Gaussian 16 GINC-DEPAZ11 APULGAR Optimization Flupyradifurone CONF4 octanol EM64L-G16RevC.01 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 74 74 492 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C12H11ClF2N2O2)] C1[X(C12H11ClF2N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.59040639999984 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;6;7;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7565,-2.4243,.8928;-2.0109,4.1068,1.1018;-1.2788,3.7294,-.9235;-2.8647,-2.0319,-.78;-4.5704,-1.9486,.6495;-.91,.9287,-.2429;2.4526,-1.2334,1.0943;.2283,.8639,-1.1353;-1.832,-.0445,-.2214;-1.0063,2.0278,.6921;-1.7504,-1.2379,-1.1299;1.3806,.0333,-.6286;-2.9391,-.181,.5519;-1.8781,3.1413,.1522;-3.5758,-1.4244,.2079;2.4613,-.2233,-1.47;1.4342,-.4995,.6489;3.5224,-.9824,-1.0208;3.4492,-1.4595,.2804;.5757,1.8803,-1.3218;-.0881,.488,-2.1106;-1.4219,1.6781,1.639;-.0072,2.4132,.9062;-1.8154,-.9563,-2.1843;-.8306,-1.8097,-.982;-3.3243,.4883,1.305;-2.8719,2.81,-.1526;2.4706,.1674,-2.481;.6291,-.3439,1.3579;4.3695,-1.1989,-1.6563; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5524758/Gau-182075.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5524758/" chk=/home/apulgar/almacen/pesticidas/G4/Flupyradifurone/gaussian/octanol/CONF4/ #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 Flupyradifurone CONF4 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 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 18 18 19 14 14 11 15 15 8 9 10 17 19 12 20 21 11 13 14 22 23 24 25 16 17 15 26 27 18 28 29 19 30 1.7364 1.3608 1.3646 1.4123 1.3603 1.208 1.4478 1.3408 1.4462 1.332 1.3064 1.5081 1.0902 1.0921 1.5021 1.3573 1.5138 1.0917 1.092 1.0934 1.0931 1.3934 1.3852 1.4387 1.0787 1.0909 1.3798 1.0839 1.084 1.3879 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 9 17 6 6 6 12 12 20 6 6 11 6 6 6 14 14 22 4 4 4 9 9 24 8 8 16 9 9 15 2 2 2 3 3 10 4 4 5 12 12 18 7 7 12 16 16 19 1 1 7 4 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 15 9 10 10 19 12 20 21 20 21 21 11 13 13 14 22 23 22 23 23 9 24 25 24 25 25 16 17 17 15 26 26 3 10 27 10 27 27 5 13 13 18 28 28 12 29 29 19 30 30 7 18 18 109.9549 121.1963 119.0042 119.7045 118.0487 114.7275 108.3154 109.7643 109.117 109.3804 105.0875 121.9826 130.0168 107.9984 111.5211 110.0362 109.5145 109.009 109.7151 106.9341 104.7125 109.6871 109.6581 112.0492 112.2983 108.3736 119.4181 123.4512 117.1305 108.1608 128.8057 123.0334 106.6905 109.2201 108.7572 110.1934 108.102 113.6348 120.1419 109.1623 130.6956 120.0779 120.2295 119.6918 123.3643 115.3487 121.2863 116.9835 121.4349 121.5809 116.7944 118.8112 124.3945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 9 9 9 10 10 10 8 8 10 10 8 8 8 9 9 9 19 19 17 17 6 6 20 20 21 21 6 6 6 13 13 13 6 6 11 11 6 6 6 22 22 22 23 23 23 8 8 17 17 8 8 16 16 9 9 26 26 12 12 28 28 16 16 30 30 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 11 11 11 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 17 17 19 19 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 9 24 25 5 13 12 20 21 12 20 21 11 13 11 13 14 22 23 14 22 23 12 29 1 18 16 17 16 17 16 17 4 24 25 4 24 25 15 26 15 26 2 3 27 2 3 27 2 3 27 18 28 18 28 7 29 7 29 4 5 4 5 19 30 19 30 1 7 1 7 0.6484 -119.761 121.3368 -179.8992 -0.0532 -82.8722 154.9707 40.7478 93.571 -28.586 -142.8089 -1.0013 178.3838 -177.4199 1.9651 96.2126 -142.6901 -25.4206 -87.2901 33.8072 151.0767 -0.0194 179.6738 -179.7923 0.2071 172.6572 -7.4883 -65.6214 114.2331 48.8327 -131.3128 178.4626 -62.7123 59.5416 -1.0422 117.7829 -119.9633 -178.4266 1.6257 1.025 -178.9227 175.8782 -67.2304 54.258 54.1841 171.0755 -67.4361 -62.605 54.2865 175.7748 -179.9532 -0.2823 0.1832 179.8542 179.9717 0.2961 -0.1707 -179.8463 -0.6404 179.1839 179.3109 -0.8647 -0.0195 179.6932 -179.6922 0.0205 179.8121 -0.1874 0.0998 -179.8996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 511 A 492 A 789 511 1534.8435823747 30 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= 492 RedAO= T EigKep= 1.41D-06 NBF= 492 NBsUse= 492 1.00D-06 EigRej= -1.00D+00 NBFU= 492 Berny optimization. local minimum Step number 16 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00447 0.00730 0.01074 0.01188 0.01471 0.01685 0.01843 0.01934 0.01970 0.02189 0.02274 0.02299 0.02336 0.02486 0.02531 0.02653 0.02941 0.04625 0.05269 0.05697 0.05770 0.06168 0.06276 0.06671 0.07358 0.08366 0.09354 0.10571 0.11152 0.11392 0.12838 0.13619 0.15015 0.15747 0.15988 0.16026 0.16198 0.20463 0.21746 0.22693 0.23071 0.23155 0.23356 0.23816 0.24105 0.24592 0.24874 0.24948 0.25208 0.25536 0.28009 0.30297 0.31100 0.31437 0.34045 0.34439 0.34445 0.34512 0.34614 0.34758 0.34848 0.35294 0.35511 0.35783 0.35941 0.36093 0.36296 0.36875 0.40283 0.40799 0.43489 0.45301 0.46116 0.46970 0.48709 0.50198 0.50827 0.52724 0.52956 0.57150 0.60200 0.65949 0.98883 -1.41334793e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.34906 2.60489 2.61387 2.70995 2.61608 2.30471 2.76471 2.54724 2.75581 2.54016 2.48335 2.86653 2.06273 2.06374 2.84947 2.58090 2.86526 2.06297 2.06217 2.06506 2.06549 2.64412 2.62858 2.71586 2.03676 2.06038 2.62037 2.05063 2.04828 2.63456 2.04397 1.90467 2.12596 2.05659 2.09452 2.04997 1.99532 1.88353 1.90903 1.90943 1.91388 1.84658 2.12796 2.26660 1.88854 1.94669 1.93059 1.91245 1.89334 1.89537 1.88395 1.82829 1.89826 1.90534 1.96262 1.95579 1.91061 2.08891 2.14400 2.05025 1.89557 2.24819 2.13941 1.85745 1.90068 1.89433 1.91972 1.87919 2.00660 2.08817 1.90764 2.28738 2.09247 2.09954 2.09117 2.15317 2.01667 2.11335 2.04052 2.12523 2.11743 2.03237 2.07083 2.17998 0.01044 -2.09149 2.10795 3.13446 -0.00683 -1.55357 2.60104 0.59999 1.46936 -0.65921 -2.66027 -0.03486 3.09092 -3.05526 0.07052 1.71737 -2.45687 -0.38189 -1.54066 0.56829 2.64326 -0.00139 3.14051 -3.14122 0.00141 -3.03483 0.11446 -0.92051 2.22879 1.09742 -2.03647 3.11823 -1.10635 1.05468 -0.01058 2.04802 -2.07413 -3.12072 0.02780 0.00674 -3.12792 3.11660 -1.13730 0.98705 0.98603 3.01531 -1.14352 -1.05732 0.97197 3.09632 -3.13135 0.01035 0.00295 -3.13854 3.13330 -0.00862 -0.00075 3.14051 -0.00019 -3.14143 3.13500 -0.00625 -0.00294 3.14096 3.13855 -0.00073 -3.13979 0.00074 -0.00049 3.14003 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -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 0.00004 -0.00001 -0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00019 -0.00000 -0.00009 -0.00014 0.00022 -0.00004 -0.00005 0.00002 -0.00008 0.00017 -0.00015 -0.00005 -0.00000 0.00003 0.00003 0.00002 0.00022 0.00008 -0.00004 0.00003 0.00003 0.00016 -0.00012 0.00002 -0.00001 -0.00001 -0.00012 0.00001 0.00004 0.00017 0.00001 0.00001 0.00007 0.00031 -0.00020 0.00000 -0.00008 -0.00005 0.00030 -0.00016 -0.00002 0.00001 0.00017 -0.00015 -0.00002 -0.00027 0.00001 0.00003 -0.00004 0.00016 0.00013 0.00005 0.00011 -0.00003 -0.00009 0.00007 -0.00010 -0.00018 0.00010 0.00008 0.00003 -0.00007 0.00004 0.00006 0.00002 -0.00000 0.00002 -0.00004 -0.00005 -0.00003 -0.00007 0.00010 -0.00001 -0.00014 0.00016 -0.00008 0.00001 0.00008 -0.00007 0.00014 -0.00007 0.00005 -0.00013 0.00008 -0.00015 -0.00013 -0.00006 0.00007 0.00015 0.00275 0.00305 0.00291 0.00443 0.00473 0.00458 -0.00013 0.00020 -0.00188 -0.00155 0.00297 0.00274 0.00292 0.00464 0.00441 0.00459 -0.00008 -0.00014 -0.00004 0.00006 -0.00530 -0.00559 -0.00554 -0.00582 -0.00563 -0.00591 0.00036 0.00047 0.00033 0.00009 0.00021 0.00007 -0.00030 -0.00028 -0.00001 0.00002 0.00041 0.00051 0.00044 0.00060 0.00070 0.00063 0.00039 0.00049 0.00042 -0.00043 -0.00043 -0.00016 -0.00016 0.00041 0.00047 0.00013 0.00020 -0.00009 0.00001 -0.00011 -0.00001 0.00015 0.00024 0.00014 0.00024 0.00001 -0.00009 -0.00009 -0.00019 -0.00018 0.00001 0.00010 0.00015 -0.00022 0.00004 0.00005 -0.00001 0.00006 -0.00017 0.00015 0.00002 -0.00000 -0.00003 -0.00003 -0.00003 -0.00024 -0.00008 0.00005 -0.00003 -0.00002 -0.00016 0.00012 -0.00002 0.00001 0.00002 0.00013 -0.00001 -0.00003 -0.00018 -0.00001 -0.00002 0.00002 -0.00033 0.00014 0.00000 0.00005 0.00006 -0.00023 0.00014 0.00000 -0.00003 -0.00010 0.00009 0.00001 0.00023 -0.00003 -0.00002 0.00001 -0.00008 -0.00012 -0.00004 -0.00014 0.00003 0.00012 -0.00007 0.00010 0.00015 -0.00008 -0.00007 -0.00002 0.00006 -0.00004 -0.00008 -0.00001 0.00002 -0.00002 0.00004 0.00004 0.00002 0.00007 -0.00010 0.00001 0.00013 -0.00014 0.00007 0.00000 -0.00007 0.00006 -0.00013 0.00007 -0.00005 0.00012 -0.00007 0.00015 0.00010 0.00006 -0.00005 -0.00015 -0.00285 -0.00311 -0.00298 -0.00444 -0.00470 -0.00457 0.00019 -0.00013 0.00185 0.00153 -0.00317 -0.00302 -0.00320 -0.00474 -0.00459 -0.00477 0.00007 0.00016 0.00004 0.00004 0.00515 0.00545 0.00536 0.00567 0.00540 0.00571 -0.00035 -0.00048 -0.00032 -0.00009 -0.00023 -0.00006 0.00029 0.00026 0.00000 -0.00002 -0.00047 -0.00058 -0.00052 -0.00059 -0.00070 -0.00064 -0.00041 -0.00052 -0.00047 0.00049 0.00050 0.00021 0.00021 -0.00048 -0.00058 -0.00019 -0.00028 0.00009 -0.00002 0.00012 0.00000 -0.00012 -0.00017 -0.00012 -0.00018 -0.00001 -0.00001 0.00004 0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00009 -0.00002 -0.00006 0.00000 -0.00002 0.00000 0.00007 -0.00002 -0.00001 -0.00002 0.00007 -0.00007 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00008 0.00001 0.00000 -0.00003 -0.00000 0.00003 0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00010 -0.00006 -0.00007 -0.00001 0.00003 0.00001 0.00006 0.00007 -0.00003 -0.00002 -0.00020 -0.00028 -0.00028 -0.00011 -0.00019 -0.00018 -0.00001 0.00001 -0.00000 0.00010 -0.00016 -0.00013 -0.00018 -0.00016 -0.00022 -0.00020 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00007 -0.00009 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 0.00006 0.00008 0.00004 0.00005 -0.00008 -0.00011 -0.00005 -0.00008 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00007 0.00002 0.00006 -0.00001 -0.00011 -0.00004 -0.00014 3.34907 2.60489 2.61389 2.70996 2.61609 2.30471 2.76471 2.54724 2.75579 2.54016 2.48335 2.86649 2.06273 2.06374 2.84948 2.58089 2.86524 2.06297 2.06218 2.06506 2.06550 2.64411 2.62858 2.71586 2.03676 2.06039 2.62037 2.05063 2.04829 2.63456 2.04397 1.90466 2.12605 2.05657 2.09446 2.04998 1.99529 1.88354 1.90910 1.90942 1.91387 1.84656 2.12803 2.26654 1.88853 1.94665 1.93057 1.91246 1.89331 1.89545 1.88396 1.82829 1.89822 1.90533 1.96266 1.95579 1.91061 2.08888 2.14402 2.05026 1.89558 2.24818 2.13940 1.85743 1.90070 1.89435 1.91972 1.87919 2.00659 2.08817 1.90764 2.28738 2.09246 2.09953 2.09119 2.15316 2.01668 2.11335 2.04052 2.12524 2.11742 2.03237 2.07082 2.17999 0.01044 -2.09151 2.10795 3.13448 -0.00683 -1.55367 2.60098 0.59991 1.46935 -0.65919 -2.66026 -0.03479 3.09099 -3.05529 0.07049 1.71717 -2.45715 -0.38217 -1.54077 0.56810 2.64308 -0.00141 3.14052 -3.14122 0.00151 -3.03499 0.11433 -0.92069 2.22863 1.09719 -2.03667 3.11824 -1.10636 1.05469 -0.01058 2.04800 -2.07413 -3.12073 0.02779 0.00674 -3.12793 3.11654 -1.13737 0.98696 0.98605 3.01532 -1.14353 -1.05734 0.97194 3.09627 -3.13128 0.01043 0.00299 -3.13848 3.13322 -0.00873 -0.00081 3.14043 -0.00018 -3.14144 3.13501 -0.00626 -0.00291 3.14103 3.13857 -0.00067 -3.13979 0.00064 -0.00054 3.13989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.000735 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.021758e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 18 18 19 14 14 11 15 15 8 9 10 17 19 12 20 21 11 13 14 22 23 24 25 16 17 15 26 27 18 28 29 19 30 1.7722 1.3784 1.3832 1.434 1.3844 1.2196 1.463 1.3479 1.4583 1.3442 1.3141 1.5169 1.0916 1.0921 1.5079 1.3658 1.5162 1.0917 1.0913 1.0928 1.093 1.3992 1.391 1.4372 1.0778 1.0903 1.3866 1.0851 1.0839 1.3941 1.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 9 17 6 6 6 12 12 20 6 6 11 6 6 6 14 14 22 4 4 4 9 9 24 8 8 16 9 9 15 2 2 2 3 3 10 4 4 5 12 12 18 7 7 12 16 16 19 1 1 7 4 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 15 9 10 10 19 12 20 21 20 21 21 11 13 13 14 22 23 22 23 23 9 24 25 24 25 25 16 17 17 15 26 26 3 10 27 10 27 27 5 13 13 18 28 28 12 29 29 19 30 30 7 18 18 109.1295 121.8088 117.8339 120.007 117.4547 114.3234 107.9185 109.3792 109.4025 109.6575 105.8012 121.9229 129.8668 108.2054 111.5372 110.6149 109.5751 108.4805 108.5967 107.9423 104.7533 108.7621 109.1679 112.4501 112.0583 109.4698 119.6857 122.8424 117.4705 108.6083 128.8116 122.5789 106.4242 108.9011 108.5371 109.992 107.6698 114.9699 119.6432 109.2997 131.0571 119.8896 120.295 119.8153 123.3675 115.5466 121.0859 116.9134 121.7668 121.3196 116.4463 118.6498 124.9039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 9 9 9 10 10 10 8 8 10 10 8 8 8 9 9 9 19 19 17 17 6 6 20 20 21 21 6 6 6 13 13 13 6 6 11 11 6 6 6 22 22 22 23 23 23 8 8 17 17 8 8 16 16 9 9 26 26 12 12 28 28 16 16 30 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 11 11 11 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 17 17 19 19 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 9 24 25 5 13 12 20 21 12 20 21 11 13 11 13 14 22 23 14 22 23 12 29 1 18 16 17 16 17 16 17 4 24 25 4 24 25 15 26 15 26 2 3 27 2 3 27 2 3 27 18 28 18 28 7 29 7 29 4 5 4 5 19 30 19 30 1 7 1 0.5984 -119.8334 120.7764 179.5915 -0.3912 -89.013 149.0287 34.3766 84.1882 -37.7702 -152.4222 -1.9971 177.0968 -175.0535 4.0403 98.3982 -140.7681 -21.8809 -88.2732 32.5605 151.4477 -0.0799 179.9379 -179.9787 0.081 -173.8831 6.5583 -52.7411 127.7003 62.8773 -116.6813 178.6615 -63.3893 60.4287 -0.6064 117.3428 -118.8392 -178.804 1.593 0.3864 -179.2166 178.568 -65.1625 56.5537 56.4953 172.7648 -65.519 -60.5797 55.6898 177.406 -179.4129 0.593 0.1692 -179.825 179.5246 -0.4941 -0.0432 179.938 -0.0107 -179.9907 179.6222 -0.3579 -0.1684 179.9639 179.8257 -0.042 -179.8966 0.0424 -0.0283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0321129492 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 0 277.59040639999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;6;7;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7565,-2.4243,.8928;-2.0109,4.1068,1.1019;-1.2788,3.7295,-.9235;-2.8647,-2.0319,-.78;-4.5704,-1.9486,.6495;-.91,.9287,-.2429;2.4526,-1.2334,1.0943;.2283,.8639,-1.1353;-1.832,-.0445,-.2214;-1.0063,2.0278,.6921;-1.7504,-1.2379,-1.1299;1.3806,.0333,-.6286;-2.9391,-.181,.5519;-1.8781,3.1413,.1522;-3.5758,-1.4244,.2079;2.4613,-.2233,-1.47;1.4342,-.4995,.6488;3.5224,-.9824,-1.0208;3.4492,-1.4595,.2805;.5757,1.8803,-1.3219;-.0881,.488,-2.1106;-1.4219,1.6781,1.639;-.0072,2.4132,.9062;-1.8154,-.9563,-2.1843;-.8306,-1.8097,-.982;-3.3243,.4883,1.305;-2.8719,2.8101,-.1526;2.4706,.1674,-2.481;.6292,-.3439,1.3579;4.3695,-1.1989,-1.6563; 0.000000 9.407290 0.000000 8.808659 2.186397 0.000000 7.812507 6.477208 5.977364 0.000000 9.342233 6.589667 6.749025 2.227107 0.000000 6.681400 3.622245 2.905750 3.588167 4.740727 0.000000 2.601269 6.959992 6.528811 5.694298 7.073397 4.215440 0.000000 5.952312 4.531586 3.244637 4.251852 5.841488 1.447794 3.783858 0.000000 7.093151 4.360822 3.878399 2.308285 3.447177 1.340843 4.637085 2.430021 0.000000 7.284983 2.345101 2.362146 4.701303 5.340148 1.446152 4.770895 2.493561 2.410587 0.000000 6.916533 5.797830 4.993988 1.412268 3.409392 2.487480 4.755279 2.886646 1.502061 3.812920 0.000000 4.444242 5.575902 4.563012 4.723377 6.401250 2.489411 2.392171 1.508107 3.239203 3.379265 3.416158 0.000000 8.023112 4.421480 4.497200 2.281476 2.407330 2.445487 5.520174 3.737660 1.357258 2.938442 2.314779 4.483164 0.000000 8.691560 1.360766 1.364572 5.348339 5.779560 2.447264 6.227501 3.358751 3.208042 1.513794 4.564864 4.570446 3.510470 0.000000 8.419950 5.817440 5.754867 1.360349 1.207959 3.584284 6.096225 4.637998 2.264761 4.330696 2.270764 5.233541 1.438670 4.871482 0.000000 3.961715 6.735339 5.469110 5.666914 7.544185 3.768068 2.756131 2.506079 4.474749 4.665381 4.345548 1.393436 5.766606 5.725619 6.380005 0.000000 3.847343 5.769949 5.264670 4.782300 6.177002 2.886171 1.332034 2.548746 3.410599 3.513556 3.721650 1.385173 4.385910 4.947122 5.113663 2.370809 0.000000 2.695199 7.811756 6.727752 6.477245 8.319717 4.889104 2.383567 3.777981 5.494372 5.701235 5.280110 2.402666 6.698215 6.895426 7.217280 1.379825 2.716916 0.000000 1.736356 7.840352 7.122391 6.427851 8.042973 4.997932 1.306367 4.216219 5.490397 5.672880 5.391987 2.708112 6.520555 7.040192 7.025391 2.359694 2.262168 1.387929 0.000000 6.396377 4.185945 2.648991 5.237862 6.710382 2.068041 4.365349 1.090247 3.273051 2.565155 3.894977 2.130722 4.484771 3.127951 5.522300 2.828886 3.206908 4.119332 4.688141 0.000000 6.400986 5.206969 3.651538 3.978707 5.800579 2.087601 4.437411 1.092089 2.625616 3.326974 2.589208 2.135442 3.957802 3.919723 4.603982 2.723236 3.302618 4.047924 4.692815 1.732378 0.000000 7.453792 2.556215 3.285547 4.658011 4.903560 2.089246 4.877043 3.329023 2.568370 1.091690 4.034544 3.962506 2.634353 2.135396 4.038888 5.325430 3.725533 6.212807 5.951250 3.577397 4.153861 0.000000 6.789215 2.630943 2.587973 5.546855 6.317779 2.083024 4.402658 2.573590 3.262181 1.092039 4.529358 3.153649 3.930833 2.144635 5.286754 4.323239 3.259963 5.263182 5.228304 2.363890 3.579654 1.754658 0.000000 7.403586 6.039211 4.881964 2.056777 4.075056 2.853465 5.389086 2.930837 2.164414 4.222918 1.093366 3.689610 3.057855 4.717366 3.006829 4.397436 4.335319 5.463142 5.834677 3.808797 2.252722 4.659643 4.916723 0.000000 5.925184 6.382814 5.557528 2.056212 4.082632 2.837489 3.927154 2.879647 2.167257 4.190412 1.093094 2.900048 3.074238 5.186146 3.016686 3.686629 3.083036 4.431034 4.475747 3.963433 2.665417 4.402661 4.698457 1.773064 0.000000 8.599520 3.854896 4.433459 3.302988 2.814392 2.901542 6.031683 4.326270 2.200169 2.849437 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0.1406281 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= 508 508 508 508 508 MxSgAt= 30 MxSgA2= 30. 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= 492 RedAO= T EigKep= 1.37D-06 NBF= 492 NBsUse= 492 1.00D-06 EigRej= -1.00D+00 NBFU= 492 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= 507 507 507 507 507 MxSgAt= 30 MxSgA2= 30. 1 1.22789509e+00 -3.22567185e+00 2.25719686e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011465093 -0.008520280 0.005564344 -0.001499668 0.009184049 0.009076122 0.005460553 0.004903593 -0.010544913 -0.001541637 -0.015086853 -0.009529760 -0.017025525 -0.008918415 0.007116982 -0.001588320 0.000896015 -0.000614155 -0.000595395 -0.004107957 0.011034516 0.003659916 0.002040042 -0.006165879 0.000610948 -0.001249194 -0.001849785 0.003941151 0.000935635 0.006674667 0.010587778 0.004277318 -0.005053839 0.000472339 0.000571222 -0.001331522 -0.005214828 0.001450174 0.005347006 -0.004891468 -0.012239616 0.001871749 0.006794680 0.014058483 0.004462025 -0.000253992 0.002092747 -0.005062711 -0.008374637 0.003622404 0.002704181 0.003627012 -0.000169414 -0.004651572 -0.001031878 0.003181323 -0.005703081 -0.000172787 0.001355738 0.000302333 -0.000405037 -0.000546588 -0.000371676 -0.001134760 0.001119408 0.000184566 -0.000565943 0.001695025 -0.001110417 -0.001218430 -0.000150146 -0.000543280 -0.000201719 -0.000581254 0.000739614 -0.000105179 -0.000953607 -0.000531254 -0.000560108 0.000471828 -0.000495396 -0.000003273 0.000414539 -0.000999089 -0.000989893 0.000638782 -0.000517620 0.000755006 -0.000385004 -0.000002156 0.017025525 0.005215980 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1384.07871286127 -1384.07884130040 -0.000128439126 -1384.07884199480 -0.000000694405 -1384.07884241317 -0.000000418364 -1384.07884247829 -0.000000065120 -1384.07884248709 -0.000000008805 -1384.07884248755 -0.000000000457 -1384.07884248781 -0.000000000256 -1384.07884248759 0.000000000211 -1384.07884248757 0.000000000024 -1384.07884249 10 1.379477177412e+03 -6.302752937612e+03 2.015497451812e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246192785 LenY= 4245931153 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) PT69895.700S Thu Nov 2 12:56:33 2023 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.419236 -0.161263 -0.154140 -0.201816 -0.496277 0.486776 -0.001751 -1.576883 -0.094773 -0.317529 -0.387553 1.577738 -0.008767 0.029123 0.141437 -0.557555 -0.367541 -0.070887 -0.556125 0.239580 0.219642 0.225106 0.241338 0.224992 0.226891 0.165533 0.227400 0.171568 0.170439 0.186061 -0.00000 -101.56056 -24.70078 -24.69905 -19.16824 -19.10802 -14.37518 -14.33592 -10.34348 -10.30040 -10.27749 -10.25161 -10.24504 -10.23040 -10.23025 -10.22478 -10.20746 -10.20621 -10.20230 -10.17271 -9.47531 -7.23967 -7.23036 -7.22979 -1.26478 -1.20910 -1.10694 -1.02598 -0.99355 -0.98152 -0.86579 -0.83848 -0.81902 -0.79499 -0.76549 -0.73513 -0.71273 -0.67272 -0.65818 -0.62847 -0.59423 -0.58191 -0.56408 -0.56160 -0.54462 -0.53722 -0.52548 -0.51101 -0.50370 -0.49292 -0.48146 -0.46815 -0.45601 -0.45008 -0.44249 -0.44044 -0.43319 -0.42462 -0.42221 -0.42002 -0.41357 -0.41188 -0.40081 -0.39074 -0.37775 -0.37253 -0.34607 -0.34393 -0.32781 -0.30684 -0.30484 -0.29173 -0.28956 -0.26629 -0.23681 -0.05329 -0.03577 -0.03217 -0.00077 0.00632 0.01024 0.01658 0.01926 0.02731 0.03227 0.03635 0.04018 0.04556 0.05330 0.05450 0.05679 0.06323 0.06556 0.07157 0.07475 0.07922 0.08382 0.08799 0.08989 0.09347 0.09704 0.10024 0.10839 0.11113 0.11665 0.12061 0.12410 0.12832 0.13096 0.13397 0.13487 0.13894 0.14107 0.14635 0.14892 0.15229 0.15600 0.16006 0.16076 0.16684 0.16894 0.17706 0.18266 0.18581 0.18689 0.19225 0.19694 0.20110 0.20202 0.20937 0.21094 0.21408 0.21768 0.22033 0.22719 0.22928 0.23106 0.23525 0.23834 0.23970 0.24487 0.25157 0.25382 0.25799 0.26192 0.26449 0.26918 0.27275 0.27471 0.27917 0.28319 0.28832 0.29067 0.29617 0.29861 0.30228 0.30729 0.31033 0.31139 0.32068 0.32298 0.33008 0.33333 0.33725 0.34009 0.34620 0.34754 0.35584 0.35942 0.36946 0.37144 0.37565 0.38349 0.38617 0.38771 0.39706 0.40104 0.40631 0.42397 0.43881 0.44126 0.44555 0.45341 0.46120 0.46784 0.46909 0.48466 0.49311 0.49613 0.50387 0.51481 0.52417 0.52779 0.54114 0.54657 0.55838 0.56663 0.58202 0.58723 0.59143 0.60222 0.61568 0.61956 0.62450 0.62790 0.64089 0.64296 0.64953 0.65778 0.66680 0.67416 0.67637 0.68312 0.69191 0.69553 0.70375 0.70726 0.71534 0.71989 0.72158 0.73146 0.74592 0.75372 0.75976 0.77094 0.77332 0.78826 0.80001 0.81108 0.81872 0.82505 0.83736 0.84524 0.84900 0.86361 0.86752 0.87251 0.88027 0.89853 0.90127 0.90949 0.92393 0.93603 0.94045 0.94253 0.94884 0.95888 0.97516 0.97997 0.98831 0.99356 1.01285 1.02496 1.03465 1.03964 1.06023 1.06387 1.07685 1.09903 1.11756 1.12670 1.13863 1.15790 1.16123 1.17174 1.17466 1.19199 1.20881 1.21542 1.22185 1.23209 1.24045 1.25012 1.27976 1.30458 1.33295 1.34846 1.35735 1.36209 1.36904 1.37841 1.38295 1.38687 1.40406 1.41260 1.41734 1.43773 1.45699 1.46748 1.48003 1.48460 1.49962 1.52415 1.52949 1.53103 1.54322 1.54793 1.56020 1.57013 1.57702 1.59512 1.60555 1.61177 1.61902 1.62269 1.64060 1.65247 1.66664 1.67864 1.68216 1.69635 1.70693 1.72027 1.72897 1.74314 1.75866 1.76511 1.76801 1.77867 1.78483 1.79114 1.80527 1.82474 1.83593 1.85923 1.86298 1.88622 1.88910 1.89709 1.91613 1.92674 1.93309 1.96266 1.97989 1.98933 2.00708 2.02046 2.02359 2.03589 2.04918 2.06149 2.08336 2.08367 2.09147 2.10957 2.11455 2.14286 2.15170 2.18113 2.20209 2.20824 2.23586 2.24781 2.25426 2.26648 2.29845 2.31717 2.36830 2.37449 2.38635 2.39374 2.41618 2.43444 2.45342 2.47172 2.49980 2.51264 2.52470 2.53068 2.54084 2.55291 2.56808 2.57348 2.59896 2.62493 2.63467 2.66033 2.67213 2.68622 2.70362 2.71241 2.73259 2.73892 2.75275 2.76929 2.79556 2.80157 2.81340 2.81665 2.82980 2.84574 2.87012 2.87883 2.89592 2.90638 2.91269 2.92302 2.92537 2.93751 2.95197 2.96758 2.98079 2.99205 3.00988 3.02440 3.04115 3.06167 3.08991 3.10174 3.12709 3.15306 3.16037 3.18383 3.21768 3.27181 3.29905 3.32226 3.36744 3.40085 3.41199 3.46686 3.48121 3.50795 3.55465 3.63694 3.67033 3.69101 3.69613 3.71726 3.73777 3.76946 3.77198 3.77804 3.79563 3.82330 3.83657 3.85661 3.93057 3.94264 3.94350 3.96562 4.03174 4.04287 4.05719 4.07520 4.09842 4.11928 4.13965 4.26049 4.29688 4.35468 4.40880 4.46523 4.73521 4.88461 4.91809 5.01828 5.05628 5.07546 5.16321 5.21671 5.40553 5.64134 5.85570 6.34236 6.35354 6.38481 6.40689 6.54369 6.70389 9.77638 23.64738 23.67409 23.74617 23.84057 23.87179 23.88993 23.92334 23.94443 23.98157 24.06188 24.12662 24.17940 25.82722 26.04109 26.56543 35.58711 35.65604 49.90178 50.04399 66.76404 66.80307 215.76842 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.424009 -0.171258 -0.163078 -0.217224 -0.493068 0.509399 0.005570 -1.591690 -0.053517 -0.361740 -0.354451 1.639140 -0.038536 0.061927 0.113982 -0.544562 -0.490802 -0.088316 -0.529018 0.236629 0.231639 0.230324 0.244619 0.227890 0.226056 0.167550 0.234686 0.175173 0.179665 0.189003 -0.00000 1.49146576e+00 -3.14758306e+00 2.37000859e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7909 -8.0004 6.0240 10.7082 -153.2177 -156.6880 -111.6040 17.1021 7.9097 4.1105 -12.7145 -16.1848 28.8993 17.1021 7.9097 4.1105 12.3184 -104.2853 23.0296 132.9570 -135.7216 66.7032 -6.2564 -16.7412 22.3725 -20.4548 -6824.0502 -2836.8196 -651.6274 427.7836 70.9923 377.4059 39.6838 27.3216 11.1070 -1937.0557 -1171.1444 -528.4772 60.3170 -72.6867 4.4961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1384.0788425 5.445E-9 5.622E-6 -17.5552905,-3.3865057,20.9417962,-10.9659566,-4.8539259,5.5289638 C01 [X(C12H11Cl1F2N2O2)] 2.4989674 2.3852258 -2.4113378 0.000010654 0.000006958 -0.000004297 -0.000003582 -0.000002377 0.000001981 -0.000004399 0.000001413 0.000002160 0.000005014 -0.000011106 -0.000007370 0.000007615 -0.000009058 -0.000000400 0.000000622 -0.000002151 0.000011747 0.000009519 0.000007388 -0.000003478 -0.000001328 0.000004346 -0.000005785 -0.000003062 0.000000059 0.000004743 0.000001096 -0.000000052 -0.000001951 -0.000005452 0.000000576 0.000001306 -0.000004266 0.000006812 0.000007033 0.000008743 -0.000002448 -0.000000859 -0.000014554 -0.000012810 0.000008285 -0.000002169 -0.000003608 0.000008493 0.000001701 0.000007395 -0.000004701 0.000001818 0.000003629 -0.000007168 0.000001941 0.000007431 -0.000006359 -0.000008031 0.000002065 -0.000009147 -0.000001017 0.000000602 0.000000851 0.000007626 0.000004996 -0.000003287 -0.000007584 -0.000004660 -0.000001175 0.000000953 -0.000005864 0.000003890 -0.000002430 -0.000006511 0.000002329 0.000003114 -0.000003307 -0.000001370 0.000002807 -0.000005898 0.000003649 -0.000004762 -0.000006896 0.000003907 -0.000004338 0.000008360 -0.000002480 0.000000719 0.000002244 0.000001813 0.000003035 0.000012472 -0.000002363 277.59040639999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;6;7;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8694,-2.2508,1.0186;-1.7234,4.1122,1.1544;-1.2026,3.682,-.9516;-3.0626,-2.0358,-.7537;-4.7221,-1.8432,.7573;-.943,.8631,-.3127;2.4066,-1.315,1.0561;.1835,.7478,-1.2391;-1.9081,-.0756,-.2474;-.9199,1.954,.6548;-1.9116,-1.2801,-1.1545;1.3792,.0011,-.679;-2.9908,-.1619,.5807;-1.757,3.1292,.1887;-3.7076,-1.3692,.2739;2.5645,-.0642,-1.4197;1.3566,-.6428,.5538;3.6561,-.7559,-.9171;3.502,-1.3571,.3313;.4874,1.7563,-1.5255;-.1523,.2657,-2.1597;-1.3016,1.6189,1.6211;.1072,2.2936,.7985;-2.0184,-1.0091,-2.2077;-1.0165,-1.8939,-1.0252;-3.3116,.5248,1.3469;-2.7989,2.894,-.0303;2.6336,.4242,-2.3862;.4694,-.6287,1.1763;4.5866,-.8264,-1.464; Gaussian 16 GINC-DEPAZ11 APULGAR Optimization Flupyradifurone CONF4 octanol EM64L-G16RevC.01 84 C1[X(C12H11ClF2N2O2)] 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 0 277.59040639999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;6;7;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8694,-2.2508,1.0186;-1.7234,4.1122,1.1544;-1.2026,3.682,-.9516;-3.0626,-2.0358,-.7537;-4.7221,-1.8432,.7573;-.943,.8631,-.3127;2.4066,-1.315,1.0561;.1835,.7478,-1.2391;-1.9081,-.0756,-.2474;-.9199,1.954,.6548;-1.9116,-1.2801,-1.1545;1.3792,.0011,-.679;-2.9908,-.1619,.5807;-1.757,3.1292,.1887;-3.7076,-1.3692,.2739;2.5645,-.0642,-1.4197;1.3566,-.6428,.5538;3.6561,-.7559,-.9171;3.502,-1.3571,.3313;.4874,1.7563,-1.5255;-.1523,.2657,-2.1597;-1.3016,1.6189,1.6211;.1072,2.2936,.7985;-2.0184,-1.0091,-2.2077;-1.0165,-1.8939,-1.0252;-3.3116,.5248,1.3469;-2.7989,2.894,-.0303;2.6336,.4242,-2.3862;.4694,-.6287,1.1763;4.5866,-.8264,-1.464; Optimization Flupyradifurone CONF4 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 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/G4/Flupyradifurone/gaussian/octanol/CONF4/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 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 18 18 19 14 14 11 15 15 8 9 10 17 19 12 20 21 11 13 14 22 23 24 25 16 17 15 26 27 18 28 29 19 30 1.7722 1.3784 1.3832 1.434 1.3844 1.2196 1.463 1.3479 1.4583 1.3442 1.3141 1.5169 1.0916 1.0921 1.5079 1.3658 1.5162 1.0917 1.0913 1.0928 1.093 1.3992 1.391 1.4372 1.0778 1.0903 1.3866 1.0851 1.0839 1.3941 1.0816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 8 8 9 17 6 6 6 12 12 20 6 6 11 6 6 6 14 14 22 4 4 4 9 9 24 8 8 16 9 9 15 2 2 2 3 3 10 4 4 5 12 12 18 7 7 12 16 16 19 1 1 7 4 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 15 9 10 10 19 12 20 21 20 21 21 11 13 13 14 22 23 22 23 23 9 24 25 24 25 25 16 17 17 15 26 26 3 10 27 10 27 27 5 13 13 18 28 28 12 29 29 19 30 30 7 18 18 109.1295 121.8088 117.8339 120.007 117.4547 114.3234 107.9185 109.3792 109.4025 109.6575 105.8012 121.9229 129.8668 108.2054 111.5372 110.6149 109.5751 108.4805 108.5967 107.9423 104.7533 108.7621 109.1679 112.4501 112.0583 109.4698 119.6857 122.8424 117.4705 108.6083 128.8116 122.5789 106.4242 108.9011 108.5371 109.992 107.6698 114.9699 119.6432 109.2997 131.0571 119.8896 120.295 119.8153 123.3675 115.5466 121.0859 116.9134 121.7668 121.3196 116.4463 118.6498 124.9039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 11 11 9 9 9 10 10 10 8 8 10 10 8 8 8 9 9 9 19 19 17 17 6 6 20 20 21 21 6 6 6 13 13 13 6 6 11 11 6 6 6 22 22 22 23 23 23 8 8 17 17 8 8 16 16 9 9 26 26 12 12 28 28 16 16 30 30 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 11 11 11 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 17 17 19 19 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 9 24 25 5 13 12 20 21 12 20 21 11 13 11 13 14 22 23 14 22 23 12 29 1 18 16 17 16 17 16 17 4 24 25 4 24 25 15 26 15 26 2 3 27 2 3 27 2 3 27 18 28 18 28 7 29 7 29 4 5 4 5 19 30 19 30 1 7 1 7 0.5984 -119.8334 120.7764 179.5915 -0.3912 -89.013 149.0287 34.3766 84.1882 -37.7702 -152.4222 -1.9971 177.0968 -175.0535 4.0403 98.3982 -140.7681 -21.8809 -88.2732 32.5605 151.4477 -0.0799 179.9379 -179.9787 0.081 -173.8831 6.5583 -52.7411 127.7003 62.8773 -116.6813 178.6615 -63.3893 60.4287 -0.6064 117.3428 -118.8392 -178.804 1.593 0.3864 -179.2166 178.568 -65.1625 56.5537 56.4953 172.7648 -65.519 -60.5797 55.6898 177.406 -179.4129 0.593 0.1692 -179.825 179.5246 -0.4941 -0.0432 179.938 -0.0107 -179.9907 179.6222 -0.3579 -0.1684 179.9639 179.8257 -0.042 -179.8966 0.0424 -0.0283 179.9107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00295 0.00392 0.00607 0.00777 0.00944 0.01188 0.01481 0.01588 0.01666 0.01905 0.02261 0.02402 0.02471 0.02686 0.02895 0.03535 0.04219 0.04282 0.04689 0.05079 0.05563 0.05715 0.05804 0.05842 0.06698 0.08223 0.09213 0.09259 0.09839 0.10172 0.10387 0.11206 0.12007 0.12776 0.13208 0.14184 0.14883 0.15014 0.16969 0.17377 0.18866 0.19274 0.19671 0.20928 0.21039 0.21194 0.21786 0.23979 0.24427 0.24554 0.24739 0.26096 0.26366 0.28602 0.29264 0.30116 0.30891 0.31898 0.32068 0.33253 0.33362 0.33589 0.33908 0.34106 0.34220 0.34404 0.34970 0.35557 0.36113 0.36309 0.36429 0.37373 0.37744 0.40249 0.41922 0.43189 0.43686 0.46896 0.47899 0.50748 0.55458 0.58032 0.77605 Angle between quadratic step and forces= 79.37 degrees. 1 2 0.00036995 0.00000009 0.00000006 0.00000001 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 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 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 3.34906 2.60489 2.61387 2.70995 2.61608 2.30471 2.76471 2.54724 2.75581 2.54016 2.48335 2.86653 2.06273 2.06374 2.84947 2.58090 2.86526 2.06297 2.06217 2.06506 2.06549 2.64412 2.62858 2.71586 2.03676 2.06038 2.62037 2.05063 2.04828 2.63456 2.04397 1.90467 2.12596 2.05659 2.09452 2.04997 1.99532 1.88353 1.90903 1.90943 1.91388 1.84658 2.12796 2.26660 1.88854 1.94669 1.93059 1.91245 1.89334 1.89537 1.88395 1.82829 1.89826 1.90534 1.96262 1.95579 1.91061 2.08891 2.14400 2.05025 1.89557 2.24819 2.13941 1.85745 1.90068 1.89433 1.91972 1.87919 2.00660 2.08817 1.90764 2.28738 2.09247 2.09954 2.09117 2.15317 2.01667 2.11335 2.04052 2.12523 2.11743 2.03237 2.07083 2.17998 0.01044 -2.09149 2.10795 3.13446 -0.00683 -1.55357 2.60104 0.59999 1.46936 -0.65921 -2.66027 -0.03486 3.09092 -3.05526 0.07052 1.71737 -2.45687 -0.38189 -1.54066 0.56829 2.64326 -0.00139 3.14051 -3.14122 0.00141 -3.03483 0.11446 -0.92051 2.22879 1.09742 -2.03647 3.11823 -1.10635 1.05468 -0.01058 2.04802 -2.07413 -3.12072 0.02780 0.00674 -3.12792 3.11660 -1.13730 0.98705 0.98603 3.01531 -1.14352 -1.05732 0.97197 3.09632 -3.13135 0.01035 0.00295 -3.13854 3.13330 -0.00862 -0.00075 3.14051 -0.00019 -3.14143 3.13500 -0.00625 -0.00294 3.14096 3.13855 -0.00073 -3.13979 0.00074 -0.00049 3.14003 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -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 0.00004 -0.00001 -0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00010 -0.00002 -0.00003 0.00000 -0.00003 -0.00000 0.00008 -0.00002 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00007 -0.00003 0.00002 -0.00004 0.00012 0.00001 0.00001 -0.00003 -0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00015 -0.00010 -0.00013 0.00032 0.00037 0.00034 0.00028 0.00024 -0.00021 -0.00024 -0.00066 -0.00078 -0.00077 -0.00019 -0.00031 -0.00030 -0.00002 0.00001 0.00001 0.00010 -0.00040 -0.00041 -0.00044 -0.00045 -0.00048 -0.00048 -0.00004 -0.00006 -0.00004 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00017 0.00016 0.00014 0.00028 0.00027 0.00024 0.00022 0.00022 0.00019 0.00004 0.00004 0.00005 0.00005 -0.00005 -0.00008 -0.00006 -0.00009 -0.00000 0.00000 -0.00001 -0.00000 0.00003 0.00008 0.00003 0.00008 -0.00002 -0.00011 -0.00007 -0.00016 0.00004 -0.00001 0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00010 -0.00003 -0.00003 0.00000 -0.00003 -0.00000 0.00008 -0.00002 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00007 -0.00003 0.00002 -0.00004 0.00012 0.00001 0.00001 -0.00003 -0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00015 -0.00010 -0.00013 0.00032 0.00037 0.00034 0.00028 0.00024 -0.00021 -0.00024 -0.00066 -0.00078 -0.00077 -0.00019 -0.00031 -0.00030 -0.00002 0.00001 0.00001 0.00010 -0.00040 -0.00041 -0.00044 -0.00045 -0.00048 -0.00048 -0.00004 -0.00006 -0.00004 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00017 0.00016 0.00014 0.00028 0.00027 0.00024 0.00022 0.00022 0.00019 0.00004 0.00004 0.00005 0.00005 -0.00005 -0.00008 -0.00006 -0.00009 -0.00000 0.00000 -0.00001 -0.00000 0.00003 0.00008 0.00003 0.00008 -0.00002 -0.00011 -0.00007 -0.00016 3.34910 2.60488 2.61390 2.70995 2.61611 2.30471 2.76472 2.54723 2.75579 2.54017 2.48333 2.86650 2.06273 2.06374 2.84947 2.58090 2.86525 2.06297 2.06218 2.06506 2.06550 2.64413 2.62857 2.71585 2.03676 2.06039 2.62036 2.05063 2.04829 2.63457 2.04397 1.90466 2.12606 2.05656 2.09449 2.04997 1.99529 1.88353 1.90911 1.90941 1.91386 1.84657 2.12801 2.26656 1.88853 1.94662 1.93057 1.91246 1.89330 1.89549 1.88396 1.82830 1.89822 1.90534 1.96266 1.95579 1.91060 2.08887 2.14403 2.05027 1.89558 2.24819 2.13939 1.85743 1.90072 1.89436 1.91972 1.87920 2.00656 2.08816 1.90764 2.28739 2.09246 2.09952 2.09120 2.15315 2.01668 2.11336 2.04051 2.12526 2.11741 2.03237 2.07081 2.18000 0.01046 -2.09150 2.10796 3.13445 -0.00683 -1.55372 2.60094 0.59985 1.46968 -0.65884 -2.65993 -0.03458 3.09116 -3.05547 0.07027 1.71671 -2.45764 -0.38267 -1.54085 0.56798 2.64296 -0.00141 3.14052 -3.14121 0.00152 -3.03523 0.11406 -0.92095 2.22834 1.09694 -2.03696 3.11819 -1.10641 1.05464 -0.01059 2.04799 -2.07415 -3.12068 0.02785 0.00675 -3.12791 3.11677 -1.13714 0.98719 0.98631 3.01558 -1.14328 -1.05709 0.97219 3.09651 -3.13130 0.01039 0.00300 -3.13849 3.13325 -0.00870 -0.00081 3.14043 -0.00019 -3.14143 3.13499 -0.00625 -0.00291 3.14104 3.13858 -0.00066 -3.13981 0.00063 -0.00056 3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001559 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.368061e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 18 18 19 14 14 11 15 15 8 9 10 17 19 12 20 21 11 13 14 22 23 24 25 16 17 15 26 27 18 28 29 19 30 1.7722 1.3784 1.3832 1.434 1.3844 1.2196 1.463 1.3479 1.4583 1.3442 1.3141 1.5169 1.0916 1.0921 1.5079 1.3658 1.5162 1.0917 1.0913 1.0928 1.093 1.3992 1.391 1.4372 1.0778 1.0903 1.3866 1.0851 1.0839 1.3941 1.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 9 17 6 6 6 12 12 20 6 6 11 6 6 6 14 14 22 4 4 4 9 9 24 8 8 16 9 9 15 2 2 2 3 3 10 4 4 5 12 12 18 7 7 12 16 16 19 1 1 7 4 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 15 9 10 10 19 12 20 21 20 21 21 11 13 13 14 22 23 22 23 23 9 24 25 24 25 25 16 17 17 15 26 26 3 10 27 10 27 27 5 13 13 18 28 28 12 29 29 19 30 30 7 18 18 109.1295 121.8088 117.8339 120.007 117.4547 114.3234 107.9185 109.3792 109.4025 109.6575 105.8012 121.9229 129.8668 108.2054 111.5372 110.6149 109.5751 108.4805 108.5967 107.9423 104.7533 108.7621 109.1679 112.4501 112.0583 109.4698 119.6857 122.8424 117.4705 108.6083 128.8116 122.5789 106.4242 108.9011 108.5371 109.992 107.6698 114.9699 119.6432 109.2997 131.0571 119.8896 120.295 119.8153 123.3675 115.5466 121.0859 116.9134 121.7668 121.3196 116.4463 118.6498 124.9039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 9 9 9 10 10 10 8 8 10 10 8 8 8 9 9 9 19 19 17 17 6 6 20 20 21 21 6 6 6 13 13 13 6 6 11 11 6 6 6 22 22 22 23 23 23 8 8 17 17 8 8 16 16 9 9 26 26 12 12 28 28 16 16 30 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 11 11 11 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 17 17 19 19 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 9 24 25 5 13 12 20 21 12 20 21 11 13 11 13 14 22 23 14 22 23 12 29 1 18 16 17 16 17 16 17 4 24 25 4 24 25 15 26 15 26 2 3 27 2 3 27 2 3 27 18 28 18 28 7 29 7 29 4 5 4 5 19 30 19 30 1 7 1 0.5984 -119.8334 120.7764 179.5915 -0.3912 -89.013 149.0287 34.3766 84.1882 -37.7702 -152.4222 -1.9971 177.0968 -175.0535 4.0403 98.3982 -140.7681 -21.8809 -88.2732 32.5605 151.4477 -0.0799 179.9379 -179.9787 0.081 -173.8831 6.5583 -52.7411 127.7003 62.8773 -116.6813 178.6615 -63.3893 60.4287 -0.6064 117.3428 -118.8392 -178.804 1.593 0.3864 -179.2166 178.568 -65.1625 56.5537 56.4953 172.7648 -65.519 -60.5797 55.6898 177.406 -179.4129 0.593 0.1692 -179.825 179.5246 -0.4941 -0.0432 179.938 -0.0107 -179.9907 179.6222 -0.3579 -0.1684 179.9639 179.8257 -0.042 -179.8966 0.0424 -0.0283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 511 A 492 A 492 789 511 74 74 1523.7290844164 30 30 30 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 -0.0319933900 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.163593 0.000000 8.714879 2.211693 0.000000 8.130406 6.575156 6.015920 0.000000 9.603683 6.679634 6.770111 2.252565 0.000000 6.727023 3.649431 2.901972 3.618121 4.769775 0.000000 2.634814 6.820710 6.482879 5.805774 7.154491 4.223508 0.000000 6.003916 4.548058 3.257825 4.303570 5.896045 1.463023 3.803396 0.000000 7.229777 4.420072 3.887498 2.330557 3.471630 1.347939 4.674698 2.456883 0.000000 7.164422 2.356514 2.376186 4.742710 5.374556 1.458314 4.681202 2.501893 2.430999 0.000000 7.186563 5.868885 5.016553 1.434044 3.445404 2.498027 4.851295 2.916970 1.507876 3.836193 0.000000 4.487177 5.467017 4.504277 4.887118 6.533749 2.503914 2.408001 1.516900 3.316425 3.298249 3.563277 0.000000 8.144815 4.494872 4.507837 2.301540 2.419786 2.458119 5.539681 3.770298 1.365755 2.961605 2.329331 4.550822 0.000000 8.575671 1.378449 1.383203 5.410126 5.817175 2.459488 6.151364 3.387523 3.237806 1.516231 4.611913 4.513660 3.536519 0.000000 8.654344 5.895632 5.769824 1.384371 1.219601 3.601478 6.164352 4.680984 2.276708 4.354308 2.296544 5.353658 1.437169 4.903799 0.000000 4.004907 6.515697 5.333291 5.999503 7.810086 3.793073 2.778290 2.522107 4.623686 4.529628 4.645822 1.399207 5.905224 5.608902 6.626493 0.000000 3.891233 5.697113 5.245869 4.814451 6.199401 2.882116 1.344195 2.554300 3.409126 3.454841 3.742383 1.390987 4.373979 4.904620 5.123716 2.385001 0.000000 2.730156 7.545141 6.580543 6.841451 8.612764 4.913070 2.401511 3.797909 5.645559 5.545686 5.597363 2.411280 6.839409 6.754166 7.484621 1.386640 2.732053 0.000000 1.772245 7.608950 7.012266 6.688163 8.249442 5.010211 1.314132 4.231975 5.589911 5.533682 5.614327 2.715130 6.606609 6.914074 7.209900 2.369918 2.272145 1.394150 0.000000 6.460027 4.197630 2.625593 5.251451 6.730979 2.077156 4.447651 1.091551 3.275332 2.602585 3.887456 2.143029 4.495905 3.140186 5.532152 2.764018 3.291614 4.089312 4.714800 0.000000 6.453877 5.314861 3.772761 3.967760 5.817112 2.096048 4.403239 1.092087 2.618434 3.370630 2.548497 2.146666 3.968538 4.036060 4.608199 2.835046 3.235009 4.134265 4.710940 1.741648 0.000000 7.308819 2.571499 3.299231 4.700750 4.942841 2.107009 4.762169 3.338459 2.594286 1.091679 4.059552 3.885110 2.665886 2.130746 4.065978 5.198624 3.649693 6.054854 5.796120 3.622264 4.176912 0.000000 6.586273 2.604800 2.589585 5.585699 6.358960 2.093773 4.286751 2.558787 3.281509 1.091256 4.545415 3.009369 3.959065 2.131927 5.314481 4.064230 3.200504 4.983774 5.007101 2.415469 3.595955 1.765385 0.000000 7.706708 6.133409 4.924323 2.063672 4.098410 2.872730 5.507017 2.978735 2.174023 4.263854 1.092784 3.860215 3.072180 4.789173 3.023540 4.745140 4.376157 5.824948 6.086287 3.793596 2.260403 4.698899 4.945999 0.000000 6.240849 6.428362 5.579412 2.068924 4.112357 2.848504 4.047785 2.909263 2.169396 4.199746 1.093012 3.074097 3.078400 5.220430 3.034072 4.040555 3.112857 4.810355 4.748144 3.979370 2.587919 4.407223 4.703538 1.784680 0.000000 8.645309 3.928026 4.438325 3.321331 2.818603 2.911956 6.014021 4.353539 2.207300 2.870895 3.387461 5.136379 1.077809 3.246691 2.212526 6.521473 4.876961 7.437457 7.141368 4.919364 4.727037 2.304852 3.888134 4.081752 4.092057 0.000000 9.293630 2.011098 2.004380 4.989540 5.173034 2.765587 6.781856 3.868039 3.107854 2.209856 4.412925 5.123021 3.122279 1.090308 4.369547 6.280641 5.487960 7.468265 7.609454 3.785403 4.294919 2.568068 3.080978 4.536934 5.204825 2.787982 0.000000 4.873148 6.717199 5.233326 6.415843 8.314362 4.157383 3.863418 2.724620 5.044958 4.920916 5.008043 2.160368 6.385887 5.764069 7.106604 1.085147 3.378285 2.143972 3.363358 2.668607 2.799618 5.742098 4.474360 4.871057 4.533054 7.020846 6.415719 0.000000 4.692109 5.223551 5.089774 4.263778 5.348101 2.537279 2.058720 2.794830 2.825928 2.978706 3.395044 2.160230 3.542009 4.478173 4.337110 3.383363 1.083901 3.814929 3.231301 3.603999 3.509392 2.895861 2.968818 4.217332 2.942000 3.956790 4.954515 4.299315 0.000000 2.876227 8.429818 7.355460 7.776702 9.623906 5.895429 3.367801 4.681455 6.650229 6.522389 6.521364 3.404201 7.876493 7.656317 8.491740 2.161454 3.812910 1.081623 2.163620 4.845368 4.912644 7.082962 5.909198 6.649254 5.720695 8.491727 8.392944 2.495713 4.895082 0.000000 C12H11ClF2N2O2 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 0 277.59040639999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;6;7;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3849,.5474,-.8461;-2.9422,-3.2469,-1.3307;-2.3699,-3.0732,.7985;-2.2152,2.9406,.7712;-3.7992,3.3542,-.776;-1.1687,-.4858,.2658;2.7533,.4878,-.9623;-.0957,-.7783,1.2164;-1.7643,.7224,.2164;-1.4815,-1.4948,-.7395;-1.3934,1.8337,1.1658;1.2962,-.4579,.7054;-2.7318,1.1877,-.6278;-2.6751,-2.336,-.3313;-3.0149,2.5559,-.2913;2.4135,-.8119,1.4696;1.5252,.1905,-.5038;3.6873,-.5102,1.0123;3.7786,.1422,-.2164;-.1531,-1.8379,1.472;-.2788,-.2374,2.1473;-1.7015,-1.025,-1.7001;-.6222,-2.1533,-.8764;-1.6151,1.5848,2.2065;-.3417,2.1171,1.0751;-3.2403,.6687,-1.4239;-3.5854,-1.773,-.1231;2.2879,-1.322,2.4192;.7025,.4903,-1.1426;4.5718,-.7692,1.5784; 0.4139079 0.1786584 0.1406281 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= 492 RedAO= T EigKep= 1.37D-06 NBF= 492 NBsUse= 492 1.00D-06 EigRej= -1.00D+00 NBFU= 492 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= 507 507 507 507 507 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1384.07884248754 -1384.07884248765 -0.000000000114 -1384.07884249 2 1.379477177170e+03 -6.302752935708e+03 2.015497450150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246192785 LenY= 4245931153 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9284 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 820000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.33D-14 1.08D-09 XBig12= 2.09D+02 6.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.33D-14 1.08D-09 XBig12= 3.36D+01 8.78D-01. 90 vectors produced by pass 2 Test12= 3.33D-14 1.08D-09 XBig12= 4.72D-01 8.80D-02. 90 vectors produced by pass 3 Test12= 3.33D-14 1.08D-09 XBig12= 2.77D-03 5.29D-03. 90 vectors produced by pass 4 Test12= 3.33D-14 1.08D-09 XBig12= 7.56D-06 2.16D-04. 89 vectors produced by pass 5 Test12= 3.33D-14 1.08D-09 XBig12= 1.58D-08 1.04D-05. 41 vectors produced by pass 6 Test12= 3.33D-14 1.08D-09 XBig12= 2.33D-11 5.53D-07. 3 vectors produced by pass 7 Test12= 3.33D-14 1.08D-09 XBig12= 3.14D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 583 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.537 -26.517 215.865 15.913 -27.797 205.930 298.913 -28.605 238.758 20.512 -39.596 243.751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43258.200S Thu Nov 2 13:26:47 2023 -101.56056 -24.70078 -24.69905 -19.16824 -19.10802 -14.37518 -14.33592 -10.34348 -10.30040 -10.27749 -10.25161 -10.24504 -10.23040 -10.23025 -10.22478 -10.20746 -10.20621 -10.20230 -10.17271 -9.47531 -7.23967 -7.23036 -7.22979 -1.26478 -1.20910 -1.10694 -1.02598 -0.99355 -0.98152 -0.86579 -0.83848 -0.81902 -0.79499 -0.76549 -0.73513 -0.71273 -0.67272 -0.65818 -0.62847 -0.59423 -0.58191 -0.56408 -0.56160 -0.54462 -0.53722 -0.52548 -0.51101 -0.50370 -0.49292 -0.48146 -0.46815 -0.45601 -0.45008 -0.44249 -0.44044 -0.43319 -0.42462 -0.42221 -0.42002 -0.41357 -0.41188 -0.40081 -0.39074 -0.37775 -0.37253 -0.34607 -0.34393 -0.32781 -0.30684 -0.30484 -0.29173 -0.28956 -0.26629 -0.23681 -0.05329 -0.03577 -0.03217 -0.00077 0.00632 0.01024 0.01658 0.01926 0.02731 0.03227 0.03635 0.04018 0.04556 0.05330 0.05450 0.05679 0.06323 0.06556 0.07157 0.07475 0.07922 0.08382 0.08799 0.08989 0.09347 0.09704 0.10024 0.10839 0.11113 0.11665 0.12061 0.12410 0.12832 0.13096 0.13397 0.13487 0.13894 0.14107 0.14635 0.14892 0.15229 0.15600 0.16006 0.16076 0.16684 0.16894 0.17706 0.18266 0.18581 0.18689 0.19225 0.19694 0.20110 0.20202 0.20937 0.21094 0.21408 0.21768 0.22033 0.22719 0.22928 0.23106 0.23525 0.23834 0.23970 0.24487 0.25157 0.25382 0.25799 0.26192 0.26449 0.26918 0.27275 0.27471 0.27917 0.28319 0.28832 0.29067 0.29617 0.29861 0.30228 0.30729 0.31033 0.31139 0.32068 0.32298 0.33008 0.33333 0.33725 0.34009 0.34620 0.34754 0.35584 0.35942 0.36946 0.37144 0.37565 0.38349 0.38617 0.38771 0.39706 0.40104 0.40631 0.42397 0.43881 0.44126 0.44555 0.45341 0.46120 0.46784 0.46909 0.48466 0.49311 0.49613 0.50387 0.51481 0.52417 0.52779 0.54114 0.54657 0.55838 0.56663 0.58202 0.58723 0.59143 0.60222 0.61568 0.61956 0.62450 0.62790 0.64089 0.64296 0.64953 0.65778 0.66680 0.67416 0.67637 0.68312 0.69191 0.69553 0.70375 0.70726 0.71534 0.71989 0.72158 0.73146 0.74592 0.75372 0.75976 0.77094 0.77332 0.78826 0.80001 0.81108 0.81872 0.82505 0.83736 0.84524 0.84900 0.86361 0.86752 0.87251 0.88027 0.89853 0.90127 0.90949 0.92393 0.93603 0.94045 0.94253 0.94884 0.95888 0.97516 0.97997 0.98831 0.99356 1.01285 1.02496 1.03465 1.03964 1.06023 1.06387 1.07685 1.09903 1.11756 1.12670 1.13863 1.15790 1.16123 1.17174 1.17466 1.19199 1.20881 1.21542 1.22185 1.23209 1.24045 1.25012 1.27976 1.30458 1.33295 1.34846 1.35735 1.36209 1.36904 1.37841 1.38295 1.38687 1.40406 1.41260 1.41734 1.43773 1.45699 1.46748 1.48003 1.48460 1.49962 1.52415 1.52949 1.53103 1.54322 1.54793 1.56020 1.57013 1.57702 1.59512 1.60555 1.61177 1.61902 1.62269 1.64060 1.65247 1.66664 1.67864 1.68216 1.69635 1.70693 1.72027 1.72897 1.74314 1.75866 1.76511 1.76801 1.77867 1.78483 1.79114 1.80527 1.82474 1.83593 1.85923 1.86298 1.88622 1.88910 1.89709 1.91613 1.92674 1.93309 1.96266 1.97989 1.98933 2.00708 2.02046 2.02359 2.03589 2.04918 2.06149 2.08336 2.08367 2.09147 2.10957 2.11455 2.14286 2.15170 2.18113 2.20209 2.20824 2.23586 2.24781 2.25426 2.26648 2.29845 2.31717 2.36830 2.37449 2.38635 2.39374 2.41618 2.43444 2.45342 2.47172 2.49980 2.51264 2.52470 2.53068 2.54084 2.55291 2.56808 2.57348 2.59896 2.62493 2.63467 2.66033 2.67213 2.68622 2.70362 2.71241 2.73259 2.73892 2.75275 2.76929 2.79556 2.80157 2.81340 2.81665 2.82980 2.84574 2.87012 2.87883 2.89592 2.90638 2.91269 2.92302 2.92537 2.93751 2.95197 2.96758 2.98079 2.99205 3.00988 3.02440 3.04115 3.06167 3.08991 3.10174 3.12709 3.15306 3.16037 3.18383 3.21768 3.27181 3.29905 3.32226 3.36744 3.40085 3.41199 3.46686 3.48121 3.50795 3.55465 3.63694 3.67033 3.69101 3.69613 3.71726 3.73777 3.76946 3.77198 3.77804 3.79563 3.82330 3.83657 3.85661 3.93057 3.94264 3.94350 3.96562 4.03174 4.04287 4.05719 4.07520 4.09842 4.11928 4.13965 4.26049 4.29688 4.35468 4.40880 4.46523 4.73521 4.88461 4.91809 5.01828 5.05628 5.07546 5.16321 5.21671 5.40553 5.64134 5.85570 6.34236 6.35354 6.38481 6.40689 6.54369 6.70389 9.77638 23.64738 23.67409 23.74617 23.84057 23.87179 23.88993 23.92334 23.94443 23.98157 24.06188 24.12662 24.17940 25.82722 26.04109 26.56543 35.58711 35.65604 49.90178 50.04399 66.76404 66.80307 215.76842 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.424009 -0.171258 -0.163078 -0.217224 -0.493068 0.509399 0.005571 -1.591690 -0.053517 -0.361740 -0.354451 1.639140 -0.038536 0.061927 0.113982 -0.544562 -0.490802 -0.088316 -0.529018 0.236629 0.231639 0.230324 0.244619 0.227890 0.226056 0.167550 0.234686 0.175173 0.179665 0.189003 -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 Cl F F O O N N C C C C C C C C C C C C 0.424009 -0.171258 -0.163078 -0.217224 -0.493068 0.509399 0.005571 -1.123422 -0.053517 0.113203 0.099496 1.639140 0.129014 0.296613 0.113982 -0.369389 -0.311136 0.100687 -0.529018 -0.00000 1.49146557e+00 -3.14758287e+00 2.37000815e+00 2.80536885e+02 -2.65174835e+01 2.15865271e+02 1.59130669e+01 -2.77967666e+01 2.05929580e+02 -9.8910 -0.0018 -0.0015 -0.0014 7.6471 13.3155 25.4878 36.5347 40.3945 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0864 36.3469 40.3113 46.4581 61.2224 86.8435 101.4356 134.9358 162.0975 221.6398 235.6374 241.4557 289.0585 311.6909 340.8031 351.6507 389.0191 420.0998 423.6458 479.7692 501.5615 516.9307 546.6876 556.5596 624.7072 626.0738 641.7412 678.7063 710.1713 734.0118 743.2066 792.5466 829.3634 840.6538 871.1220 878.6012 914.2854 938.3356 981.9307 999.7129 1011.7003 1016.8755 1025.6029 1040.8696 1055.0756 1101.9091 1109.2396 1111.6190 1167.8388 1174.5532 1191.6853 1222.2646 1243.9890 1267.0316 1288.1003 1298.2158 1325.1867 1345.5910 1353.9008 1368.2602 1381.4188 1389.0016 1420.4351 1431.1294 1459.5010 1480.7906 1489.4876 1492.1510 1506.2356 1601.5917 1618.1963 1624.6230 1723.6229 3057.1814 3068.4367 3072.9180 3103.8420 3104.7632 3118.9869 3133.4327 3176.3619 3183.1322 3215.7923 3253.7402 8.1707 7.1275 5.8099 10.3874 10.2155 5.6423 7.9650 9.1061 6.8447 7.2810 3.3902 3.9311 6.3648 4.8975 7.8434 5.4797 2.7047 9.1593 3.5968 3.0974 2.7878 4.9326 3.7154 3.4737 5.0018 4.6515 7.5485 6.3987 7.0641 2.4039 5.0520 2.2538 5.9403 1.4071 2.8637 6.2812 4.0077 1.3796 2.3744 1.6529 2.4949 2.1373 2.7355 3.6450 6.3961 3.1340 4.5348 3.0946 1.3412 2.2392 2.8304 2.5546 1.0896 1.4581 6.8422 1.3817 1.6181 1.1967 1.8950 1.7911 1.4889 1.2712 1.7784 1.4714 2.2803 1.2105 1.2364 1.8830 1.1948 6.6499 5.9544 5.0044 11.9684 1.0574 1.0601 1.0609 1.1086 1.1053 1.0998 1.0978 1.0915 1.0916 1.0955 1.0976 0.0030 0.0055 0.0056 0.0132 0.0226 0.0251 0.0483 0.0977 0.1060 0.2107 0.1109 0.1350 0.3133 0.2803 0.5367 0.3992 0.2412 0.9524 0.3803 0.4201 0.4132 0.7766 0.6542 0.6340 1.1501 1.0742 1.8316 1.7366 2.0991 0.7631 1.6441 0.8341 2.4074 0.5859 1.2804 2.8568 1.9738 0.7157 1.3488 0.9733 1.5046 1.3022 1.6953 2.3267 4.1950 2.2420 3.2875 2.2530 1.0778 1.8200 2.3682 2.2485 0.9934 1.3791 6.6887 1.3720 1.6742 1.2766 2.0466 1.9756 1.6740 1.4450 2.1141 1.7755 2.8619 1.5639 1.6162 2.4701 1.5971 10.0501 9.1865 7.7823 20.9494 5.8228 5.8810 5.9022 6.2926 6.2776 6.3035 6.3505 6.4884 6.5169 6.6746 6.8463 1.8672 2.7447 8.2277 6.8389 5.9013 1.0214 1.8570 4.0822 2.7954 0.5935 6.2189 5.7561 1.0650 7.2633 7.8606 1.9417 6.2362 22.8110 5.5037 31.6463 16.6450 15.2444 2.8384 6.9793 12.6666 5.2319 4.0922 18.3584 10.8541 4.6985 6.2101 110.3906 41.5331 35.6701 62.2751 82.2250 69.0587 4.8717 78.1424 22.9390 197.6150 57.5512 75.6654 30.6714 239.3983 122.3300 181.0859 110.3737 15.5745 248.1100 10.1887 4.6080 2.6230 55.7267 0.1840 25.2022 10.1695 10.9409 91.6276 13.8061 18.6061 26.7681 155.7753 41.9171 89.4138 26.5815 73.7847 155.2632 32.2381 802.9564 1447.4831 47.6748 803.4755 18.4359 15.9462 13.1062 3.6023 2.0803 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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) 0 1-A -1384.0788425 2.915E-9 5.622E-6 0.2213294 0.2380901 -1383.8407524 -1383.8398082 -1383.9052866 -17.5552904,-3.3865055,20.9417959,-10.9659568,-4.8539251,5.5289632 C01 [X(C12H11Cl1F2N2O2)] 2.4989671 2.3852257 -2.4113374 -0.8571482 0.4355071 -0.3097983 0.5041429 -0.407356 0.2020975 -0.4026321 0.2316442 -0.2725572 -0.3391138 0.0202104 -0.0154197 0.0221511 -1.0301143 -0.4672755 0.0465442 -0.4381047 -0.776845 -0.47964 -0.1016649 0.2851047 -0.0969658 -0.6494672 0.3522852 0.2062244 0.2864988 -0.9587725 -1.0292556 -0.050855 0.4721933 -0.084293 -0.8994155 -0.3660301 0.4785357 -0.3498876 -1.0218629 -2.2070744 -0.77008 0.7058797 -0.9240104 -1.0862176 0.280441 0.6885178 0.2169193 -0.8985116 -1.6845884 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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 0 277.59040639999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;6;7;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8694,-2.2508,1.0186;-1.7234,4.1122,1.1544;-1.2026,3.682,-.9516;-3.0626,-2.0358,-.7537;-4.7221,-1.8432,.7573;-.943,.8631,-.3127;2.4066,-1.315,1.0561;.1835,.7478,-1.2391;-1.9081,-.0756,-.2474;-.9199,1.954,.6548;-1.9116,-1.2801,-1.1545;1.3792,.0011,-.679;-2.9908,-.1619,.5807;-1.757,3.1292,.1887;-3.7076,-1.3692,.2739;2.5645,-.0642,-1.4197;1.3566,-.6428,.5538;3.6561,-.7559,-.9171;3.502,-1.3571,.3313;.4874,1.7563,-1.5255;-.1523,.2657,-2.1597;-1.3016,1.6189,1.6211;.1072,2.2936,.7985;-2.0184,-1.0091,-2.2077;-1.0165,-1.8939,-1.0252;-3.3116,.5248,1.3469;-2.7989,2.894,-.0303;2.6336,.4242,-2.3862;.4694,-.6287,1.1763;4.5866,-.8264,-1.464; oldchk=/home/apulgar/almacen/pesticidas/G4/Flupyradifurone/gaussian/octanol/CON #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 Flupyradifurone CONF4 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 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 511 A 492 A 492 789 511 74 74 1523.7290844164 30 30 30 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 -0.0319933900 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.163593 0.000000 8.714879 2.211693 0.000000 8.130406 6.575156 6.015920 0.000000 9.603683 6.679634 6.770111 2.252565 0.000000 6.727023 3.649431 2.901972 3.618121 4.769775 0.000000 2.634814 6.820710 6.482879 5.805774 7.154491 4.223508 0.000000 6.003916 4.548058 3.257825 4.303570 5.896045 1.463023 3.803396 0.000000 7.229777 4.420072 3.887498 2.330557 3.471630 1.347939 4.674698 2.456883 0.000000 7.164422 2.356514 2.376186 4.742710 5.374556 1.458314 4.681202 2.501893 2.430999 0.000000 7.186563 5.868885 5.016553 1.434044 3.445404 2.498027 4.851295 2.916970 1.507876 3.836193 0.000000 4.487177 5.467017 4.504277 4.887118 6.533749 2.503914 2.408001 1.516900 3.316425 3.298249 3.563277 0.000000 8.144815 4.494872 4.507837 2.301540 2.419786 2.458119 5.539681 3.770298 1.365755 2.961605 2.329331 4.550822 0.000000 8.575671 1.378449 1.383203 5.410126 5.817175 2.459488 6.151364 3.387523 3.237806 1.516231 4.611913 4.513660 3.536519 0.000000 8.654344 5.895632 5.769824 1.384371 1.219601 3.601478 6.164352 4.680984 2.276708 4.354308 2.296544 5.353658 1.437169 4.903799 0.000000 4.004907 6.515697 5.333291 5.999503 7.810086 3.793073 2.778290 2.522107 4.623686 4.529628 4.645822 1.399207 5.905224 5.608902 6.626493 0.000000 3.891233 5.697113 5.245869 4.814451 6.199401 2.882116 1.344195 2.554300 3.409126 3.454841 3.742383 1.390987 4.373979 4.904620 5.123716 2.385001 0.000000 2.730156 7.545141 6.580543 6.841451 8.612764 4.913070 2.401511 3.797909 5.645559 5.545686 5.597363 2.411280 6.839409 6.754166 7.484621 1.386640 2.732053 0.000000 1.772245 7.608950 7.012266 6.688163 8.249442 5.010211 1.314132 4.231975 5.589911 5.533682 5.614327 2.715130 6.606609 6.914074 7.209900 2.369918 2.272145 1.394150 0.000000 6.460027 4.197630 2.625593 5.251451 6.730979 2.077156 4.447651 1.091551 3.275332 2.602585 3.887456 2.143029 4.495905 3.140186 5.532152 2.764018 3.291614 4.089312 4.714800 0.000000 6.453877 5.314861 3.772761 3.967760 5.817112 2.096048 4.403239 1.092087 2.618434 3.370630 2.548497 2.146666 3.968538 4.036060 4.608199 2.835046 3.235009 4.134265 4.710940 1.741648 0.000000 7.308819 2.571499 3.299231 4.700750 4.942841 2.107009 4.762169 3.338459 2.594286 1.091679 4.059552 3.885110 2.665886 2.130746 4.065978 5.198624 3.649693 6.054854 5.796120 3.622264 4.176912 0.000000 6.586273 2.604800 2.589585 5.585699 6.358960 2.093773 4.286751 2.558787 3.281509 1.091256 4.545415 3.009369 3.959065 2.131927 5.314481 4.064230 3.200504 4.983774 5.007101 2.415469 3.595955 1.765385 0.000000 7.706708 6.133409 4.924323 2.063672 4.098410 2.872730 5.507017 2.978735 2.174023 4.263854 1.092784 3.860215 3.072180 4.789173 3.023540 4.745140 4.376157 5.824948 6.086287 3.793596 2.260403 4.698899 4.945999 0.000000 6.240849 6.428362 5.579412 2.068924 4.112357 2.848504 4.047785 2.909263 2.169396 4.199746 1.093012 3.074097 3.078400 5.220430 3.034072 4.040555 3.112857 4.810355 4.748144 3.979370 2.587919 4.407223 4.703538 1.784680 0.000000 8.645309 3.928026 4.438325 3.321331 2.818603 2.911956 6.014021 4.353539 2.207300 2.870895 3.387461 5.136379 1.077809 3.246691 2.212526 6.521473 4.876961 7.437457 7.141368 4.919364 4.727037 2.304852 3.888134 4.081752 4.092057 0.000000 9.293630 2.011098 2.004380 4.989540 5.173034 2.765587 6.781856 3.868039 3.107854 2.209856 4.412925 5.123021 3.122279 1.090308 4.369547 6.280641 5.487960 7.468265 7.609454 3.785403 4.294919 2.568068 3.080978 4.536934 5.204825 2.787982 0.000000 4.873148 6.717199 5.233326 6.415843 8.314362 4.157383 3.863418 2.724620 5.044958 4.920916 5.008043 2.160368 6.385887 5.764069 7.106604 1.085147 3.378285 2.143972 3.363358 2.668607 2.799618 5.742098 4.474360 4.871057 4.533054 7.020846 6.415719 0.000000 4.692109 5.223551 5.089774 4.263778 5.348101 2.537279 2.058720 2.794830 2.825928 2.978706 3.395044 2.160230 3.542009 4.478173 4.337110 3.383363 1.083901 3.814929 3.231301 3.603999 3.509392 2.895861 2.968818 4.217332 2.942000 3.956790 4.954515 4.299315 0.000000 2.876227 8.429818 7.355460 7.776702 9.623906 5.895429 3.367801 4.681455 6.650229 6.522389 6.521364 3.404201 7.876493 7.656317 8.491740 2.161454 3.812910 1.081623 2.163620 4.845368 4.912644 7.082962 5.909198 6.649254 5.720695 8.491727 8.392944 2.495713 4.895082 0.000000 C12H11ClF2N2O2 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 0 277.59040639999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;6;7;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3849,.5474,-.8461;-2.9422,-3.2469,-1.3307;-2.3699,-3.0732,.7985;-2.2152,2.9406,.7712;-3.7992,3.3542,-.776;-1.1687,-.4858,.2658;2.7533,.4878,-.9623;-.0957,-.7783,1.2164;-1.7643,.7224,.2164;-1.4815,-1.4948,-.7395;-1.3934,1.8337,1.1658;1.2962,-.4579,.7054;-2.7318,1.1877,-.6278;-2.6751,-2.336,-.3313;-3.0149,2.5559,-.2913;2.4135,-.8119,1.4696;1.5252,.1905,-.5038;3.6873,-.5102,1.0123;3.7786,.1422,-.2164;-.1531,-1.8379,1.472;-.2788,-.2374,2.1473;-1.7015,-1.025,-1.7001;-.6222,-2.1533,-.8764;-1.6151,1.5848,2.2065;-.3417,2.1171,1.0751;-3.2403,.6687,-1.4239;-3.5854,-1.773,-.1231;2.2879,-1.322,2.4192;.7025,.4903,-1.1426;4.5718,-.7692,1.5784; 0.4139079 0.1786584 0.1406281 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= 492 RedAO= T EigKep= 1.37D-06 NBF= 492 NBsUse= 492 1.00D-06 EigRej= -1.00D+00 NBFU= 492 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= 507 507 507 507 507 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1384.07884248758 -1384.07884249 1 1.379477177099e+03 -6.302752935551e+03 2.015497450065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246192785 LenY= 4245931153 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. PT539.400S Thu Nov 2 13:27:12 2023 -101.56056 -24.70078 -24.69905 -19.16824 -19.10802 -14.37518 -14.33592 -10.34348 -10.30040 -10.27749 -10.25161 -10.24504 -10.23040 -10.23025 -10.22478 -10.20746 -10.20621 -10.20230 -10.17271 -9.47531 -7.23967 -7.23036 -7.22979 -1.26478 -1.20910 -1.10694 -1.02598 -0.99355 -0.98152 -0.86579 -0.83848 -0.81902 -0.79499 -0.76549 -0.73513 -0.71273 -0.67272 -0.65818 -0.62847 -0.59423 -0.58191 -0.56408 -0.56160 -0.54462 -0.53722 -0.52548 -0.51101 -0.50370 -0.49292 -0.48146 -0.46815 -0.45601 -0.45008 -0.44249 -0.44044 -0.43319 -0.42462 -0.42221 -0.42002 -0.41357 -0.41188 -0.40081 -0.39074 -0.37775 -0.37253 -0.34607 -0.34393 -0.32781 -0.30684 -0.30484 -0.29173 -0.28956 -0.26629 -0.23681 -0.05329 -0.03577 -0.03217 -0.00077 0.00632 0.01024 0.01658 0.01926 0.02731 0.03227 0.03635 0.04018 0.04556 0.05330 0.05450 0.05679 0.06323 0.06556 0.07157 0.07475 0.07922 0.08382 0.08799 0.08989 0.09347 0.09704 0.10024 0.10839 0.11113 0.11665 0.12061 0.12410 0.12832 0.13096 0.13397 0.13487 0.13894 0.14107 0.14635 0.14892 0.15229 0.15600 0.16006 0.16076 0.16684 0.16894 0.17706 0.18266 0.18581 0.18689 0.19225 0.19694 0.20110 0.20202 0.20937 0.21094 0.21408 0.21768 0.22033 0.22719 0.22928 0.23106 0.23525 0.23834 0.23970 0.24487 0.25157 0.25382 0.25799 0.26192 0.26449 0.26918 0.27275 0.27471 0.27917 0.28319 0.28832 0.29067 0.29617 0.29861 0.30228 0.30729 0.31033 0.31139 0.32068 0.32298 0.33008 0.33333 0.33725 0.34009 0.34620 0.34754 0.35584 0.35942 0.36946 0.37144 0.37565 0.38349 0.38617 0.38771 0.39706 0.40104 0.40631 0.42397 0.43881 0.44126 0.44555 0.45341 0.46120 0.46784 0.46909 0.48466 0.49311 0.49613 0.50387 0.51481 0.52417 0.52779 0.54114 0.54657 0.55838 0.56663 0.58202 0.58723 0.59143 0.60222 0.61568 0.61956 0.62450 0.62790 0.64089 0.64296 0.64953 0.65778 0.66680 0.67416 0.67637 0.68312 0.69191 0.69553 0.70375 0.70726 0.71534 0.71989 0.72158 0.73146 0.74592 0.75372 0.75976 0.77094 0.77332 0.78826 0.80001 0.81108 0.81872 0.82505 0.83736 0.84524 0.84900 0.86361 0.86752 0.87251 0.88027 0.89853 0.90127 0.90949 0.92393 0.93603 0.94045 0.94253 0.94884 0.95888 0.97516 0.97997 0.98831 0.99356 1.01285 1.02496 1.03465 1.03964 1.06023 1.06387 1.07685 1.09903 1.11756 1.12670 1.13863 1.15790 1.16123 1.17174 1.17466 1.19199 1.20881 1.21542 1.22185 1.23209 1.24045 1.25012 1.27976 1.30458 1.33295 1.34846 1.35735 1.36209 1.36904 1.37841 1.38295 1.38687 1.40406 1.41260 1.41734 1.43773 1.45699 1.46748 1.48003 1.48460 1.49962 1.52415 1.52949 1.53103 1.54322 1.54793 1.56020 1.57013 1.57702 1.59512 1.60555 1.61177 1.61902 1.62269 1.64060 1.65247 1.66664 1.67864 1.68216 1.69635 1.70693 1.72027 1.72897 1.74314 1.75866 1.76511 1.76801 1.77867 1.78483 1.79114 1.80527 1.82474 1.83593 1.85923 1.86298 1.88622 1.88910 1.89709 1.91613 1.92674 1.93309 1.96266 1.97989 1.98933 2.00708 2.02046 2.02359 2.03589 2.04918 2.06149 2.08336 2.08367 2.09147 2.10957 2.11455 2.14286 2.15170 2.18113 2.20209 2.20824 2.23586 2.24781 2.25426 2.26648 2.29845 2.31717 2.36830 2.37449 2.38635 2.39374 2.41618 2.43444 2.45342 2.47172 2.49980 2.51264 2.52470 2.53068 2.54084 2.55291 2.56808 2.57348 2.59896 2.62493 2.63467 2.66033 2.67213 2.68622 2.70362 2.71241 2.73259 2.73892 2.75275 2.76929 2.79556 2.80157 2.81340 2.81665 2.82980 2.84574 2.87012 2.87883 2.89592 2.90638 2.91269 2.92302 2.92537 2.93751 2.95197 2.96758 2.98079 2.99205 3.00988 3.02440 3.04115 3.06167 3.08991 3.10174 3.12709 3.15306 3.16037 3.18383 3.21768 3.27181 3.29905 3.32226 3.36744 3.40085 3.41199 3.46686 3.48121 3.50795 3.55465 3.63694 3.67033 3.69101 3.69613 3.71726 3.73777 3.76946 3.77198 3.77804 3.79563 3.82330 3.83657 3.85661 3.93057 3.94264 3.94350 3.96562 4.03174 4.04287 4.05719 4.07520 4.09842 4.11928 4.13965 4.26049 4.29688 4.35468 4.40880 4.46523 4.73521 4.88461 4.91809 5.01828 5.05628 5.07546 5.16321 5.21671 5.40553 5.64134 5.85570 6.34236 6.35354 6.38481 6.40689 6.54369 6.70389 9.77638 23.64738 23.67409 23.74617 23.84057 23.87179 23.88993 23.92334 23.94443 23.98157 24.06188 24.12662 24.17940 25.82722 26.04109 26.56543 35.58711 35.65604 49.90178 50.04399 66.76404 66.80307 215.76842 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.424009 -0.171258 -0.163078 -0.217224 -0.493068 0.509399 0.005571 -1.591690 -0.053517 -0.361740 -0.354451 1.639140 -0.038536 0.061927 0.113982 -0.544562 -0.490802 -0.088316 -0.529018 0.236629 0.231639 0.230324 0.244619 0.227890 0.226056 0.167550 0.234686 0.175173 0.179665 0.189003 0.00000 3.7909 -8.0004 6.0240 10.7082 -153.2177 -156.6880 -111.6040 17.1021 7.9097 4.1105 -12.7145 -16.1848 28.8993 17.1021 7.9097 4.1105 12.3184 -104.2853 23.0296 132.9570 -135.7216 66.7032 -6.2564 -16.7412 22.3725 -20.4548 -6824.0501 -2836.8196 -651.6274 427.7835 70.9923 377.4058 39.6838 27.3216 11.1070 -1937.0556 -1171.1444 -528.4772 60.3170 -72.6867 4.4961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2023-11-02T00:00:00.000 0 Wavefunction Flupyradifurone CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1384.0788425 RMSD=2.040e-09 Dipole=2.498967,2.3852256,-2.4113373 Quadrupole=-17.5552902,-3.3865056,20.9417958,-10.9659562,-4.8539252,5.528963 PG=C01 [X(C12H11Cl1F2N2O2)] 0 4.8694103295 -2.2508011275 1.0186428962 0 -1.723369087 4.1122371388 1.1544237873 0 -1.2026320531 3.6819572485 -0.9515857436 0 -3.0625607704 -2.0358033268 -0.7536733905 0 -4.7220601237 -1.8432352083 0.7572960374 0 -0.942975381 0.8631138927 -0.3127257351 0 2.4066471816 -1.3150436628 1.0560993025 0 0.1834753124 0.7477716406 -1.2391393837 0 -1.9081386724 -0.0755732907 -0.2474096446 0 -0.9199085928 1.9539995001 0.6548048888 0 -1.9115865345 -1.2801003788 -1.154489582 0 1.379193031 0.0011461429 -0.6789655406 0 -2.9907875827 -0.1619085745 0.5806636356 0 -1.757006162 3.1291611463 0.1887367463 0 -3.7076406357 -1.3691737324 0.2739262682 0 2.5644604382 -0.0642274474 -1.4196728401 0 1.356595521 -0.6427771193 0.5537939934 0 3.6561204953 -0.7559339797 -0.9170878519 0 3.5020213134 -1.3571212502 0.331303345 0 0.4873681328 1.756287304 -1.5255465279 0 -0.1523375537 0.2656682504 -2.1597147902 0 -1.3016188858 1.6188583404 1.6211077681 0 0.1071583418 2.2935893646 0.7985092569 0 -2.0184027122 -1.0090544949 -2.2077235295 0 -1.0164527173 -1.8938615716 -1.0252280903 0 -3.3116434361 0.5247988575 1.3469247496 0 -2.7988619778 2.8939804853 -0.0303462301 0 2.6335958604 0.4242104274 -2.3862090982 0 0.4694259332 -0.628718084 1.1763485545 0 4.5866045203 -0.8263609967 -1.4640311091 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H11ClF2N2O2)] 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 0 277.59040639999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;6;7;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8694,-2.2508,1.0186;-1.7234,4.1122,1.1544;-1.2026,3.682,-.9516;-3.0626,-2.0358,-.7537;-4.7221,-1.8432,.7573;-.943,.8631,-.3127;2.4066,-1.315,1.0561;.1835,.7478,-1.2391;-1.9081,-.0756,-.2474;-.9199,1.954,.6548;-1.9116,-1.2801,-1.1545;1.3792,.0011,-.679;-2.9908,-.1619,.5807;-1.757,3.1292,.1887;-3.7076,-1.3692,.2739;2.5645,-.0642,-1.4197;1.3566,-.6428,.5538;3.6561,-.7559,-.9171;3.502,-1.3571,.3313;.4874,1.7563,-1.5255;-.1523,.2657,-2.1597;-1.3016,1.6189,1.6211;.1072,2.2936,.7985;-2.0184,-1.0091,-2.2077;-1.0165,-1.8939,-1.0252;-3.3116,.5248,1.3469;-2.7989,2.894,-.0303;2.6336,.4242,-2.3862;.4694,-.6287,1.1763;4.5866,-.8264,-1.464; oldchk=/home/apulgar/almacen/pesticidas/G4/Flupyradifurone/gaussian/octanol/CON #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 Flupyradifurone CONF4 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 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 511 A 492 A 492 789 511 74 74 1523.7290844164 30 30 30 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 -0.0319933900 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.163593 0.000000 8.714879 2.211693 0.000000 8.130406 6.575156 6.015920 0.000000 9.603683 6.679634 6.770111 2.252565 0.000000 6.727023 3.649431 2.901972 3.618121 4.769775 0.000000 2.634814 6.820710 6.482879 5.805774 7.154491 4.223508 0.000000 6.003916 4.548058 3.257825 4.303570 5.896045 1.463023 3.803396 0.000000 7.229777 4.420072 3.887498 2.330557 3.471630 1.347939 4.674698 2.456883 0.000000 7.164422 2.356514 2.376186 4.742710 5.374556 1.458314 4.681202 2.501893 2.430999 0.000000 7.186563 5.868885 5.016553 1.434044 3.445404 2.498027 4.851295 2.916970 1.507876 3.836193 0.000000 4.487177 5.467017 4.504277 4.887118 6.533749 2.503914 2.408001 1.516900 3.316425 3.298249 3.563277 0.000000 8.144815 4.494872 4.507837 2.301540 2.419786 2.458119 5.539681 3.770298 1.365755 2.961605 2.329331 4.550822 0.000000 8.575671 1.378449 1.383203 5.410126 5.817175 2.459488 6.151364 3.387523 3.237806 1.516231 4.611913 4.513660 3.536519 0.000000 8.654344 5.895632 5.769824 1.384371 1.219601 3.601478 6.164352 4.680984 2.276708 4.354308 2.296544 5.353658 1.437169 4.903799 0.000000 4.004907 6.515697 5.333291 5.999503 7.810086 3.793073 2.778290 2.522107 4.623686 4.529628 4.645822 1.399207 5.905224 5.608902 6.626493 0.000000 3.891233 5.697113 5.245869 4.814451 6.199401 2.882116 1.344195 2.554300 3.409126 3.454841 3.742383 1.390987 4.373979 4.904620 5.123716 2.385001 0.000000 2.730156 7.545141 6.580543 6.841451 8.612764 4.913070 2.401511 3.797909 5.645559 5.545686 5.597363 2.411280 6.839409 6.754166 7.484621 1.386640 2.732053 0.000000 1.772245 7.608950 7.012266 6.688163 8.249442 5.010211 1.314132 4.231975 5.589911 5.533682 5.614327 2.715130 6.606609 6.914074 7.209900 2.369918 2.272145 1.394150 0.000000 6.460027 4.197630 2.625593 5.251451 6.730979 2.077156 4.447651 1.091551 3.275332 2.602585 3.887456 2.143029 4.495905 3.140186 5.532152 2.764018 3.291614 4.089312 4.714800 0.000000 6.453877 5.314861 3.772761 3.967760 5.817112 2.096048 4.403239 1.092087 2.618434 3.370630 2.548497 2.146666 3.968538 4.036060 4.608199 2.835046 3.235009 4.134265 4.710940 1.741648 0.000000 7.308819 2.571499 3.299231 4.700750 4.942841 2.107009 4.762169 3.338459 2.594286 1.091679 4.059552 3.885110 2.665886 2.130746 4.065978 5.198624 3.649693 6.054854 5.796120 3.622264 4.176912 0.000000 6.586273 2.604800 2.589585 5.585699 6.358960 2.093773 4.286751 2.558787 3.281509 1.091256 4.545415 3.009369 3.959065 2.131927 5.314481 4.064230 3.200504 4.983774 5.007101 2.415469 3.595955 1.765385 0.000000 7.706708 6.133409 4.924323 2.063672 4.098410 2.872730 5.507017 2.978735 2.174023 4.263854 1.092784 3.860215 3.072180 4.789173 3.023540 4.745140 4.376157 5.824948 6.086287 3.793596 2.260403 4.698899 4.945999 0.000000 6.240849 6.428362 5.579412 2.068924 4.112357 2.848504 4.047785 2.909263 2.169396 4.199746 1.093012 3.074097 3.078400 5.220430 3.034072 4.040555 3.112857 4.810355 4.748144 3.979370 2.587919 4.407223 4.703538 1.784680 0.000000 8.645309 3.928026 4.438325 3.321331 2.818603 2.911956 6.014021 4.353539 2.207300 2.870895 3.387461 5.136379 1.077809 3.246691 2.212526 6.521473 4.876961 7.437457 7.141368 4.919364 4.727037 2.304852 3.888134 4.081752 4.092057 0.000000 9.293630 2.011098 2.004380 4.989540 5.173034 2.765587 6.781856 3.868039 3.107854 2.209856 4.412925 5.123021 3.122279 1.090308 4.369547 6.280641 5.487960 7.468265 7.609454 3.785403 4.294919 2.568068 3.080978 4.536934 5.204825 2.787982 0.000000 4.873148 6.717199 5.233326 6.415843 8.314362 4.157383 3.863418 2.724620 5.044958 4.920916 5.008043 2.160368 6.385887 5.764069 7.106604 1.085147 3.378285 2.143972 3.363358 2.668607 2.799618 5.742098 4.474360 4.871057 4.533054 7.020846 6.415719 0.000000 4.692109 5.223551 5.089774 4.263778 5.348101 2.537279 2.058720 2.794830 2.825928 2.978706 3.395044 2.160230 3.542009 4.478173 4.337110 3.383363 1.083901 3.814929 3.231301 3.603999 3.509392 2.895861 2.968818 4.217332 2.942000 3.956790 4.954515 4.299315 0.000000 2.876227 8.429818 7.355460 7.776702 9.623906 5.895429 3.367801 4.681455 6.650229 6.522389 6.521364 3.404201 7.876493 7.656317 8.491740 2.161454 3.812910 1.081623 2.163620 4.845368 4.912644 7.082962 5.909198 6.649254 5.720695 8.491727 8.392944 2.495713 4.895082 0.000000 C12H11ClF2N2O2 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 0 277.59040639999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;6;7;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3849,.5474,-.8461;-2.9422,-3.2469,-1.3307;-2.3699,-3.0732,.7985;-2.2152,2.9406,.7712;-3.7992,3.3542,-.776;-1.1687,-.4858,.2658;2.7533,.4878,-.9623;-.0957,-.7783,1.2164;-1.7643,.7224,.2164;-1.4815,-1.4948,-.7395;-1.3934,1.8337,1.1658;1.2962,-.4579,.7054;-2.7318,1.1877,-.6278;-2.6751,-2.336,-.3313;-3.0149,2.5559,-.2913;2.4135,-.8119,1.4696;1.5252,.1905,-.5038;3.6873,-.5102,1.0123;3.7786,.1422,-.2164;-.1531,-1.8379,1.472;-.2788,-.2374,2.1473;-1.7015,-1.025,-1.7001;-.6222,-2.1533,-.8764;-1.6151,1.5848,2.2065;-.3417,2.1171,1.0751;-3.2403,.6687,-1.4239;-3.5854,-1.773,-.1231;2.2879,-1.322,2.4192;.7025,.4903,-1.1426;4.5718,-.7692,1.5784; 0.4139079 0.1786584 0.1406281 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= 492 RedAO= T EigKep= 1.37D-06 NBF= 492 NBsUse= 492 1.00D-06 EigRej= -1.00D+00 NBFU= 492 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= 507 507 507 507 507 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1384.07884248758 -1384.07884249 1 1.379477177099e+03 -6.302752935551e+03 2.015497450065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246192785 LenY= 4245931153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3590 284.43 0.0038 0.000 74 75 0.70356 -1383.91865126 2 Singlet-A 4.8154 257.48 0.0013 0.000 74 76 0.70198 3 Singlet-A 5.0447 245.77 0.3972 0.000 69 76 0.17871 73 75 0.59093 74 77 0.33309 4 Singlet-A 5.1256 241.89 0.3333 0.000 69 76 -0.12900 73 75 -0.30747 74 77 0.60623 5 Singlet-A 5.2081 238.06 0.0055 0.000 71 75 0.67262 72 75 -0.18662 6 Singlet-A 5.6111 220.96 0.0004 0.000 71 77 0.15734 72 75 0.11147 72 77 0.66151 7 Singlet-A 5.6396 219.85 0.0004 0.000 71 76 0.66918 72 76 -0.18523 8 Singlet-A 5.7034 217.39 0.0106 0.000 74 78 0.63770 74 80 -0.26899 9 Singlet-A 5.7705 214.86 0.0150 0.000 73 76 0.21107 73 77 0.66287 10 Singlet-A 5.8099 213.40 0.1594 0.000 69 75 -0.23891 73 76 0.60661 73 77 -0.22799 PT20375.500S Thu Nov 2 13:41:29 2023 -101.56056 -24.70078 -24.69905 -19.16824 -19.10802 -14.37518 -14.33592 -10.34348 -10.30040 -10.27749 -10.25161 -10.24504 -10.23040 -10.23025 -10.22478 -10.20746 -10.20621 -10.20230 -10.17271 -9.47531 -7.23967 -7.23036 -7.22979 -1.26478 -1.20910 -1.10694 -1.02598 -0.99355 -0.98152 -0.86579 -0.83848 -0.81902 -0.79499 -0.76549 -0.73513 -0.71273 -0.67272 -0.65818 -0.62847 -0.59423 -0.58191 -0.56408 -0.56160 -0.54462 -0.53722 -0.52548 -0.51101 -0.50370 -0.49292 -0.48146 -0.46815 -0.45601 -0.45008 -0.44249 -0.44044 -0.43319 -0.42462 -0.42221 -0.42002 -0.41357 -0.41188 -0.40081 -0.39074 -0.37775 -0.37253 -0.34607 -0.34393 -0.32781 -0.30684 -0.30484 -0.29173 -0.28956 -0.26629 -0.23681 -0.05329 -0.03577 -0.03217 -0.00077 0.00632 0.01024 0.01658 0.01926 0.02731 0.03227 0.03635 0.04018 0.04556 0.05330 0.05450 0.05679 0.06323 0.06556 0.07157 0.07475 0.07922 0.08382 0.08799 0.08989 0.09347 0.09704 0.10024 0.10839 0.11113 0.11665 0.12061 0.12410 0.12832 0.13096 0.13397 0.13487 0.13894 0.14107 0.14635 0.14892 0.15229 0.15600 0.16006 0.16076 0.16684 0.16894 0.17706 0.18266 0.18581 0.18689 0.19225 0.19694 0.20110 0.20202 0.20937 0.21094 0.21408 0.21768 0.22033 0.22719 0.22928 0.23106 0.23525 0.23834 0.23970 0.24487 0.25157 0.25382 0.25799 0.26192 0.26449 0.26918 0.27275 0.27471 0.27917 0.28319 0.28832 0.29067 0.29617 0.29861 0.30228 0.30729 0.31033 0.31139 0.32068 0.32298 0.33008 0.33333 0.33725 0.34009 0.34620 0.34754 0.35584 0.35942 0.36946 0.37144 0.37565 0.38349 0.38617 0.38771 0.39706 0.40104 0.40631 0.42397 0.43881 0.44126 0.44555 0.45341 0.46120 0.46784 0.46909 0.48466 0.49311 0.49613 0.50387 0.51481 0.52417 0.52779 0.54114 0.54657 0.55838 0.56663 0.58202 0.58723 0.59143 0.60222 0.61568 0.61956 0.62450 0.62790 0.64089 0.64296 0.64953 0.65778 0.66680 0.67416 0.67637 0.68312 0.69191 0.69553 0.70375 0.70726 0.71534 0.71989 0.72158 0.73146 0.74592 0.75372 0.75976 0.77094 0.77332 0.78826 0.80001 0.81108 0.81872 0.82505 0.83736 0.84524 0.84900 0.86361 0.86752 0.87251 0.88027 0.89853 0.90127 0.90949 0.92393 0.93603 0.94045 0.94253 0.94884 0.95888 0.97516 0.97997 0.98831 0.99356 1.01285 1.02496 1.03465 1.03964 1.06023 1.06387 1.07685 1.09903 1.11756 1.12670 1.13863 1.15790 1.16123 1.17174 1.17466 1.19199 1.20881 1.21542 1.22185 1.23209 1.24045 1.25012 1.27976 1.30458 1.33295 1.34846 1.35735 1.36209 1.36904 1.37841 1.38295 1.38687 1.40406 1.41260 1.41734 1.43773 1.45699 1.46748 1.48003 1.48460 1.49962 1.52415 1.52949 1.53103 1.54322 1.54793 1.56020 1.57013 1.57702 1.59512 1.60555 1.61177 1.61902 1.62269 1.64060 1.65247 1.66664 1.67864 1.68216 1.69635 1.70693 1.72027 1.72897 1.74314 1.75866 1.76511 1.76801 1.77867 1.78483 1.79114 1.80527 1.82474 1.83593 1.85923 1.86298 1.88622 1.88910 1.89709 1.91613 1.92674 1.93309 1.96266 1.97989 1.98933 2.00708 2.02046 2.02359 2.03589 2.04918 2.06149 2.08336 2.08367 2.09147 2.10957 2.11455 2.14286 2.15170 2.18113 2.20209 2.20824 2.23586 2.24781 2.25426 2.26648 2.29845 2.31717 2.36830 2.37449 2.38635 2.39374 2.41618 2.43444 2.45342 2.47172 2.49980 2.51264 2.52470 2.53068 2.54084 2.55291 2.56808 2.57348 2.59896 2.62493 2.63467 2.66033 2.67213 2.68622 2.70362 2.71241 2.73259 2.73892 2.75275 2.76929 2.79556 2.80157 2.81340 2.81665 2.82980 2.84574 2.87012 2.87883 2.89592 2.90638 2.91269 2.92302 2.92537 2.93751 2.95197 2.96758 2.98079 2.99205 3.00988 3.02440 3.04115 3.06167 3.08991 3.10174 3.12709 3.15306 3.16037 3.18383 3.21768 3.27181 3.29905 3.32226 3.36744 3.40085 3.41199 3.46686 3.48121 3.50795 3.55465 3.63694 3.67033 3.69101 3.69613 3.71726 3.73777 3.76946 3.77198 3.77804 3.79563 3.82330 3.83657 3.85661 3.93057 3.94264 3.94350 3.96562 4.03174 4.04287 4.05719 4.07520 4.09842 4.11928 4.13965 4.26049 4.29688 4.35468 4.40880 4.46523 4.73521 4.88461 4.91809 5.01828 5.05628 5.07546 5.16321 5.21671 5.40553 5.64134 5.85570 6.34236 6.35354 6.38481 6.40689 6.54369 6.70389 9.77638 23.64738 23.67409 23.74617 23.84057 23.87179 23.88993 23.92334 23.94443 23.98157 24.06188 24.12662 24.17940 25.82722 26.04109 26.56543 35.58711 35.65604 49.90178 50.04399 66.76404 66.80307 215.76842 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.424009 -0.171258 -0.163078 -0.217224 -0.493068 0.509399 0.005571 -1.591690 -0.053517 -0.361740 -0.354451 1.639140 -0.038536 0.061927 0.113982 -0.544562 -0.490802 -0.088316 -0.529018 0.236629 0.231639 0.230324 0.244619 0.227890 0.226056 0.167550 0.234686 0.175173 0.179665 0.189003 -0.00000 3.7909 -8.0004 6.0240 10.7082 -153.2177 -156.6880 -111.6040 17.1021 7.9097 4.1105 -12.7145 -16.1848 28.8993 17.1021 7.9097 4.1105 12.3184 -104.2853 23.0296 132.9570 -135.7216 66.7032 -6.2564 -16.7412 22.3725 -20.4548 -6824.0501 -2836.8196 -651.6274 427.7835 70.9923 377.4058 39.6838 27.3216 11.1070 -1937.0556 -1171.1444 -528.4772 60.3170 -72.6867 4.4961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2023-11-02T00:00:00.000 0 Electronic spectrum Flupyradifurone CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1384.0788425 RMSD=2.157e-09 PG=C01 [X(C12H11Cl1F2N2O2)] 0 4.8694103295 -2.2508011275 1.0186428962 0 -1.723369087 4.1122371388 1.1544237873 0 -1.2026320531 3.6819572485 -0.9515857436 0 -3.0625607704 -2.0358033268 -0.7536733905 0 -4.7220601237 -1.8432352083 0.7572960374 0 -0.942975381 0.8631138927 -0.3127257351 0 2.4066471816 -1.3150436628 1.0560993025 0 0.1834753124 0.7477716406 -1.2391393837 0 -1.9081386724 -0.0755732907 -0.2474096446 0 -0.9199085928 1.9539995001 0.6548048888 0 -1.9115865345 -1.2801003788 -1.154489582 0 1.379193031 0.0011461429 -0.6789655406 0 -2.9907875827 -0.1619085745 0.5806636356 0 -1.757006162 3.1291611463 0.1887367463 0 -3.7076406357 -1.3691737324 0.2739262682 0 2.5644604382 -0.0642274474 -1.4196728401 0 1.356595521 -0.6427771193 0.5537939934 0 3.6561204953 -0.7559339797 -0.9170878519 0 3.5020213134 -1.3571212502 0.331303345 0 0.4873681328 1.756287304 -1.5255465279 0 -0.1523375537 0.2656682504 -2.1597147902 0 -1.3016188858 1.6188583404 1.6211077681 0 0.1071583418 2.2935893646 0.7985092569 0 -2.0184027122 -1.0090544949 -2.2077235295 0 -1.0164527173 -1.8938615716 -1.0252280903 0 -3.3116434361 0.5247988575 1.3469247496 0 -2.7988619778 2.8939804853 -0.0303462301 0 2.6335958604 0.4242104274 -2.3862090982 0 0.4694259332 -0.628718084 1.1763485545 0 4.5866045203 -0.8263609967 -1.4640311091 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H11ClF2N2O2)] 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 0 277.59040639999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;6;7;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8694,-2.2508,1.0186;-1.7234,4.1122,1.1544;-1.2026,3.682,-.9516;-3.0626,-2.0358,-.7537;-4.7221,-1.8432,.7573;-.943,.8631,-.3127;2.4066,-1.315,1.0561;.1835,.7478,-1.2391;-1.9081,-.0756,-.2474;-.9199,1.954,.6548;-1.9116,-1.2801,-1.1545;1.3792,.0011,-.679;-2.9908,-.1619,.5807;-1.757,3.1292,.1887;-3.7076,-1.3692,.2739;2.5645,-.0642,-1.4197;1.3566,-.6428,.5538;3.6561,-.7559,-.9171;3.502,-1.3571,.3313;.4874,1.7563,-1.5255;-.1523,.2657,-2.1597;-1.3016,1.6189,1.6211;.1072,2.2936,.7985;-2.0184,-1.0091,-2.2077;-1.0165,-1.8939,-1.0252;-3.3116,.5248,1.3469;-2.7989,2.894,-.0303;2.6336,.4242,-2.3862;.4694,-.6287,1.1763;4.5866,-.8264,-1.464; oldchk=/home/apulgar/almacen/pesticidas/G4/Flupyradifurone/gaussian/octanol/CON #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 Flupyradifurone CONF4 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 35 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 962 A 848 A 848 1240 962 74 74 1523.7290844164 30 30 30 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 -0.0319933900 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.163593 0.000000 8.714879 2.211693 0.000000 8.130406 6.575156 6.015920 0.000000 9.603683 6.679634 6.770111 2.252565 0.000000 6.727023 3.649431 2.901972 3.618121 4.769775 0.000000 2.634814 6.820710 6.482879 5.805774 7.154491 4.223508 0.000000 6.003916 4.548058 3.257825 4.303570 5.896045 1.463023 3.803396 0.000000 7.229777 4.420072 3.887498 2.330557 3.471630 1.347939 4.674698 2.456883 0.000000 7.164422 2.356514 2.376186 4.742710 5.374556 1.458314 4.681202 2.501893 2.430999 0.000000 7.186563 5.868885 5.016553 1.434044 3.445404 2.498027 4.851295 2.916970 1.507876 3.836193 0.000000 4.487177 5.467017 4.504277 4.887118 6.533749 2.503914 2.408001 1.516900 3.316425 3.298249 3.563277 0.000000 8.144815 4.494872 4.507837 2.301540 2.419786 2.458119 5.539681 3.770298 1.365755 2.961605 2.329331 4.550822 0.000000 8.575671 1.378449 1.383203 5.410126 5.817175 2.459488 6.151364 3.387523 3.237806 1.516231 4.611913 4.513660 3.536519 0.000000 8.654344 5.895632 5.769824 1.384371 1.219601 3.601478 6.164352 4.680984 2.276708 4.354308 2.296544 5.353658 1.437169 4.903799 0.000000 4.004907 6.515697 5.333291 5.999503 7.810086 3.793073 2.778290 2.522107 4.623686 4.529628 4.645822 1.399207 5.905224 5.608902 6.626493 0.000000 3.891233 5.697113 5.245869 4.814451 6.199401 2.882116 1.344195 2.554300 3.409126 3.454841 3.742383 1.390987 4.373979 4.904620 5.123716 2.385001 0.000000 2.730156 7.545141 6.580543 6.841451 8.612764 4.913070 2.401511 3.797909 5.645559 5.545686 5.597363 2.411280 6.839409 6.754166 7.484621 1.386640 2.732053 0.000000 1.772245 7.608950 7.012266 6.688163 8.249442 5.010211 1.314132 4.231975 5.589911 5.533682 5.614327 2.715130 6.606609 6.914074 7.209900 2.369918 2.272145 1.394150 0.000000 6.460027 4.197630 2.625593 5.251451 6.730979 2.077156 4.447651 1.091551 3.275332 2.602585 3.887456 2.143029 4.495905 3.140186 5.532152 2.764018 3.291614 4.089312 4.714800 0.000000 6.453877 5.314861 3.772761 3.967760 5.817112 2.096048 4.403239 1.092087 2.618434 3.370630 2.548497 2.146666 3.968538 4.036060 4.608199 2.835046 3.235009 4.134265 4.710940 1.741648 0.000000 7.308819 2.571499 3.299231 4.700750 4.942841 2.107009 4.762169 3.338459 2.594286 1.091679 4.059552 3.885110 2.665886 2.130746 4.065978 5.198624 3.649693 6.054854 5.796120 3.622264 4.176912 0.000000 6.586273 2.604800 2.589585 5.585699 6.358960 2.093773 4.286751 2.558787 3.281509 1.091256 4.545415 3.009369 3.959065 2.131927 5.314481 4.064230 3.200504 4.983774 5.007101 2.415469 3.595955 1.765385 0.000000 7.706708 6.133409 4.924323 2.063672 4.098410 2.872730 5.507017 2.978735 2.174023 4.263854 1.092784 3.860215 3.072180 4.789173 3.023540 4.745140 4.376157 5.824948 6.086287 3.793596 2.260403 4.698899 4.945999 0.000000 6.240849 6.428362 5.579412 2.068924 4.112357 2.848504 4.047785 2.909263 2.169396 4.199746 1.093012 3.074097 3.078400 5.220430 3.034072 4.040555 3.112857 4.810355 4.748144 3.979370 2.587919 4.407223 4.703538 1.784680 0.000000 8.645309 3.928026 4.438325 3.321331 2.818603 2.911956 6.014021 4.353539 2.207300 2.870895 3.387461 5.136379 1.077809 3.246691 2.212526 6.521473 4.876961 7.437457 7.141368 4.919364 4.727037 2.304852 3.888134 4.081752 4.092057 0.000000 9.293630 2.011098 2.004380 4.989540 5.173034 2.765587 6.781856 3.868039 3.107854 2.209856 4.412925 5.123021 3.122279 1.090308 4.369547 6.280641 5.487960 7.468265 7.609454 3.785403 4.294919 2.568068 3.080978 4.536934 5.204825 2.787982 0.000000 4.873148 6.717199 5.233326 6.415843 8.314362 4.157383 3.863418 2.724620 5.044958 4.920916 5.008043 2.160368 6.385887 5.764069 7.106604 1.085147 3.378285 2.143972 3.363358 2.668607 2.799618 5.742098 4.474360 4.871057 4.533054 7.020846 6.415719 0.000000 4.692109 5.223551 5.089774 4.263778 5.348101 2.537279 2.058720 2.794830 2.825928 2.978706 3.395044 2.160230 3.542009 4.478173 4.337110 3.383363 1.083901 3.814929 3.231301 3.603999 3.509392 2.895861 2.968818 4.217332 2.942000 3.956790 4.954515 4.299315 0.000000 2.876227 8.429818 7.355460 7.776702 9.623906 5.895429 3.367801 4.681455 6.650229 6.522389 6.521364 3.404201 7.876493 7.656317 8.491740 2.161454 3.812910 1.081623 2.163620 4.845368 4.912644 7.082962 5.909198 6.649254 5.720695 8.491727 8.392944 2.495713 4.895082 0.000000 C12H11ClF2N2O2 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 0 277.59040639999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;6;7;4;5;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3849,.5474,-.8461;-2.9422,-3.2469,-1.3307;-2.3699,-3.0732,.7985;-2.2152,2.9406,.7712;-3.7992,3.3542,-.776;-1.1687,-.4858,.2658;2.7533,.4878,-.9623;-.0957,-.7783,1.2164;-1.7643,.7224,.2164;-1.4815,-1.4948,-.7395;-1.3934,1.8337,1.1658;1.2962,-.4579,.7054;-2.7318,1.1877,-.6278;-2.6751,-2.336,-.3313;-3.0149,2.5559,-.2913;2.4135,-.8119,1.4696;1.5252,.1905,-.5038;3.6873,-.5102,1.0123;3.7786,.1422,-.2164;-.1531,-1.8379,1.472;-.2788,-.2374,2.1473;-1.7015,-1.025,-1.7001;-.6222,-2.1533,-.8764;-1.6151,1.5848,2.2065;-.3417,2.1171,1.0751;-3.2403,.6687,-1.4239;-3.5854,-1.773,-.1231;2.2879,-1.322,2.4192;.7025,.4903,-1.1426;4.5718,-.7692,1.5784; 0.4139079 0.1786584 0.1406281 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= 848 RedAO= T EigKep= 1.25D-06 NBF= 848 NBsUse= 847 1.00D-06 EigRej= 8.07D-07 NBFU= 847 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= 949 943 949 949 949 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1384.08183053645 -1384.14456978138 -0.062739244939 -1384.14450008336 0.000069698021 -1384.14501970985 -0.000519626483 -1384.14506839924 -0.000048689392 -1384.14507303557 -0.000004636334 -1384.14507353150 -0.000000495923 -1384.14507356830 -0.000000036802 -1384.14507357423 -0.000000005935 -1384.14507357424 -0.000000000003 -1384.14507357435 -0.000000000116 -1384.14507357 11 1.379157595141e+03 -6.302946881817e+03 2.015944747202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244850185 LenY= 4243923779 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. PT18238S Thu Nov 2 13:54:14 2023 -101.55885 -24.69994 -24.69819 -19.16743 -19.10635 -14.37335 -14.33416 -10.34007 -10.29688 -10.27496 -10.24892 -10.24252 -10.22801 -10.22730 -10.22258 -10.20552 -10.20430 -10.20011 -10.17031 -9.47373 -7.23736 -7.22916 -7.22861 -1.26072 -1.20594 -1.10262 -1.02187 -0.99043 -0.97790 -0.86292 -0.83594 -0.81607 -0.79252 -0.76292 -0.73232 -0.71025 -0.67017 -0.65584 -0.62625 -0.59166 -0.57968 -0.56172 -0.55941 -0.54250 -0.53508 -0.52312 -0.50908 -0.50209 -0.49076 -0.47958 -0.46642 -0.45434 -0.44827 -0.44148 -0.43900 -0.43165 -0.42328 -0.42055 -0.41875 -0.41218 -0.41052 -0.39884 -0.38874 -0.37626 -0.37105 -0.34567 -0.34256 -0.32732 -0.30598 -0.30411 -0.29066 -0.28831 -0.26525 -0.23572 -0.05332 -0.03579 -0.03072 -0.00214 0.00525 0.00910 0.01580 0.01849 0.02647 0.03164 0.03492 0.03887 0.04470 0.05203 0.05347 0.05539 0.06267 0.06468 0.07039 0.07424 0.07853 0.08206 0.08658 0.08864 0.09154 0.09510 0.09831 0.10671 0.10981 0.11423 0.11893 0.12267 0.12687 0.12873 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0.65584 0.66043 0.66202 0.67410 0.67608 0.67875 0.68345 0.68817 0.69499 0.70005 0.70821 0.71209 0.71742 0.71909 0.72960 0.74235 0.74871 0.75176 0.75563 0.76078 0.76486 0.76940 0.77458 0.78800 0.79309 0.79573 0.80510 0.81081 0.81869 0.82546 0.83052 0.84101 0.84278 0.84812 0.85923 0.86587 0.87434 0.87701 0.88080 0.89848 0.90201 0.91093 0.91953 0.92212 0.93997 0.94502 0.95140 0.95708 0.96310 0.97380 0.98127 0.99907 1.00162 1.01366 1.01875 1.02220 1.02955 1.03579 1.04007 1.04190 1.05619 1.06171 1.06880 1.07538 1.08676 1.09337 1.10191 1.10781 1.11042 1.11683 1.12501 1.12676 1.13579 1.14184 1.14567 1.14949 1.15794 1.16064 1.16604 1.17475 1.17873 1.18310 1.18346 1.18860 1.19175 1.19919 1.20733 1.20934 1.21278 1.21796 1.22050 1.22707 1.23753 1.24320 1.25615 1.26483 1.26717 1.27545 1.27969 1.28597 1.28723 1.29367 1.29707 1.30306 1.30796 1.31433 1.31990 1.32261 1.33693 1.34147 1.34427 1.34933 1.35101 1.35873 1.36611 1.37289 1.37467 1.38361 1.38984 1.39962 1.40251 1.41262 1.41713 1.41815 1.42256 1.43197 1.43359 1.44153 1.44688 1.45673 1.45906 1.47521 1.47970 1.48327 1.49485 1.50257 1.50347 1.51113 1.51532 1.52074 1.53202 1.53814 1.54280 1.55883 1.56516 1.57244 1.58630 1.59526 1.59965 1.60848 1.61555 1.62445 1.62624 1.63875 1.65690 1.66220 1.67182 1.67428 1.68628 1.69622 1.70370 1.70924 1.71487 1.73393 1.74677 1.75973 1.77094 1.78192 1.79762 1.80681 1.81413 1.82557 1.83213 1.84758 1.84891 1.85825 1.86504 1.87400 1.87651 1.88667 1.90420 1.91181 1.91862 1.92232 1.93602 1.96399 1.96882 1.98438 1.99342 2.01178 2.01525 2.03163 2.04315 2.05319 2.05765 2.07209 2.07436 2.08044 2.10322 2.11280 2.12367 2.13083 2.14430 2.14924 2.15214 2.15920 2.16889 2.17523 2.20073 2.20868 2.21580 2.23096 2.23832 2.24492 2.25133 2.26391 2.27369 2.28864 2.30466 2.31360 2.32186 2.33870 2.36194 2.37575 2.39346 2.40442 2.43314 2.43871 2.45277 2.46018 2.48401 2.50463 2.50856 2.53218 2.56113 2.56724 2.59293 2.60065 2.61254 2.62358 2.64439 2.65723 2.66897 2.70214 2.71535 2.71801 2.72937 2.74632 2.75164 2.75777 2.77077 2.79099 2.79892 2.81163 2.82436 2.83681 2.84065 2.85807 2.86811 2.87346 2.90153 2.90732 2.90846 2.92306 2.92668 2.92921 2.94107 2.94617 2.96080 2.96682 2.98221 2.99051 3.00029 3.00543 3.02200 3.03569 3.04341 3.04481 3.04970 3.06770 3.08127 3.08679 3.10110 3.10976 3.12203 3.14465 3.15218 3.15824 3.16827 3.18189 3.18604 3.19227 3.19957 3.20794 3.21545 3.22472 3.23200 3.24370 3.25191 3.26773 3.27901 3.28364 3.30557 3.30862 3.32786 3.33966 3.34479 3.35610 3.36463 3.36628 3.38280 3.38893 3.39827 3.41500 3.42371 3.43161 3.45301 3.47672 3.48120 3.49598 3.50645 3.51487 3.52046 3.53479 3.54502 3.55834 3.56366 3.57854 3.58177 3.58803 3.60772 3.63093 3.63165 3.63845 3.64348 3.68337 3.68972 3.69411 3.72126 3.73170 3.75138 3.75844 3.76006 3.79236 3.81569 3.81618 3.83647 3.84695 3.87513 3.88726 3.90222 3.91754 3.94611 3.96172 3.97045 3.99538 4.00924 4.01634 4.03714 4.05226 4.07344 4.08168 4.09428 4.12758 4.13650 4.15352 4.16713 4.17215 4.18784 4.20415 4.22116 4.23629 4.24390 4.25500 4.26996 4.27608 4.30453 4.31879 4.32447 4.32640 4.35418 4.36043 4.37468 4.38923 4.39544 4.40299 4.41547 4.42644 4.43428 4.44798 4.45555 4.46797 4.47805 4.49191 4.50136 4.50740 4.52923 4.54120 4.56130 4.57444 4.58531 4.61008 4.62781 4.64832 4.65948 4.67223 4.67530 4.68383 4.69356 4.70357 4.70480 4.71548 4.73750 4.74904 4.75475 4.78095 4.81147 4.81651 4.85043 4.85635 4.87299 4.88348 4.89938 4.90820 4.93178 4.98646 4.99664 5.04673 5.06939 5.09707 5.10680 5.12274 5.13023 5.15086 5.15886 5.17973 5.19700 5.22062 5.22717 5.23451 5.23687 5.27866 5.29297 5.32571 5.33338 5.38425 5.39941 5.42836 5.43133 5.47811 5.50381 5.55255 5.55666 5.57539 5.61865 5.62335 5.62668 5.66042 5.72497 5.75491 5.77780 5.82240 5.83030 5.84606 5.85433 5.86735 5.92446 5.94354 5.94609 5.98306 6.06263 6.09265 6.13235 6.17588 6.32880 6.44422 6.44999 6.46598 6.50311 6.51586 6.53080 6.59194 6.61547 6.62445 6.64617 6.65363 6.66184 6.72645 6.73134 6.76049 6.77620 6.83389 6.85271 6.85792 6.86871 6.90913 6.99744 7.06852 7.07806 7.11885 7.13314 7.15859 7.19368 7.21994 7.22994 7.26432 7.28019 7.29778 7.30392 7.31885 7.34903 7.36458 7.37221 7.39186 7.41653 7.43904 7.44635 7.45560 7.47870 7.50335 7.52399 7.54210 7.55430 7.55871 7.58083 7.60103 7.61034 7.67159 7.68180 7.70100 7.75136 7.75842 7.77941 7.78879 7.80385 7.82073 7.90849 7.92280 7.97429 7.99491 8.01742 8.07617 8.10545 8.13548 8.14696 8.18429 8.19608 8.23134 8.24158 8.31305 8.33876 8.39744 8.42265 8.44421 8.49222 8.62922 8.66011 8.78635 8.79922 8.81638 8.99819 10.01716 10.38671 10.49614 10.62778 10.66749 10.70440 10.93097 11.13888 11.26671 11.40465 11.48054 14.38281 14.41388 14.41512 14.50594 14.50867 14.69119 14.72305 14.94938 15.12057 15.18742 19.31914 19.32163 19.33401 19.35215 19.37997 19.40963 19.44574 19.46117 19.67468 19.78553 24.22312 24.30424 24.35887 24.47999 24.54124 24.65535 24.88535 25.19219 25.21324 25.40546 25.61715 25.66704 25.96650 26.84005 28.22374 36.19104 36.33470 50.22715 50.46100 67.00078 67.02986 216.03817 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.444686 -0.491122 -0.506057 -0.795706 -0.892220 -0.067911 -0.967894 -0.553590 0.278006 -0.317792 0.084793 0.737287 -0.492583 0.887066 0.990006 0.326173 -0.022038 -0.212081 0.328829 0.192881 0.212225 0.214213 0.201955 0.196996 0.203788 0.184039 0.197597 0.160790 0.198137 0.168898 -0.00000 3.7710 -7.9483 5.9552 10.6236 -152.5944 -155.1009 -111.1450 17.2413 7.4847 4.2095 -12.9809 -15.4875 28.4684 17.2413 7.4847 4.2095 12.2651 -103.9322 22.4091 129.7609 -134.6396 65.3525 -6.4064 -16.8566 22.5448 -20.7350 -6802.3655 -2807.8808 -650.4986 427.6068 65.4532 377.3168 42.0623 25.3340 12.0698 -1921.0571 -1165.9180 -523.7181 61.4324 -72.7056 6.4007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 APULGAR 2023-11-02T00:00:00.000 0 Single Point Flupyradifurone CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1384.1450736 RMSD=7.468e-09 Dipole=2.4842651,2.3694961,-2.3839807 Quadrupole=-17.7506886,-2.8861009,20.6367895,-10.8089983,-4.5345852,5.4666795 PG=C01 [X(C12H11Cl1F2N2O2)] 0 4.8694103295 -2.2508011275 1.0186428962 0 -1.723369087 4.1122371388 1.1544237873 0 -1.2026320531 3.6819572485 -0.9515857436 0 -3.0625607704 -2.0358033268 -0.7536733905 0 -4.7220601237 -1.8432352083 0.7572960374 0 -0.942975381 0.8631138927 -0.3127257351 0 2.4066471816 -1.3150436628 1.0560993025 0 0.1834753124 0.7477716406 -1.2391393837 0 -1.9081386724 -0.0755732907 -0.2474096446 0 -0.9199085928 1.9539995001 0.6548048888 0 -1.9115865345 -1.2801003788 -1.154489582 0 1.379193031 0.0011461429 -0.6789655406 0 -2.9907875827 -0.1619085745 0.5806636356 0 -1.757006162 3.1291611463 0.1887367463 0 -3.7076406357 -1.3691737324 0.2739262682 0 2.5644604382 -0.0642274474 -1.4196728401 0 1.356595521 -0.6427771193 0.5537939934 0 3.6561204953 -0.7559339797 -0.9170878519 0 3.5020213134 -1.3571212502 0.331303345 0 0.4873681328 1.756287304 -1.5255465279 0 -0.1523375537 0.2656682504 -2.1597147902 0 -1.3016188858 1.6188583404 1.6211077681 0 0.1071583418 2.2935893646 0.7985092569 0 -2.0184027122 -1.0090544949 -2.2077235295 0 -1.0164527173 -1.8938615716 -1.0252280903 0 -3.3116434361 0.5247988575 1.3469247496 0 -2.7988619778 2.8939804853 -0.0303462301 0 2.6335958604 0.4242104274 -2.3862090982 0 0.4694259332 -0.628718084 1.1763485545 0 4.5866045203 -0.8263609967 -1.4640311091