6.910466 4.465754 1.367263 5.269336 4.409078 7.229364 4.924729 4.916251 4.215687 2.405680 5.812120 0.000000 5.407905 9.252008 9.637008 8.836675 3.147164 4.124612 5.205079 3.448581 6.552380 2.308853 2.311945 1.456707 1.398567 4.525983 2.759334 0.000000 3.731261 6.893260 7.241933 6.470330 3.249541 2.429610 3.984171 3.089101 5.859933 4.138685 4.712140 3.742841 1.389514 4.516302 1.395696 2.405184 0.000000 4.290915 8.446876 8.558787 8.297362 4.944538 2.341551 6.280112 5.068845 8.103237 4.698484 4.108942 3.723225 2.801950 6.376995 1.397610 2.401721 2.432698 0.000000 5.549441 8.165207 8.785269 7.479729 1.336029 4.886675 2.947580 1.208753 4.051039 2.602663 4.195766 2.984647 1.502733 2.375895 3.752630 2.567841 2.457219 4.302800 0.000000 2.729909 4.969330 4.945331 4.919403 5.749004 1.384284 5.422233 5.472869 7.566764 6.952493 7.250700 6.442377 4.212138 6.826889 2.383313 5.007372 2.824319 3.625660 5.100016 0.000000 5.210569 9.423241 9.657916 9.165499 4.405180 3.613469 6.251229 4.679888 7.807872 3.549081 2.730945 2.454217 2.433814 5.829906 2.399716 1.396898 2.798014 1.381179 3.840791 4.779481 0.000000 4.010566 2.381087 2.373350 2.371066 7.081670 4.149711 5.660061 6.642964 7.624749 8.906888 9.627262 8.664773 6.220809 7.734526 5.012183 7.327345 4.932081 6.343883 6.573536 2.766803 7.384284 0.000000 7.020835 9.491225 10.775628 9.221763 2.383565 7.723437 3.305449 4.174103 3.115818 4.428736 5.881278 5.067659 4.703937 1.520038 6.700490 5.296418 5.534538 7.134550 3.629874 7.763041 6.514896 8.672581 0.000000 1.749513 4.123746 4.635132 4.588699 5.792838 2.413124 5.114945 5.918388 7.344691 7.463424 7.813334 6.999782 4.733599 6.752392 3.216979 5.614496 3.427849 4.426995 5.437469 1.395785 5.493843 2.396371 7.499754 0.000000 4.026652 4.785901 4.249170 4.252785 6.413620 2.392019 5.829759 5.657223 7.812003 7.517930 8.013401 7.131249 4.858604 7.366015 3.285016 5.743705 3.525527 4.506409 5.576495 1.390636 5.604564 2.404834 8.472812 2.417566 0.000000 6.464476 7.707219 8.837920 7.072844 2.465319 6.891427 1.326505 2.966969 1.213326 4.992472 6.780036 5.665253 4.320316 1.526569 6.095525 5.440812 4.742791 6.940837 3.002815 6.573114 6.660965 6.934981 2.509966 6.371232 6.949064 0.000000 2.722147 2.733452 3.473006 3.431568 6.497723 3.681162 5.249425 6.499571 7.380962 8.447792 9.015232 8.120509 5.744995 7.233025 4.490592 6.779915 4.474782 5.767178 6.187799 2.415194 6.793914 1.390738 7.989280 1.390319 2.798052 6.567355 0.000000 4.535802 3.657635 2.935722 2.959885 7.049983 3.661224 5.941387 6.251925 7.838847 8.487878 9.182793 8.226849 5.840132 7.802143 4.532605 6.880053 4.541398 5.822682 6.301426 2.404100 6.877625 1.396122 8.904092 2.786464 1.387875 7.122230 2.426894 0.000000 5.228257 1.349932 1.358476 1.359559 8.101422 5.652129 6.299088 7.609264 8.043003 10.112771 10.985069 9.974468 7.503773 8.552107 6.483520 8.687410 6.284056 7.831373 7.662086 4.269131 8.834329 1.502672 9.461716 3.779380 3.770971 7.542231 2.509770 2.493233 0.000000 5.577926 5.453680 6.696473 4.853316 4.064378 6.320369 1.462845 4.084393 2.722904 6.699537 8.254409 7.101603 5.068170 3.752888 5.988201 6.414046 4.801590 7.169760 4.201273 5.552195 7.349910 5.057188 4.584241 5.107753 5.741398 2.388611 4.849656 5.506441 5.379487 0.000000 4.479703 4.081509 5.325253 3.687914 4.624972 5.329421 2.386661 4.590778 4.184440 7.145665 8.426089 7.311011 5.008299 4.745867 5.290493 6.357845 4.341257 6.590425 4.566936 4.366591 7.044967 3.596090 5.580400 3.789863 4.553440 3.628850 3.366941 4.201809 3.986991 1.510225 0.000000 7.495770 9.532448 10.451138 8.787923 2.078598 7.400161 3.169278 2.578409 2.611868 3.454062 5.449731 4.425027 4.020957 1.090975 6.304420 4.728966 4.994072 6.783599 2.594624 7.449312 6.106965 8.405952 2.169478 7.531274 7.866327 2.122805 8.027228 8.334432 9.216978 4.420146 5.490438 0.000000 3.598877 5.977019 6.393158 5.456955 3.361604 2.709974 3.325298 2.995454 5.310243 4.803876 5.665393 4.614202 2.140659 4.392547 2.162884 3.385878 1.082451 3.416676 2.618908 2.536287 3.880424 4.104495 5.494016 2.966392 3.052819 4.265075 3.754014 3.812705 5.364574 3.903929 3.332721 4.932693 0.000000 4.561195 8.807038 8.789305 8.784568 5.999648 2.539680 7.264703 6.129686 9.149313 5.657039 4.783491 4.602816 3.884228 7.436971 2.147422 3.392625 3.405365 1.082534 5.384410 3.921786 2.150809 6.687008 8.141279 4.744121 4.795113 7.982042 6.106031 6.141327 8.189679 8.084223 7.382179 7.860569 4.301227 0.000000 6.050308 10.444639 10.648485 10.224855 5.190086 4.483774 7.223522 5.544691 8.677544 3.860473 2.422797 2.653426 3.408152 6.581338 3.386570 2.149393 3.879115 2.143890 4.714077 5.733758 1.081263 8.396530 7.148135 6.451569 6.558314 7.543561 7.783430 7.866602 9.861757 8.374682 8.107478 6.789537 4.961529 2.491086 0.000000 7.411409 10.336168 11.553673 10.085093 2.618190 7.957565 4.215062 4.495057 4.081892 3.951031 5.223520 4.574921 4.751889 2.146512 6.828030 5.055780 5.762264 7.048582 3.835815 8.178721 6.254308 9.370270 1.091466 8.006816 8.953422 3.453452 8.642178 9.520962 10.263886 5.571568 6.476254 2.490693 5.919230 8.029482 6.743857 0.000000 7.915097 9.959123 11.312616 9.633156 3.338292 8.693236 3.751708 4.816607 2.896190 5.260130 6.824206 6.019017 5.680998 2.147331 7.704284 6.317638 6.487842 8.189448 4.481177 8.640678 7.569985 9.319450 1.091432 8.332477 9.274306 2.733850 8.696736 9.597929 9.981112 4.829264 6.014252 2.504250 6.350041 9.206972 8.200116 1.775447 0.000000 6.325042 8.915335 10.333394 8.880709 2.637781 7.412091 3.179638 4.641655 3.500139 4.998938 6.197381 5.420324 4.799265 2.161879 6.499769 5.434336 5.427495 6.988029 3.942187 7.396003 6.514618 8.231372 1.092484 6.962860 8.214600 2.774777 7.422794 8.604312 9.006679 4.372727 5.199000 3.074590 5.342628 7.939757 7.182630 1.780279 1.779509 0.000000 4.864540 5.763344 4.976568 4.992058 6.687971 2.599020 6.373273 5.669884 8.229995 7.396240 7.838487 6.993793 4.897166 7.684816 3.344972 5.648871 3.680476 4.387314 5.688906 2.134745 5.442065 3.397653 8.880268 3.389678 1.082965 7.376602 3.880734 2.159810 4.651162 6.390599 5.347770 8.058665 3.403456 4.625403 6.329936 9.285273 9.697480 8.732436 0.000000 2.857802 2.394442 3.740733 3.682673 6.836511 4.554201 5.403738 7.093601 7.487265 9.009897 9.588234 8.709398 6.383841 7.460455 5.285059 7.421884 5.205357 6.511186 6.721483 3.393966 7.480955 2.157970 8.051558 2.144852 3.879320 6.726673 1.081290 3.410524 2.732170 4.900808 3.445348 8.337273 4.481661 6.851382 8.453961 8.753957 8.700120 7.375279 4.961939 0.000000 5.618964 4.017019 2.793552 2.853354 7.753609 4.534354 6.555826 6.693879 8.274197 9.085829 9.876814 8.894698 6.544149 8.422151 5.357845 7.593591 5.315410 6.608579 6.913784 3.386568 7.626027 2.158300 9.609875 3.869675 2.145382 7.666755 3.407594 1.083227 2.693493 6.007351 4.803656 8.861801 4.575890 6.917494 8.600388 10.250928 10.248766 9.385313 2.493511 4.306100 0.000000 6.069676 5.715204 7.205824 5.357418 4.633142 7.191656 2.078060 4.974199 2.764250 7.395432 8.944247 7.830555 5.928370 4.104047 6.876825 7.222003 5.720872 8.024488 5.013681 6.404355 8.172888 5.723694 4.618839 5.784959 6.667746 2.703260 5.420524 6.349382 5.875100 1.092052 2.176216 4.825979 4.867624 8.927382 9.171390 5.677030 4.684200 4.299752 7.383622 5.263153 6.862095 0.000000 6.419311 5.828356 6.827434 4.826675 4.484375 6.776826 2.080411 3.986819 2.613710 6.874146 8.590171 7.392031 5.401851 4.043687 6.430085 6.768356 5.192485 7.620035 4.411400 5.990162 7.763529 5.375043 5.062501 5.736284 5.948585 2.608975 5.429065 5.644438 5.588435 1.091496 2.172943 4.466818 4.273084 8.556815 8.789485 6.032792 5.199592 5.058883 6.475993 5.598517 5.964106 1.776883 0.000000 4.261568 4.196488 5.017206 3.496582 4.463485 4.515504 2.654592 4.057134 4.548293 6.682288 7.911656 6.784367 4.378600 4.815267 4.499196 5.739680 3.577087 5.841481 4.105378 3.557417 6.360771 3.092835 5.851580 3.285649 3.606198 3.875168 3.050247 3.383557 3.762751 2.156463 1.092225 5.454805 2.506734 6.624156 7.439496 6.644685 6.397439 5.580485 4.319898 3.470281 3.981609 3.080593 2.505440 0.000000 3.675522 4.049791 5.529282 4.214080 4.581327 5.082365 2.633736 5.007547 4.632778 7.185498 8.257848 7.223966 4.977173 4.843726 5.079246 6.230460 4.270630 6.321015 4.715937 4.187915 6.815162 3.659185 5.449973 3.338836 4.678486 3.925694 3.017554 4.451584 4.184594 2.157141 1.092431 5.733167 3.387744 7.057971 7.847719 6.297962 5.970144 4.878445 5.569275 2.885586 5.227979 2.524999 3.078400 1.777052 0.000000 5.065535 3.356229 4.695172 2.909362 5.698277 5.981278 3.343758 5.521566 4.834323 8.198523 9.493367 8.372685 6.033917 5.726113 6.126155 7.388999 5.276499 7.471628 5.605217 4.853581 8.021276 3.401770 6.530792 4.206603 4.842862 4.485950 3.424648 4.176180 3.371496 2.138191 1.092893 6.428503 4.230131 8.200057 9.091810 7.471637 6.866315 6.134771 5.681126 3.373131 4.634522 2.511418 2.522043 1.770566 1.772664 0.000000 C19H15ClF3NO7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3408,-1.6268,2.5189;5.4463,1.0961,.7799;6.2034,-.0822,-.8842;4.8417,1.5672,-1.2545;-2.941,1.2025,.359;.7016,-2.9957,-.0636;-.7839,2.6866,.2946;-2.3554,1.1221,-1.8201;-1.8737,4.5521,-.3508;-4.9568,-.4125,-.9185;-5.501,-2.3279,-.0682;-4.6637,-1.5095,-.4417;-2.2711,-.8728,-.4995;-3.1678,2.6324,.2697;-.591,-2.5599,-.1558;-3.253,-1.8534,-.3256;-.9314,-1.2312,-.4142;-1.575,-3.5373,.0169;-2.556,.5798,-.7586;1.7454,-2.0897,-.1408;-2.907,-3.1819,-.0671;3.9277,-.3953,-.2874;-3.8055,3.0562,1.5827;2.1851,-1.4181,1.001;2.3972,-1.9113,-1.3562;-1.8702,3.3973,.0214;3.2841,-.5692,.9331;3.4906,-1.0601,-1.4346;5.0976,.541,-.4002;.5166,3.3203,.0778;1.5628,2.2518,.2886;-3.8279,2.8338,-.5752;-.1684,-.4734,-.5378;-1.2798,-4.5607,.2103;-3.6832,-3.9251,.0525;-4.7479,2.5225,1.7184;-4.0077,4.1286,1.5608;-3.1425,2.8338,2.422;2.0337,-2.4442,-2.2261;3.6191,-.0495,1.8202;3.9965,-.9142,-2.3813;.6122,4.1448,.7874;.5346,3.7225,-.9368;1.4446,1.4427,-.4354;1.4983,1.8359,1.2967;2.557,2.6862,.1571; 0.1916423 0.0898337 0.0695802 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= 780 RedAO= T EigKep= 1.31D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 8.77D-07 NBFU= 775 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= 799 799 799 799 799 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.59481456968 -2074.59481457000 -0.000000000325 -2074.59481457 2 2.067714800161e+03 -1.170635031282e+04 4.150092873074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323290321 LenY= 11322631789 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 3.7065 334.51 0.2334 0.000 111 119 -0.24932 112 119 -0.26267 113 119 -0.14803 118 119 0.57281 -2074.45860456 2 Singlet-A 3.8697 320.39 0.0007 0.000 117 119 0.65176 118 119 0.20212 3 Singlet-A 3.9676 312.49 0.1250 0.000 111 119 0.32557 112 119 0.34055 113 119 0.20464 115 119 -0.29418 117 119 -0.18303 118 119 0.31146 4 Singlet-A 4.0069 309.43 0.0875 0.000 111 119 0.11893 112 119 0.13291 115 119 0.61799 117 119 -0.17540 118 119 0.15661 5 Singlet-A 4.2630 290.84 0.0012 0.000 116 119 0.69509 6 Singlet-A 4.3660 283.98 0.0013 0.000 108 119 0.21077 114 119 0.65937 7 Singlet-A 4.4993 275.57 0.0021 0.000 108 119 0.61624 111 119 0.10282 113 119 -0.20468 114 119 -0.21648 8 Singlet-A 4.7124 263.10 0.0015 0.000 108 119 0.24089 111 119 -0.26613 113 119 0.58394 9 Singlet-A 5.0512 245.46 0.0166 0.000 116 120 -0.20210 116 121 -0.25314 116 122 -0.18198 117 120 0.39721 117 121 -0.13461 117 122 -0.17912 118 120 0.36120 10 Singlet-A 5.1190 242.21 0.0005 0.000 111 119 -0.43544 112 119 0.49251 113 119 -0.14064 117 120 -0.10151 118 120 0.14529 PT28664.400S 2023-03-30T18:11:26.000 -101.57464 -24.72898 -24.72403 -24.72373 -19.20086 -19.19108 -19.18195 -19.17746 -19.17669 -19.13875 -19.12811 -14.57248 -10.44463 -10.33561 -10.31904 -10.28018 -10.27336 -10.26379 -10.25712 -10.25444 -10.23645 -10.23007 -10.22422 -10.21512 -10.21492 -10.21048 -10.20921 -10.20627 -10.20354 -10.17228 -10.16334 -9.48935 -7.25408 -7.24416 -7.24365 -1.33104 -1.25371 -1.24530 -1.23978 -1.14127 -1.12278 -1.12073 -1.07814 -1.05021 -1.03799 -0.92337 -0.91141 -0.87266 -0.83611 -0.82192 -0.80587 -0.79524 -0.77571 -0.76990 -0.74175 -0.71482 -0.69015 -0.67524 -0.65756 -0.65125 -0.64153 -0.62376 -0.61320 -0.60956 -0.60857 -0.59180 -0.58190 -0.57836 -0.57461 -0.55814 -0.54673 -0.53434 -0.52873 -0.52504 -0.51444 -0.50370 -0.50135 -0.48915 -0.48899 -0.48766 -0.48216 -0.47768 -0.46816 -0.46225 -0.45633 -0.45225 -0.44821 -0.44486 -0.44361 -0.43663 -0.43249 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5.03667 5.06641 5.08383 5.09287 5.11270 5.13416 5.16866 5.21314 5.21877 5.25142 5.37974 5.39637 5.42833 5.57865 5.70095 5.73032 5.86404 5.90486 5.90854 6.24509 6.31004 6.35361 6.37317 6.38192 6.39530 6.42304 6.49538 6.70524 6.76038 9.81928 23.47511 23.59203 23.61109 23.79892 23.84868 23.85484 23.87636 23.90740 23.91260 23.92995 23.93982 23.96931 24.00227 24.01502 24.01885 24.06712 24.09441 24.15490 24.16547 26.02058 26.29178 26.82275 35.40048 49.88259 49.90481 49.92270 49.96789 49.98731 50.00099 50.00559 66.74186 66.77036 66.82840 215.82093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.237180 -0.140286 -0.087691 -0.068044 0.221349 0.026894 -0.069648 -0.180230 -0.354783 -0.043259 -0.036136 -0.182517 0.830556 -0.044912 -0.882513 0.208846 0.357045 -0.266429 -0.603959 -1.405476 -0.409684 -0.803442 -0.456743 1.156818 -0.179108 0.118768 -0.080936 0.169080 0.761875 -0.115459 -0.542719 0.232358 0.232187 0.180002 0.197612 0.178191 0.189007 0.181784 0.184319 0.179773 0.186492 0.199056 0.200640 0.169304 0.177996 0.176842 -0.00000 6.1683 -4.4645 2.2877 7.9507 -226.5462 -186.3685 -184.6636 -0.8647 -14.0659 15.7494 -27.3535 12.8243 14.5292 -0.8647 -14.0659 15.7494 148.0480 -108.4547 2.1159 24.4831 50.7070 45.5410 43.0638 3.7163 23.5660 -10.6220 -13601.3905 -5781.9277 -1323.4634 -514.0940 -138.5491 416.8279 123.6119 -100.6720 34.3163 -2851.8348 -2114.2390 -1118.9472 105.1693 -93.4919 0.8129 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-03-30T00:00:00.000 0 Electronic spectrum lactofen CONF139 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2074.5948146 RMSD=1.317e-09 PG=C01 [X(C19H15Cl1F3N1O7)] 0 -0.9153775482 1.8978505365 2.4338039031 0 -5.5808141881 0.5447359518 0.5110446334 0 -5.8981428328 1.9227401399 -1.1415784945 0 -5.0735138568 -0.0497593088 -1.5176056473 0 2.4088829671 -2.0366199671 0.3187876785 0 0.1878931217 3.0594569761 -0.0931460544 0 -0.0871865506 -2.8130638905 0.1558879472 0 1.9480183492 -1.7490873967 -1.8727230242 0 0.42331622 -4.906512062 -0.5083103306 0 4.8545544632 -1.070476105 -0.8596510306 0 5.9117285951 0.5826636564 0.0555577212 0 4.8830720633 0.0558300027 -0.362347289 0 2.4126069067 0.1582318955 -0.5027560858 0 2.2053655275 -3.467742595 0.1980738022 0 1.2961182378 2.2615681709 -0.1611039107 0 3.6340973472 0.8005584586 -0.276115121 0 1.2367636829 0.8963419462 -0.4450107386 0 2.5187046112 2.9001448176 0.0643229145 0 2.2637080618 -1.3088322562 -0.7921680748 0 -1.0739065229 2.5051558072 -0.2229712125 0 3.688032326 2.1672598714 0.0076834695 0 -3.6534782212 1.5367319157 -0.4742954104 0 2.6440181206 -4.0839137706 1.5165696183 0 -1.7313788362 1.9747414174 0.8881566458 0 -1.7074336966 2.5487749801 -1.4601487858 0 0.7488518988 -3.8090895531 -0.1060046073 0 -3.029299546 1.4911380252 0.767669029 0 -3.0003572747 2.0615309005 -1.5910652486 0 -5.0434228072 0.9914772274 -0.6439230209 0 -1.508738028 -3.0289008141 -0.1134099239 0 -2.1986156899 -1.7019794418 0.0966560294 0 2.8048707302 -3.8414155366 -0.6333035947 0 0.2884501103 0.4010512785 -0.6095994087 0 2.532998442 3.9615949541 0.2764524745 0 4.6447895617 2.6447306468 0.168204051 0 3.6968718038 -3.8559371277 1.6921375693 0 2.5205453728 -5.1674208254 1.4719607643 0 2.0481756969 -3.6892085961 2.342826224 0 -1.1730641074 2.9646467392 -2.3053193657 0 -3.5331196803 1.0791688762 1.6311701878 0 -3.4941390505 2.0883171931 -2.5548301122 0 -1.868146871 -3.7999181479 0.5713782675 0 -1.6103217181 -3.3903034896 -1.1383158067 0 -1.8217241727 -0.9520291016 -0.6022598798 0 -2.0484770798 -1.3411300118 1.116779759 0 -3.2717303611 -1.8197145192 -0.0735762864 Gaussian 16 30-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H15ClF3NO7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9154,1.8979,2.4338;-5.5808,.5447,.511;-5.8981,1.9227,-1.1416;-5.0735,-.0498,-1.5176;2.4089,-2.0366,.3188;.1879,3.0595,-.0931;-.0872,-2.8131,.1559;1.948,-1.7491,-1.8727;.4233,-4.9065,-.5083;4.8546,-1.0705,-.8597;5.9117,.5827,.0556;4.8831,.0558,-.3623;2.4126,.1582,-.5028;2.2054,-3.4677,.1981;1.2961,2.2616,-.1611;3.6341,.8006,-.2761;1.2368,.8963,-.445;2.5187,2.9001,.0643;2.2637,-1.3088,-.7922;-1.0739,2.5052,-.223;3.688,2.1673,.0077;-3.6535,1.5367,-.4743;2.644,-4.0839,1.5166;-1.7314,1.9747,.8882;-1.7074,2.5488,-1.4601;.7489,-3.8091,-.106;-3.0293,1.4911,.7677;-3.0004,2.0615,-1.5911;-5.0434,.9915,-.6439;-1.5087,-3.0289,-.1134;-2.1986,-1.702,.0967;2.8049,-3.8414,-.6333;.2884,.4011,-.6096;2.533,3.9616,.2765;4.6448,2.6447,.1682;3.6969,-3.8559,1.6921;2.5205,-5.1674,1.472;2.0482,-3.6892,2.3428;-1.1731,2.9646,-2.3053;-3.5331,1.0792,1.6312;-3.4941,2.0883,-2.5548;-1.8681,-3.7999,.5714;-1.6103,-3.3903,-1.1383;-1.8217,-.952,-.6023;-2.0485,-1.3411,1.1168;-3.2717,-1.8197,-.0736; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/octanol #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 lactofen CONF139 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1538 A 1352 A 1352 1980 1538 118 118 3413.9974457165 46 46 46 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 -0.0576854884 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.224387 0.000000 6.132856 2.175030 0.000000 6.057798 2.173983 2.170752 0.000000 5.568129 8.398549 9.317504 7.956520 0.000000 2.991991 6.321934 6.279424 6.275246 5.574270 0.000000 5.297878 6.448325 7.607790 5.941371 2.619115 5.884232 0.000000 6.328141 8.223582 8.693626 7.232962 2.257829 5.420981 3.064207 0.000000 7.533093 8.173419 9.327409 7.404179 3.586481 7.980254 2.254839 3.762402 0.000000 7.276670 10.648222 11.165094 10.002065 2.881573 6.278663 5.337484 3.151949 5.871498 0.000000 7.348139 11.501628 11.945794 11.115321 4.381765 6.238502 6.894056 4.986615 7.782780 2.165201 0.000000 6.695784 10.511649 10.969373 10.023940 3.311179 5.580228 5.762169 3.762114 6.673497 1.231540 1.228956 0.000000 4.767089 8.066719 8.519985 7.557459 2.343571 3.678891 3.938449 2.393850 5.441410 2.756847 3.568713 2.476570 0.000000 6.597508 8.764846 9.824399 8.222424 1.450553 6.838080 2.384571 2.703369 2.396818 3.726107 5.492106 4.460913 3.698892 0.000000 3.428783 7.119796 7.268667 6.910466 4.465754 1.367263 5.269336 4.409078 7.229364 4.924729 4.916251 4.215687 2.405680 5.812120 0.000000 5.407905 9.252008 9.637008 8.836675 3.147164 4.124612 5.205079 3.448581 6.552380 2.308853 2.311945 1.456707 1.398567 4.525983 2.759334 0.000000 3.731261 6.893260 7.241933 6.470330 3.249541 2.429610 3.984171 3.089101 5.859933 4.138685 4.712140 3.742841 1.389514 4.516302 1.395696 2.405184 0.000000 4.290915 8.446876 8.558787 8.297362 4.944538 2.341551 6.280112 5.068845 8.103237 4.698484 4.108942 3.723225 2.801950 6.376995 1.397610 2.401721 2.432698 0.000000 5.549441 8.165207 8.785269 7.479729 1.336029 4.886675 2.947580 1.208753 4.051039 2.602663 4.195766 2.984647 1.502733 2.375895 3.752630 2.567841 2.457219 4.302800 0.000000 2.729909 4.969330 4.945331 4.919403 5.749004 1.384284 5.422233 5.472869 7.566764 6.952493 7.250700 6.442377 4.212138 6.826889 2.383313 5.007372 2.824319 3.625660 5.100016 0.000000 5.210569 9.423241 9.657916 9.165499 4.405180 3.613469 6.251229 4.679888 7.807872 3.549081 2.730945 2.454217 2.433814 5.829906 2.399716 1.396898 2.798014 1.381179 3.840791 4.779481 0.000000 4.010566 2.381087 2.373350 2.371066 7.081670 4.149711 5.660061 6.642964 7.624749 8.906888 9.627262 8.664773 6.220809 7.734526 5.012183 7.327345 4.932081 6.343883 6.573536 2.766803 7.384284 0.000000 7.020835 9.491225 10.775628 9.221763 2.383565 7.723437 3.305449 4.174103 3.115818 4.428736 5.881278 5.067659 4.703937 1.520038 6.700490 5.296418 5.534538 7.134550 3.629874 7.763041 6.514896 8.672581 0.000000 1.749513 4.123746 4.635132 4.588699 5.792838 2.413124 5.114945 5.918388 7.344691 7.463424 7.813334 6.999782 4.733599 6.752392 3.216979 5.614496 3.427849 4.426995 5.437469 1.395785 5.493843 2.396371 7.499754 0.000000 4.026652 4.785901 4.249170 4.252785 6.413620 2.392019 5.829759 5.657223 7.812003 7.517930 8.013401 7.131249 4.858604 7.366015 3.285016 5.743705 3.525527 4.506409 5.576495 1.390636 5.604564 2.404834 8.472812 2.417566 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5.577926 5.453680 6.696473 4.853316 4.064378 6.320369 1.462845 4.084393 2.722904 6.699537 8.254409 7.101603 5.068170 3.752888 5.988201 6.414046 4.801590 7.169760 4.201273 5.552195 7.349910 5.057188 4.584241 5.107753 5.741398 2.388611 4.849656 5.506441 5.379487 0.000000 4.479703 4.081509 5.325253 3.687914 4.624972 5.329421 2.386661 4.590778 4.184440 7.145665 8.426089 7.311011 5.008299 4.745867 5.290493 6.357845 4.341257 6.590425 4.566936 4.366591 7.044967 3.596090 5.580400 3.789863 4.553440 3.628850 3.366941 4.201809 3.986991 1.510225 0.000000 7.495770 9.532448 10.451138 8.787923 2.078598 7.400161 3.169278 2.578409 2.611868 3.454062 5.449731 4.425027 4.020957 1.090975 6.304420 4.728966 4.994072 6.783599 2.594624 7.449312 6.106965 8.405952 2.169478 7.531274 7.866327 2.122805 8.027228 8.334432 9.216978 4.420146 5.490438 0.000000 3.598877 5.977019 6.393158 5.456955 3.361604 2.709974 3.325298 2.995454 5.310243 4.803876 5.665393 4.614202 2.140659 4.392547 2.162884 3.385878 1.082451 3.416676 2.618908 2.536287 3.880424 4.104495 5.494016 2.966392 3.052819 4.265075 3.754014 3.812705 5.364574 3.903929 3.332721 4.932693 0.000000 4.561195 8.807038 8.789305 8.784568 5.999648 2.539680 7.264703 6.129686 9.149313 5.657039 4.783491 4.602816 3.884228 7.436971 2.147422 3.392625 3.405365 1.082534 5.384410 3.921786 2.150809 6.687008 8.141279 4.744121 4.795113 7.982042 6.106031 6.141327 8.189679 8.084223 7.382179 7.860569 4.301227 0.000000 6.050308 10.444639 10.648485 10.224855 5.190086 4.483774 7.223522 5.544691 8.677544 3.860473 2.422797 2.653426 3.408152 6.581338 3.386570 2.149393 3.879115 2.143890 4.714077 5.733758 1.081263 8.396530 7.148135 6.451569 6.558314 7.543561 7.783430 7.866602 9.861757 8.374682 8.107478 6.789537 4.961529 2.491086 0.000000 7.411409 10.336168 11.553673 10.085093 2.618190 7.957565 4.215062 4.495057 4.081892 3.951031 5.223520 4.574921 4.751889 2.146512 6.828030 5.055780 5.762264 7.048582 3.835815 8.178721 6.254308 9.370270 1.091466 8.006816 8.953422 3.453452 8.642178 9.520962 10.263886 5.571568 6.476254 2.490693 5.919230 8.029482 6.743857 0.000000 7.915097 9.959123 11.312616 9.633156 3.338292 8.693236 3.751708 4.816607 2.896190 5.260130 6.824206 6.019017 5.680998 2.147331 7.704284 6.317638 6.487842 8.189448 4.481177 8.640678 7.569985 9.319450 1.091432 8.332477 9.274306 2.733850 8.696736 9.597929 9.981112 4.829264 6.014252 2.504250 6.350041 9.206972 8.200116 1.775447 0.000000 6.325042 8.915335 10.333394 8.880709 2.637781 7.412091 3.179638 4.641655 3.500139 4.998938 6.197381 5.420324 4.799265 2.161879 6.499769 5.434336 5.427495 6.988029 3.942187 7.396003 6.514618 8.231372 1.092484 6.962860 8.214600 2.774777 7.422794 8.604312 9.006679 4.372727 5.199000 3.074590 5.342628 7.939757 7.182630 1.780279 1.779509 0.000000 4.864540 5.763344 4.976568 4.992058 6.687971 2.599020 6.373273 5.669884 8.229995 7.396240 7.838487 6.993793 4.897166 7.684816 3.344972 5.648871 3.680476 4.387314 5.688906 2.134745 5.442065 3.397653 8.880268 3.389678 1.082965 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2.505440 0.000000 3.675522 4.049791 5.529282 4.214080 4.581327 5.082365 2.633736 5.007547 4.632778 7.185498 8.257848 7.223966 4.977173 4.843726 5.079246 6.230460 4.270630 6.321015 4.715937 4.187915 6.815162 3.659185 5.449973 3.338836 4.678486 3.925694 3.017554 4.451584 4.184594 2.157141 1.092431 5.733167 3.387744 7.057971 7.847719 6.297962 5.970144 4.878445 5.569275 2.885586 5.227979 2.524999 3.078400 1.777052 0.000000 5.065535 3.356229 4.695172 2.909362 5.698277 5.981278 3.343758 5.521566 4.834323 8.198523 9.493367 8.372685 6.033917 5.726113 6.126155 7.388999 5.276499 7.471628 5.605217 4.853581 8.021276 3.401770 6.530792 4.206603 4.842862 4.485950 3.424648 4.176180 3.371496 2.138191 1.092893 6.428503 4.230131 8.200057 9.091810 7.471637 6.866315 6.134771 5.681126 3.373131 4.634522 2.511418 2.522043 1.770566 1.772664 0.000000 C19H15ClF3NO7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.65400959999977 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;12;5;6;7;8;9;10;11;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0F0F0F0O0O0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3408,-1.6268,2.5189;5.4463,1.0961,.7799;6.2034,-.0822,-.8842;4.8417,1.5672,-1.2545;-2.941,1.2025,.359;.7016,-2.9957,-.0636;-.7839,2.6866,.2946;-2.3554,1.1221,-1.8201;-1.8737,4.5521,-.3508;-4.9568,-.4125,-.9185;-5.501,-2.3279,-.0682;-4.6637,-1.5095,-.4417;-2.2711,-.8728,-.4995;-3.1678,2.6324,.2697;-.591,-2.5599,-.1558;-3.253,-1.8534,-.3256;-.9314,-1.2312,-.4142;-1.575,-3.5373,.0169;-2.556,.5798,-.7586;1.7454,-2.0897,-.1408;-2.907,-3.1819,-.0671;3.9277,-.3953,-.2874;-3.8055,3.0562,1.5827;2.1851,-1.4181,1.001;2.3972,-1.9113,-1.3562;-1.8702,3.3973,.0214;3.2841,-.5692,.9331;3.4906,-1.0601,-1.4346;5.0976,.541,-.4002;.5166,3.3203,.0778;1.5628,2.2518,.2886;-3.8279,2.8338,-.5752;-.1684,-.4734,-.5378;-1.2798,-4.5607,.2103;-3.6832,-3.9251,.0525;-4.7479,2.5225,1.7184;-4.0077,4.1286,1.5608;-3.1425,2.8338,2.422;2.0337,-2.4442,-2.2261;3.6191,-.0495,1.8202;3.9965,-.9142,-2.3813;.6122,4.1448,.7874;.5346,3.7225,-.9368;1.4446,1.4427,-.4354;1.4983,1.8359,1.2967;2.557,2.6862,.1571; 0.1916423 0.0898337 0.0695802 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= 1352 RedAO= T EigKep= 1.11D-06 NBF= 1352 NBsUse= 1344 1.00D-06 EigRej= 8.91D-07 NBFU= 1344 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= 1504 1504 1504 1504 1504 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -2074.59906463587 -2074.65457131248 -0.055506676612 -2074.71018985061 -0.055618538127 -2074.71107724917 -0.000887398561 -2074.71118890687 -0.000111657703 -2074.71119572661 -0.000006819736 -2074.71119749890 -0.000001772295 -2074.71119760747 -0.000000108565 -2074.71119765590 -0.000000048432 -2074.71119765794 -0.000000002043 -2074.71119765838 -0.000000000435 -2074.71119765835 0.000000000031 -2074.71119766 12 2.067135486982e+03 -1.170666914640e+04 4.150874636743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11319864017 LenY= 11317497035 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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6.04304 6.05003 6.06753 6.09103 6.11112 6.12167 6.16168 6.24804 6.32918 6.34341 6.34568 6.37008 6.37478 6.38539 6.40417 6.42735 6.43884 6.46184 6.47587 6.51584 6.52131 6.52814 6.54248 6.58015 6.58507 6.58992 6.60091 6.60318 6.61536 6.61605 6.62673 6.63191 6.63476 6.70183 6.71221 6.73517 6.74447 6.74726 6.78467 6.82578 6.83831 6.84432 6.86150 6.89454 6.90590 6.91975 6.96892 6.99460 7.04686 7.08614 7.10375 7.11468 7.13053 7.13491 7.14515 7.15545 7.16218 7.17957 7.18376 7.21381 7.22033 7.23140 7.24958 7.25547 7.25761 7.26253 7.27194 7.28825 7.30205 7.30764 7.31091 7.32831 7.33430 7.33681 7.36367 7.36957 7.38074 7.39171 7.39261 7.42026 7.43598 7.44002 7.44898 7.45380 7.45618 7.46856 7.47526 7.48971 7.50429 7.51574 7.51715 7.52688 7.54008 7.57674 7.58421 7.60007 7.60416 7.62981 7.63330 7.64905 7.66862 7.68010 7.68822 7.70906 7.71145 7.71157 7.80135 7.81661 7.83266 7.84516 7.84747 7.86747 7.87108 7.90652 7.91421 7.93319 7.93752 7.95085 7.96017 7.98500 7.99415 7.99778 8.00896 8.05791 8.09639 8.09874 8.10415 8.10774 8.17044 8.18373 8.20668 8.21934 8.24282 8.27338 8.30530 8.31695 8.33472 8.34837 8.35564 8.40102 8.41096 8.44627 8.45756 8.49097 8.54185 8.61839 8.66840 8.68075 8.77879 8.99078 9.09458 9.12540 9.37246 9.37857 10.12626 10.33140 10.38847 10.74524 11.21546 11.27111 14.29049 14.34196 14.37249 14.38241 14.40342 14.42684 14.43172 14.43843 14.44351 14.45251 14.45770 14.48685 14.49614 14.49996 14.56705 14.58201 14.60243 14.61842 14.62590 14.66411 14.68214 14.69460 14.77328 14.80742 14.86888 14.93238 14.98189 14.99656 15.04168 15.08672 15.10816 15.12441 15.22990 15.24870 15.42658 19.28079 19.28969 19.31030 19.33918 19.35044 19.35423 19.36515 19.37724 19.39915 19.43629 19.45349 19.46490 19.61796 19.84175 19.86068 23.99280 24.16595 24.25925 24.31623 24.41894 24.49839 24.53277 24.92507 24.93591 24.99027 25.00991 25.08448 25.14706 25.34045 25.35416 25.40932 25.43106 25.78355 25.78877 26.33231 27.11953 28.49279 36.13462 50.24657 50.25820 50.29784 50.32969 50.48522 50.50440 50.52582 66.97175 67.02750 67.05112 216.15324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl F F F O O O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.992893 -0.523676 -0.454359 -0.437505 -0.421507 -0.760785 -0.542812 -0.761962 -0.809534 -0.432725 -0.420407 -0.117616 0.687959 0.523814 0.319287 0.216323 -0.499435 -0.062809 0.568044 -0.721445 0.082497 0.076717 -0.482272 2.270235 -0.237530 0.688935 -0.539083 -0.100323 1.655566 0.001244 -0.471396 0.174920 0.237300 0.166903 0.182388 0.160608 0.175855 0.178173 0.170214 0.170650 0.164627 0.174019 0.179212 0.214806 0.176438 0.173336 -0.00000 6.1500 -4.5793 2.3315 8.0143 -224.1862 -185.7934 -183.9123 -0.8245 -14.0075 15.5017 -26.2223 12.1705 14.0517 -0.8245 -14.0075 15.5017 146.9383 -111.6573 1.9614 26.4345 48.9274 44.6080 43.0449 4.0498 23.5226 -10.6506 -13458.4597 -5768.3029 -1320.9729 -499.2073 -138.6937 415.6333 120.4494 -98.1135 32.4026 -2836.0942 -2101.3893 -1115.3459 102.1054 -92.7682 2.2360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-03-30T00:00:00.000 0 Single Point lactofen CONF139 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2074.7111977 RMSD=6.308e-09 Dipole=-1.8081494,2.4221717,0.8974645 Quadrupole=-17.7548926,7.3664404,10.3884522,7.9454188,5.708958,-13.8843932 PG=C01 [X(C19H15Cl1F3N1O7)] 0 -0.9153775482 1.8978505365 2.4338039031 0 -5.5808141881 0.5447359518 0.5110446334 0 -5.8981428328 1.9227401399 -1.1415784945 0 -5.0735138568 -0.0497593088 -1.5176056473 0 2.4088829671 -2.0366199671 0.3187876785 0 0.1878931217 3.0594569761 -0.0931460544 0 -0.0871865506 -2.8130638905 0.1558879472 0 1.9480183492 -1.7490873967 -1.8727230242 0 0.42331622 -4.906512062 -0.5083103306 0 4.8545544632 -1.070476105 -0.8596510306 0 5.9117285951 0.5826636564 0.0555577212 0 4.8830720633 0.0558300027 -0.362347289 0 2.4126069067 0.1582318955 -0.5027560858 0 2.2053655275 -3.467742595 0.1980738022 0 1.2961182378 2.2615681709 -0.1611039107 0 3.6340973472 0.8005584586 -0.276115121 0 1.2367636829 0.8963419462 -0.4450107386 0 2.5187046112 2.9001448176 0.0643229145 0 2.2637080618 -1.3088322562 -0.7921680748 0 -1.0739065229 2.5051558072 -0.2229712125 0 3.688032326 2.1672598714 0.0076834695 0 -3.6534782212 1.5367319157 -0.4742954104 0 2.6440181206 -4.0839137706 1.5165696183 0 -1.7313788362 1.9747414174 0.8881566458 0 -1.7074336966 2.5487749801 -1.4601487858 0 0.7488518988 -3.8090895531 -0.1060046073 0 -3.029299546 1.4911380252 0.767669029 0 -3.0003572747 2.0615309005 -1.5910652486 0 -5.0434228072 0.9914772274 -0.6439230209 0 -1.508738028 -3.0289008141 -0.1134099239 0 -2.1986156899 -1.7019794418 0.0966560294 0 2.8048707302 -3.8414155366 -0.6333035947 0 0.2884501103 0.4010512785 -0.6095994087 0 2.532998442 3.9615949541 0.2764524745 0 4.6447895617 2.6447306468 0.168204051 0 3.6968718038 -3.8559371277 1.6921375693 0 2.5205453728 -5.1674208254 1.4719607643 0 2.0481756969 -3.6892085961 2.342826224 0 -1.1730641074 2.9646467392 -2.3053193657 0 -3.5331196803 1.0791688762 1.6311701878 0 -3.4941390505 2.0883171931 -2.5548301122 0 -1.868146871 -3.7999181479 0.5713782675 0 -1.6103217181 -3.3903034896 -1.1383158067 0 -1.8217241727 -0.9520291016 -0.6022598798 0 -2.0484770798 -1.3411300118 1.116779759 0 -3.2717303611 -1.8197145192 -0.0735762864