Gaussian 16 GINC-CIBELES2-305 APULGAR Optimization pyraziflumid CONF2 octanol EM64L-G16RevC.01 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 96 96 654 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C18H10F5N3O)] C1[X(C18H10F5N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 369.2041159999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0137,1.7111,1.7032;-4.3738,3.3953,-.2839;4.683,-.7666,-.9059;5.51,.5607,.5553;4.1251,-.9455,1.1792;2.1128,-1.7791,-.4782;.0558,-.9024,-.0012;.9992,1.5231,-.1951;3.649,2.1691,-.0502;-2.1829,-1.7497,-.1407;-.801,-2.0035,-.0771;-2.7296,-.373,-.1829;-3.0675,-2.8228,-.1501;-.3456,-3.3215,-.0447;-3.6207,.0399,.8086;-2.4043,.5102,-1.21;-2.614,-4.1315,-.1207;-1.2504,-4.3715,-.0723;1.3863,-.8434,-.2136;1.9144,.5655,-.1209;3.2652,.9047,-.0113;-4.1624,1.3042,.757;-2.9524,1.7845,-1.2536;-3.8304,2.1753,-.2672;4.3984,-.081,.2015;1.3824,2.7825,-.2181;2.7306,3.1076,-.1741;-4.1304,-2.6225,-.2002;-.3817,.0003,.1391;.7083,-3.5382,.0157;-3.8845,-.6187,1.6263;-1.731,.2038,-1.9996;-3.3196,-4.9511,-.139;-.8764,-5.3866,-.0482;-2.7048,2.4665,-2.0561;.6155,3.5437,-.2743;3.0648,4.1355,-.2247; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3056444/Gau-9320.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3056444/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pyraziflumid/octanol/C #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 pyraziflumid CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 23 26 26 27 22 24 25 25 25 19 11 19 29 20 26 21 27 11 12 13 14 15 16 17 28 18 30 22 31 23 32 18 33 34 20 21 25 24 24 35 27 36 37 1.3362 1.3356 1.3331 1.3314 1.3335 1.2138 1.3972 1.3486 1.0129 1.3267 1.3166 1.3219 1.3189 1.4065 1.4819 1.3907 1.3948 1.3956 1.3931 1.3854 1.0828 1.3864 1.0777 1.3764 1.0826 1.3879 1.082 1.3854 1.0817 1.0821 1.5075 1.397 1.5169 1.3849 1.3771 1.0819 1.3875 1.082 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 11 19 20 21 11 11 12 7 7 10 10 10 15 10 10 17 11 11 18 12 12 22 12 12 23 13 13 18 14 14 17 6 6 7 8 8 19 9 9 20 1 1 15 16 16 24 2 2 22 3 3 3 4 4 5 8 8 27 9 9 26 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 19 29 29 26 27 12 13 13 10 14 14 15 16 16 17 28 28 18 30 30 22 31 31 23 32 32 18 33 33 17 34 34 7 20 20 19 21 21 20 25 25 15 24 24 24 35 35 22 23 23 4 5 21 5 21 21 27 36 36 26 37 37 129.1169 116.4228 114.1361 119.3776 118.7684 122.1023 119.0803 118.8138 117.564 122.903 119.4935 119.3576 121.5864 119.0325 121.3686 118.8158 119.8055 120.1437 120.7052 119.1458 119.7656 120.8084 119.4226 120.8657 120.2551 118.8695 119.1165 120.124 120.7592 120.7876 118.9758 120.2351 126.2286 121.6162 112.1395 115.4312 119.7494 124.7829 120.7023 114.1312 125.1383 120.2543 119.0075 120.7372 119.3301 120.7821 119.8853 119.0932 120.6381 120.2687 106.8778 108.6288 112.1601 106.7843 110.3499 111.7772 120.4256 117.8739 121.7003 120.849 117.7263 121.4185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 19 19 29 29 11 11 29 29 26 26 20 20 27 27 21 21 12 12 13 13 11 11 13 13 11 11 12 12 7 7 10 10 10 10 16 16 10 10 15 15 10 10 28 28 11 11 30 30 12 12 31 31 12 12 32 32 13 13 33 33 6 6 7 7 8 8 19 19 9 9 9 20 20 20 1 1 15 15 16 16 35 35 8 8 36 36 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 11 11 11 11 19 19 19 19 20 20 26 26 21 21 27 27 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 27 10 14 10 14 6 20 6 20 19 21 27 36 20 25 26 37 7 14 7 14 15 16 15 16 17 28 17 28 18 30 18 30 22 31 22 31 23 32 23 32 18 33 18 33 17 34 17 34 1 24 1 24 24 35 24 35 14 34 14 34 8 21 8 21 9 25 9 25 3 4 5 3 4 5 2 23 2 23 2 22 2 22 9 37 9 37 -164.3678 17.9359 8.6466 -169.0497 -2.5444 176.0236 -175.6899 2.8781 -175.2169 2.6882 0.4252 -179.7182 1.0221 -177.1423 2.1346 -178.7624 2.4573 -179.7648 -176.8399 0.938 -121.7099 60.0686 57.5891 -120.6323 -1.0968 -179.9355 179.5826 0.744 177.5249 -1.6302 -0.1288 -179.2839 -178.2033 2.4659 0.0639 -179.2668 178.302 -0.5498 0.0749 -178.7769 0.4241 -179.3708 179.2515 -0.5434 -0.5568 179.8933 178.6113 -0.9385 -179.8164 -0.1818 -0.4763 179.1583 -0.0963 -179.5126 178.7711 -0.6452 0.4137 179.9579 -179.7927 -0.2485 162.1286 -15.6569 -16.515 165.6996 -3.5194 174.432 174.1771 -7.8716 -107.2925 11.7474 130.4224 74.6376 -166.3225 -47.6474 -0.2563 179.8002 -179.8954 0.1611 -179.9636 -0.021 -0.542 179.4006 -2.9631 177.9674 177.1859 -1.8837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 654 A 1052 681 2423.4477798940 37 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= 654 RedAO= T EigKep= 1.35D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 9.66D-07 NBFU= 650 Berny optimization. local minimum Step number 17 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00636 0.00977 0.01300 0.01497 0.01607 0.01833 0.01852 0.02027 0.02096 0.02125 0.02177 0.02232 0.02237 0.02256 0.02266 0.02276 0.02277 0.02285 0.02301 0.02311 0.02320 0.02336 0.02345 0.02361 0.02378 0.02422 0.02497 0.02542 0.02734 0.03736 0.04816 0.10942 0.12236 0.15438 0.15842 0.15931 0.15990 0.15999 0.15999 0.16006 0.16010 0.16070 0.16094 0.21390 0.21899 0.22246 0.22384 0.22526 0.23104 0.23739 0.24223 0.24443 0.24645 0.24761 0.24906 0.24989 0.25000 0.25030 0.25179 0.25562 0.26612 0.27423 0.29362 0.30862 0.33998 0.34926 0.35656 0.35670 0.35747 0.35749 0.35761 0.35766 0.35784 0.35836 0.36186 0.37776 0.39386 0.42253 0.42972 0.43443 0.44578 0.45032 0.45439 0.46127 0.47119 0.47499 0.47789 0.47975 0.48476 0.48649 0.49911 0.50266 0.51904 0.53724 0.56364 0.57564 0.58020 0.58219 0.58844 0.59271 0.60002 0.61872 0.65410 0.97432 -1.62952886e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.55908 2.55802 2.55139 2.54676 2.55217 2.31581 2.67603 2.56198 1.91663 2.52723 2.51147 2.51450 2.51437 2.66561 2.81254 2.64644 2.64322 2.64905 2.65004 2.62943 2.04900 2.62858 2.04241 2.61183 2.04713 2.63122 2.04614 2.63443 2.04857 2.04877 2.86197 2.65421 2.88549 2.62303 2.61418 2.04702 2.63527 2.04932 2.04853 2.21231 2.04540 2.01044 2.06873 2.05835 2.13131 2.06575 2.08612 2.07688 2.10550 2.09933 2.09083 2.11636 2.07569 2.11834 2.07146 2.09305 2.09720 2.08642 2.09944 2.08754 2.11947 2.07613 2.11238 2.09108 2.07966 2.08723 2.09372 2.10222 2.09825 2.08440 2.10048 2.19344 2.11285 1.97639 2.02495 2.09231 2.16491 2.11874 1.99787 2.16577 2.09591 2.07664 2.11061 2.07884 2.12206 2.08227 2.07869 2.10319 2.10131 1.86029 1.88398 1.96357 1.85929 1.93836 1.95273 2.11169 2.05336 2.11814 2.11234 2.05240 2.11823 -2.52651 0.67336 0.41970 -2.66362 -0.03476 3.07263 -2.98434 0.12305 -3.02982 0.06536 0.00914 -3.13520 0.02617 -3.07386 0.04959 -3.11354 0.07936 -3.12030 -3.06521 0.01831 -2.22554 0.94308 0.91907 -2.19550 -0.02408 -3.13802 3.11461 0.00067 3.08316 -0.04141 0.00059 -3.12397 -3.11794 0.03439 -0.00274 -3.13360 3.11731 -0.01254 0.00252 -3.12734 0.01070 -3.12624 3.12430 -0.01264 -0.01444 3.13960 3.11000 -0.01915 -3.13477 -0.00028 -0.00364 3.13084 0.00076 -3.13548 3.13069 -0.00554 0.00890 3.13793 -3.13737 -0.00834 2.61094 -0.48208 -0.49821 2.69195 -0.08620 3.00971 3.00505 -0.18222 -1.75620 0.32742 2.40254 1.42823 -2.77133 -0.69622 -0.00362 3.13821 -3.13818 0.00364 3.13799 -0.00384 -0.00883 3.13252 -0.06996 3.09399 3.07449 -0.04475 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00002 -0.00003 0.00006 -0.00009 0.00003 -0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00000 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00007 0.00007 -0.00002 0.00011 -0.00014 -0.00001 -0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00003 -0.00005 0.00001 0.00009 0.00009 0.00007 0.00007 -0.00012 -0.00006 -0.00011 -0.00004 -0.00003 -0.00007 -0.00005 -0.00009 -0.00007 0.00002 -0.00007 0.00002 0.00005 0.00002 -0.00002 -0.00004 -0.00004 -0.00008 0.00002 -0.00002 -0.00000 -0.00005 0.00003 -0.00002 0.00003 0.00007 -0.00006 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00003 0.00006 0.00002 -0.00002 0.00000 -0.00014 -0.00012 0.00004 0.00009 0.00002 0.00007 -0.00007 -0.00007 -0.00005 -0.00010 -0.00011 -0.00009 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00007 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00010 0.00003 0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00060 0.00066 0.00047 0.00053 -0.00014 -0.00010 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00005 -0.00000 0.00002 0.00001 -0.00005 0.00010 0.00003 -0.00019 -0.00009 -0.00028 -0.00017 -0.00006 -0.00006 0.00002 0.00002 -0.00006 0.00001 0.00000 0.00007 0.00006 0.00006 -0.00005 -0.00004 -0.00006 -0.00007 0.00005 0.00003 0.00004 -0.00002 0.00005 -0.00001 -0.00002 0.00003 -0.00008 -0.00003 0.00004 0.00002 0.00004 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00005 0.00006 0.00001 -0.00064 -0.00064 -0.00068 -0.00068 -0.00000 -0.00006 -0.00001 -0.00006 0.00014 0.00016 0.00018 0.00019 0.00021 0.00023 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00001 2.55907 2.55802 2.55137 2.54674 2.55216 2.31580 2.67605 2.56199 1.91664 2.52721 2.51148 2.51449 2.51436 2.66560 2.81255 2.64645 2.64322 2.64904 2.65005 2.62943 2.04900 2.62857 2.04242 2.61184 2.04713 2.63121 2.04614 2.63444 2.04857 2.04877 2.86199 2.65422 2.88550 2.62302 2.61420 2.04702 2.63528 2.04932 2.04853 2.21221 2.04543 2.01049 2.06872 2.05836 2.13132 2.06575 2.08612 2.07694 2.10544 2.09932 2.09085 2.11633 2.07569 2.11834 2.07145 2.09306 2.09721 2.08643 2.09942 2.08754 2.11946 2.07614 2.11238 2.09108 2.07967 2.08723 2.09373 2.10221 2.09823 2.08441 2.10047 2.19343 2.11282 1.97643 2.02493 2.09232 2.16492 2.11872 1.99790 2.16575 2.09591 2.07664 2.11061 2.07884 2.12206 2.08227 2.07869 2.10319 2.10131 1.86031 1.88396 1.96355 1.85930 1.93837 1.95274 2.11169 2.05336 2.11814 2.11234 2.05241 2.11823 -2.52591 0.67402 0.42017 -2.66309 -0.03490 3.07252 -2.98435 0.12308 -3.02981 0.06536 0.00914 -3.13524 0.02617 -3.07381 0.04959 -3.11352 0.07937 -3.12035 -3.06512 0.01835 -2.22573 0.94299 0.91879 -2.19567 -0.02414 -3.13808 3.11463 0.00069 3.08310 -0.04140 0.00059 -3.12391 -3.11788 0.03445 -0.00279 -3.13365 3.11725 -0.01262 0.00256 -3.12731 0.01074 -3.12626 3.12435 -0.01265 -0.01446 3.13963 3.10991 -0.01918 -3.13473 -0.00026 -0.00361 3.13086 0.00075 -3.13550 3.13069 -0.00555 0.00890 3.13788 -3.13731 -0.00833 2.61030 -0.48272 -0.49889 2.69127 -0.08621 3.00965 3.00504 -0.18228 -1.75606 0.32758 2.40272 1.42842 -2.77112 -0.69598 -0.00363 3.13820 -3.13817 0.00365 3.13798 -0.00385 -0.00884 3.13252 -0.06995 3.09397 3.07453 -0.04473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001654 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.954860e-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 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 23 26 26 27 22 24 25 25 25 19 11 19 29 20 26 21 27 11 12 13 14 15 16 17 28 18 30 22 31 23 32 18 33 34 20 21 25 24 24 35 27 36 37 1.3542 1.3536 1.3501 1.3477 1.3505 1.2255 1.4161 1.3557 1.0142 1.3373 1.329 1.3306 1.3305 1.4106 1.4883 1.4004 1.3987 1.4018 1.4023 1.3914 1.0843 1.391 1.0808 1.3821 1.0833 1.3924 1.0828 1.3941 1.0841 1.0842 1.5145 1.4045 1.5269 1.388 1.3834 1.0832 1.3945 1.0845 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 11 19 20 21 11 11 12 7 7 10 10 10 15 10 10 17 11 11 18 12 12 22 12 12 23 13 13 18 14 14 17 6 6 7 8 8 19 9 9 20 1 1 15 16 16 24 2 2 22 3 3 3 4 4 5 8 8 27 9 9 26 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 19 29 29 26 27 12 13 13 10 14 14 15 16 16 17 28 28 18 30 30 22 31 31 23 32 32 18 33 33 17 34 34 7 20 20 19 21 21 20 25 25 15 24 24 24 35 35 22 23 23 4 5 21 5 21 21 27 36 36 26 37 37 126.756 117.1926 115.1898 118.5294 117.935 122.115 118.3587 119.5261 118.9967 120.636 120.2825 119.7958 121.2584 118.9281 121.3722 118.6859 119.9229 120.1608 119.5429 120.2891 119.6071 121.4368 118.9533 121.0305 119.8103 119.1558 119.5894 119.9615 120.4486 120.2206 119.4271 120.3484 125.6748 121.0575 113.2386 116.0212 119.8804 124.0404 121.3946 114.4696 124.0893 120.0869 118.9829 120.929 119.1086 121.5851 119.3055 119.0999 120.504 120.3961 106.5866 107.9444 112.5045 106.5296 111.0596 111.8834 120.9908 117.6486 121.3604 121.0284 117.5941 121.3657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 29 29 11 11 29 29 26 26 20 20 27 27 21 21 12 12 13 13 11 11 13 13 11 11 12 12 7 7 10 10 10 10 16 16 10 10 15 15 10 10 28 28 11 11 30 30 12 12 31 31 12 12 32 32 13 13 33 33 6 6 7 7 8 8 19 19 9 9 9 20 20 20 1 1 15 15 16 16 35 35 8 8 36 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 11 11 11 11 19 19 19 19 20 20 26 26 21 21 27 27 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 10 14 10 14 6 20 6 20 19 21 27 36 20 25 26 37 7 14 7 14 15 16 15 16 17 28 17 28 18 30 18 30 22 31 22 31 23 32 23 32 18 33 18 33 17 34 17 34 1 24 1 24 24 35 24 35 14 34 14 34 8 21 8 21 9 25 9 25 3 4 5 3 4 5 2 23 2 23 2 22 2 22 9 37 9 -144.7582 38.5808 24.047 -152.614 -1.9915 176.0485 -170.99 7.05 -173.5957 3.7449 0.5239 -179.634 1.4993 -176.1194 2.8414 -178.3924 4.5469 -178.78 -175.6239 1.0492 -127.514 54.0346 52.6587 -125.7926 -1.3796 -179.7952 178.4542 0.0386 176.6518 -2.3725 0.0337 -178.9905 -178.6446 1.9704 -0.1571 -179.5421 178.6088 -0.7187 0.1443 -179.1833 0.6129 -179.1203 179.0092 -0.724 -0.8273 179.8858 178.1896 -1.0972 -179.609 -0.0162 -0.2087 179.3841 0.0436 -179.6496 179.3755 -0.3177 0.5101 179.7903 -179.7581 -0.4778 149.5959 -27.6213 -28.5455 154.2373 -4.9392 172.4436 172.1766 -10.4406 -100.623 18.7599 137.6552 81.8315 -158.7857 -39.8903 -0.2075 179.8059 -179.8047 0.2087 179.7938 -0.2198 -0.506 179.4804 -4.0083 177.2724 176.1555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0380699428 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 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0.2766442 0.1149817 0.0856152 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= 671 671 671 671 671 MxSgAt= 37 MxSgA2= 37. 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= 654 RedAO= T EigKep= 1.07D-06 NBF= 654 NBsUse= 651 1.00D-06 EigRej= 8.26D-07 NBFU= 651 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= 672 672 672 672 672 MxSgAt= 37 MxSgA2= 37. 1 1.62786396e+00 -1.35995488e+00 -4.20514244e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 9 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008735314 0.004285296 0.009713771 -0.005726409 0.012883231 -0.000122578 0.003787104 -0.008590597 -0.012255853 0.014239699 0.005416376 0.004356098 -0.002623836 -0.010669234 0.010711441 0.010586223 -0.014618357 -0.004558999 -0.002523691 0.001808782 0.002114639 -0.011137259 -0.000786323 -0.000259126 0.011292878 0.003411874 0.000260340 -0.002367518 0.001732017 0.000001693 -0.000883662 -0.002124459 -0.000817877 0.000092731 -0.001955932 0.000626193 -0.005090115 -0.000267142 -0.000049328 0.004997262 -0.003097854 0.000401161 -0.000500750 -0.003484909 0.003520531 0.002177702 0.000596741 -0.004506436 -0.003181096 -0.003428636 -0.000114069 0.002120939 -0.004753490 0.000169488 -0.003554313 0.009073524 0.003175542 0.001360167 -0.005507475 -0.000158418 -0.002347685 -0.001378985 -0.000115490 0.004856436 -0.002377180 -0.005180381 0.002482475 0.001608960 -0.004726997 0.003238112 -0.006736712 -0.000005501 -0.007520623 0.006999125 -0.001200910 -0.001998691 0.007708538 -0.000151802 -0.001607846 0.008557473 -0.000776785 -0.001029762 0.000636923 0.000020978 0.000019928 0.002056294 -0.000139263 0.001279644 0.001711207 -0.000040787 -0.000866197 0.000282243 0.000642975 0.000872705 -0.000786827 -0.000140489 -0.000964372 -0.001376560 -0.000089319 0.000598475 -0.001600242 0.000082670 -0.000608719 0.001632355 -0.000219517 -0.001197021 0.001485168 -0.000030338 0.000462400 0.001654785 -0.000137257 0.014618357 0.004725789 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1431.08654211864 -1431.08656173594 -0.000019617304 -1431.08656147506 0.000000260881 -1431.08656212400 -0.000000648938 -1431.08656213439 -0.000000010395 -1431.08656213899 -0.000000004600 -1431.08656213932 -0.000000000325 -1431.08656213949 -0.000000000171 -1431.08656213938 0.000000000104 -1431.08656213942 -0.000000000035 -1431.08656214 10 1.425931177221e+03 -8.175247291443e+03 2.909850474120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781828 LenY= 4245317386 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) PT163483.800S 2022-01-13T18:39:39.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.207955 -0.200280 -0.079457 -0.142593 -0.100269 -0.379828 -0.135394 0.032157 -0.028400 0.684907 0.223341 1.134344 -0.420571 0.062778 -0.746150 -0.914031 -0.383455 -0.428478 -0.785105 1.106160 -0.891192 0.075522 0.187494 -0.189700 0.501954 0.276742 -0.187852 0.156118 0.380702 0.177915 0.173030 0.177784 0.159001 0.160735 0.176550 0.188183 0.185293 -0.00000 -24.72514 -24.72426 -24.72338 -24.70945 -24.70919 -19.11613 -14.36534 -14.36105 -14.36025 -10.44694 -10.30444 -10.27770 -10.27688 -10.26721 -10.26197 -10.24191 -10.24078 -10.23341 -10.20667 -10.20026 -10.19692 -10.19633 -10.19257 -10.18315 -10.18160 -10.18092 -10.17880 -1.33253 -1.25367 -1.24411 -1.24203 -1.24046 -1.07029 -1.02085 -0.96535 -0.94445 -0.89130 -0.86400 -0.83159 -0.79811 -0.77508 -0.76686 -0.74549 -0.74015 -0.70595 -0.68206 -0.65839 -0.65531 -0.64130 -0.61664 -0.61176 -0.60931 -0.60226 -0.58882 -0.57799 -0.56620 -0.55709 -0.54452 -0.53258 -0.52460 -0.50338 -0.50151 -0.49571 -0.49126 -0.48612 -0.47601 -0.47101 -0.46738 -0.46412 -0.46113 -0.45751 -0.44821 -0.44772 -0.44571 -0.44024 -0.43568 -0.43017 -0.42607 -0.42120 -0.41073 -0.40210 -0.38718 -0.38000 -0.37432 -0.36429 -0.36216 -0.35796 -0.34308 -0.31863 -0.30768 -0.29970 -0.28449 -0.27738 -0.27212 -0.25386 -0.23753 -0.09008 -0.08104 -0.04428 -0.03139 -0.02269 -0.00358 -0.00069 0.00652 0.01325 0.02160 0.02183 0.02759 0.02898 0.03185 0.04184 0.04464 0.04646 0.05008 0.05196 0.05685 0.05816 0.06661 0.07169 0.07343 0.07871 0.08017 0.08642 0.09040 0.09229 0.09472 0.09630 0.09906 0.10617 0.10701 0.11009 0.11428 0.11951 0.12238 0.12431 0.12520 0.12864 0.13357 0.13631 0.13914 0.14044 0.14239 0.15001 0.15265 0.15432 0.15985 0.16185 0.16369 0.16926 0.17143 0.17266 0.17487 0.17962 0.18275 0.18413 0.18730 0.19032 0.19262 0.19428 0.19520 0.19763 0.20072 0.20288 0.20481 0.20697 0.21063 0.21600 0.21891 0.22143 0.22220 0.22278 0.22627 0.22716 0.23334 0.23718 0.24107 0.24369 0.24438 0.24685 0.24922 0.25440 0.25510 0.25672 0.25905 0.26314 0.26520 0.26830 0.27210 0.27474 0.27685 0.27925 0.28295 0.28728 0.29008 0.29326 0.29470 0.29668 0.30053 0.30302 0.30875 0.31145 0.31412 0.31578 0.32055 0.32285 0.32592 0.32908 0.33515 0.33851 0.34208 0.34498 0.34518 0.34885 0.35163 0.35372 0.35616 0.35977 0.36588 0.37157 0.37222 0.37779 0.37847 0.38512 0.38624 0.39186 0.39412 0.39596 0.40161 0.40481 0.41246 0.41723 0.42316 0.42967 0.43489 0.43937 0.44081 0.44620 0.45712 0.46600 0.47810 0.48834 0.50048 0.51069 0.51318 0.52320 0.52683 0.53259 0.53731 0.53950 0.54303 0.54906 0.55856 0.56250 0.56952 0.57776 0.58091 0.58714 0.59071 0.59513 0.60363 0.60524 0.61233 0.61431 0.61777 0.62645 0.62931 0.64019 0.64484 0.65065 0.65674 0.66168 0.66526 0.67095 0.67659 0.68135 0.68902 0.69290 0.69455 0.69861 0.70661 0.71284 0.71562 0.71714 0.72190 0.72436 0.72793 0.73821 0.74060 0.75083 0.75209 0.75577 0.76163 0.77818 0.78277 0.78884 0.79271 0.79859 0.80271 0.81634 0.82731 0.83518 0.84116 0.84660 0.85375 0.85684 0.86197 0.86458 0.86911 0.87750 0.88142 0.88848 0.89695 0.90558 0.91688 0.92106 0.93750 0.94175 0.94977 0.95451 0.96096 0.96661 0.97174 0.97557 0.97659 0.98489 0.99151 1.00601 1.01633 1.02491 1.02600 1.03270 1.03425 1.04115 1.05096 1.05705 1.06551 1.07178 1.08512 1.09383 1.09517 1.10185 1.11428 1.12439 1.13306 1.14102 1.15604 1.16671 1.16738 1.17266 1.20909 1.21419 1.22676 1.22926 1.25763 1.26643 1.28765 1.29391 1.29951 1.31463 1.32040 1.33458 1.34724 1.36123 1.37598 1.39704 1.41088 1.41841 1.42223 1.42662 1.42938 1.43951 1.44400 1.44822 1.45543 1.46387 1.47001 1.48122 1.49280 1.49408 1.49913 1.50264 1.50819 1.51741 1.52258 1.52499 1.53442 1.53766 1.54289 1.54615 1.55309 1.56689 1.56900 1.57357 1.57565 1.58945 1.59511 1.60056 1.61248 1.62561 1.62872 1.63370 1.65082 1.65432 1.66211 1.67074 1.69802 1.69974 1.70525 1.70908 1.71130 1.73427 1.73802 1.74232 1.75294 1.76568 1.76671 1.78456 1.78824 1.79583 1.81457 1.82448 1.82741 1.84230 1.84973 1.86159 1.87476 1.88134 1.90273 1.91087 1.92168 1.93007 1.93244 1.93852 1.94713 1.95557 1.96640 1.97124 1.97341 1.99119 1.99754 2.00302 2.00763 2.01306 2.01742 2.02571 2.03582 2.03999 2.04984 2.05214 2.06983 2.07511 2.09358 2.10473 2.11961 2.12438 2.13709 2.15377 2.18083 2.21242 2.22411 2.23711 2.25959 2.26867 2.27483 2.27739 2.31116 2.31728 2.32201 2.33919 2.35838 2.36036 2.37488 2.38992 2.41797 2.43680 2.45267 2.46521 2.48234 2.50059 2.55273 2.58345 2.59050 2.59662 2.60483 2.61461 2.62087 2.63756 2.65801 2.69474 2.70324 2.70490 2.71474 2.73052 2.73388 2.74595 2.75295 2.76017 2.76634 2.76803 2.78248 2.78733 2.78835 2.79521 2.80610 2.81677 2.82440 2.83096 2.84238 2.84551 2.86197 2.86318 2.87889 2.88816 2.89262 2.90167 2.90743 2.92621 2.93201 2.93562 2.94324 2.94980 2.96267 2.98354 2.99435 2.99754 3.01999 3.02856 3.04309 3.09614 3.10780 3.11154 3.12171 3.15704 3.18051 3.20437 3.22152 3.23775 3.26161 3.27828 3.34638 3.35571 3.36671 3.39254 3.40234 3.40743 3.42564 3.44240 3.51678 3.53028 3.54992 3.58325 3.58673 3.62201 3.63151 3.66384 3.68208 3.70525 3.72809 3.74173 3.75003 3.75237 3.76319 3.76572 3.77166 3.77722 3.78527 3.81125 3.84202 3.84305 3.86413 3.87271 3.88732 3.91184 3.91863 3.93172 3.94075 3.96138 3.97606 3.99332 4.02176 4.02618 4.04317 4.09096 4.10133 4.10369 4.10927 4.13521 4.14426 4.17875 4.18903 4.20066 4.21556 4.34079 4.42909 4.55388 4.65318 4.79027 4.83520 4.83765 4.86476 4.90552 4.91438 4.92394 4.93566 5.10841 5.13104 5.31171 5.39235 5.79940 6.30364 6.32447 6.34410 6.35669 6.36596 6.37972 6.39216 6.39396 6.45203 6.47317 6.47741 6.66128 6.73717 6.75498 6.80756 23.50012 23.51432 23.66803 23.71615 23.84002 23.88044 23.90731 23.92122 23.94838 23.96156 23.99730 24.01763 24.05680 24.06410 24.08116 24.09589 24.16634 24.18888 35.53687 35.64870 35.70885 50.02944 66.74601 66.76187 66.76762 66.81056 66.81975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.216340 -0.209384 -0.080369 -0.132757 -0.100483 -0.366535 0.030990 0.038052 -0.039958 0.700061 0.081105 1.440543 -0.586170 0.056882 -0.676793 -0.949107 -0.395294 -0.323214 -0.914105 0.639390 -0.633084 0.079639 0.142889 -0.218650 0.655488 0.274099 -0.208427 0.159915 0.334402 0.175038 0.176050 0.180962 0.162423 0.164065 0.179034 0.190451 0.189195 -0.00000 1.34085387e+00 -1.22858939e+00 3.51791015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4081 -3.1228 0.8942 4.7081 -190.6568 -132.9324 -153.8169 27.0460 -6.3801 6.2959 -31.5214 26.2029 5.3185 27.0460 -6.3801 6.2959 21.2752 -28.3654 5.8708 -51.3530 62.9359 -8.0073 -11.6110 -27.0197 7.8389 3.5972 -10458.1249 -3706.5635 -489.0153 207.7617 -47.7840 190.4320 -3.2016 9.5670 15.5107 -2322.3465 -1671.9452 -851.3755 68.8000 -25.7459 -68.4535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1431.0865621 3.62E-9 7.1E-6 -22.3025025,18.4627509,3.8397516,20.952906,5.0361416,-5.4802621 C01 [X(C18H10F5N3O1)] -1.3049402 1.2618103 0.3688411 0.000000550 0.000003665 -0.000003450 -0.000000028 0.000003454 -0.000005780 -0.000001238 0.000000162 0.000009685 -0.000010507 -0.000005186 0.000003520 0.000006182 -0.000000910 0.000003607 -0.000007696 0.000013041 0.000003583 -0.000016183 -0.000007185 0.000014212 0.000000405 -0.000003776 -0.000006038 -0.000004916 0.000000747 -0.000003134 0.000006925 -0.000013993 -0.000009419 0.000002126 0.000020512 -0.000014618 -0.000006705 0.000006511 0.000025065 0.000000630 0.000001720 0.000006175 -0.000003156 -0.000005124 -0.000006628 0.000001305 -0.000011042 -0.000009426 0.000006155 0.000002208 -0.000015375 -0.000006084 -0.000000359 -0.000002209 0.000007579 0.000001688 0.000004165 0.000002817 -0.000012642 -0.000000946 -0.000000189 0.000006445 -0.000005780 0.000005423 0.000005789 0.000001021 -0.000003882 0.000012051 -0.000011392 0.000009667 -0.000001784 -0.000008208 -0.000010254 -0.000006313 0.000004422 0.000018113 -0.000007068 0.000005387 -0.000007352 -0.000001877 0.000002182 0.000009373 -0.000000802 0.000000894 -0.000000741 0.000003653 0.000001280 -0.000001819 0.000007238 0.000007243 0.000000394 -0.000009116 0.000011900 -0.000001601 0.000000155 -0.000004518 0.000004294 -0.000002298 0.000001767 -0.000000076 -0.000000653 0.000003591 -0.000002365 -0.000000488 0.000005118 0.000001876 0.000000029 -0.000002714 0.000000744 0.000001360 -0.000004724 0.000000231 0.000000189 -0.000000458 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3544,1.643,1.4176;-4.5064,3.3641,-.4856;4.6348,-.7239,-1.2413;5.5105,.278,.4638;3.9798,-1.2155,.7834;1.8994,-1.5895,-.9944;.051,-.8446,.1484;1.0446,1.6628,-.0532;3.7705,2.1314,-.0527;-2.1974,-1.7538,-.0745;-.8074,-1.9655,.0383;-2.7841,-.3901,-.1812;-3.0414,-2.8713,-.0889;-.2954,-3.2651,.1107;-3.8084,-.0021,.6935;-2.3543,.5119,-1.1652;-2.5322,-4.1645,-.0235;-1.1549,-4.3581,.0711;1.2979,-.7236,-.3698;1.9071,.6451,-.1477;3.2888,.8918,-.0966;-4.3698,1.2551,.5727;-2.9264,1.7762,-1.279;-3.9333,2.1406,-.4031;4.3516,-.2024,-.0286;1.5269,2.8995,.0121;2.9003,3.1377,-.0278;-4.1106,-2.7148,-.1788;-.3511,.0132,.5107;.7703,-3.4131,.2134;-4.1666,-.6637,1.473;-1.5732,.2222,-1.8568;-3.2057,-5.0136,-.0506;-.7451,-5.3603,.1263;-2.6053,2.478,-2.0391;.8151,3.7135,.0946;3.2986,4.1459,-.0189; Gaussian 16 GINC-CIBELES2-305 APULGAR Optimization pyraziflumid CONF2 octanol EM64L-G16RevC.01 105 C1[X(C18H10F5N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3544,1.643,1.4176;-4.5064,3.3641,-.4856;4.6348,-.7239,-1.2413;5.5105,.278,.4638;3.9798,-1.2155,.7834;1.8994,-1.5895,-.9944;.051,-.8446,.1484;1.0446,1.6628,-.0532;3.7705,2.1314,-.0527;-2.1974,-1.7538,-.0745;-.8074,-1.9655,.0383;-2.7841,-.3901,-.1812;-3.0414,-2.8713,-.0889;-.2954,-3.2651,.1107;-3.8084,-.0021,.6935;-2.3543,.5119,-1.1652;-2.5322,-4.1645,-.0235;-1.1549,-4.3581,.0711;1.2979,-.7236,-.3698;1.9071,.6451,-.1477;3.2888,.8918,-.0966;-4.3698,1.2551,.5727;-2.9264,1.7762,-1.279;-3.9333,2.1406,-.4031;4.3516,-.2024,-.0286;1.5269,2.8995,.0121;2.9003,3.1377,-.0278;-4.1106,-2.7148,-.1788;-.3511,.0132,.5107;.7703,-3.4131,.2134;-4.1666,-.6637,1.473;-1.5732,.2222,-1.8568;-3.2057,-5.0136,-.0506;-.7451,-5.3603,.1263;-2.6053,2.478,-2.0391;.8151,3.7135,.0946;3.2986,4.1459,-.0189; Optimization pyraziflumid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/gaussian_results/C2/pyraziflumid/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 23 26 26 27 22 24 25 25 25 19 11 19 29 20 26 21 27 11 12 13 14 15 16 17 28 18 30 22 31 23 32 18 33 34 20 21 25 24 24 35 27 36 37 1.3542 1.3536 1.3501 1.3477 1.3505 1.2255 1.4161 1.3557 1.0142 1.3373 1.329 1.3306 1.3305 1.4106 1.4883 1.4004 1.3987 1.4018 1.4023 1.3914 1.0843 1.391 1.0808 1.3821 1.0833 1.3924 1.0828 1.3941 1.0841 1.0842 1.5145 1.4045 1.5269 1.388 1.3834 1.0832 1.3945 1.0845 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 11 19 20 21 11 11 12 7 7 10 10 10 15 10 10 17 11 11 18 12 12 22 12 12 23 13 13 18 14 14 17 6 6 7 8 8 19 9 9 20 1 1 15 16 16 24 2 2 22 3 3 3 4 4 5 8 8 27 9 9 26 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 19 29 29 26 27 12 13 13 10 14 14 15 16 16 17 28 28 18 30 30 22 31 31 23 32 32 18 33 33 17 34 34 7 20 20 19 21 21 20 25 25 15 24 24 24 35 35 22 23 23 4 5 21 5 21 21 27 36 36 26 37 37 126.756 117.1926 115.1898 118.5294 117.935 122.115 118.3587 119.5261 118.9967 120.636 120.2825 119.7958 121.2584 118.9281 121.3722 118.6859 119.9229 120.1608 119.5429 120.2891 119.6071 121.4368 118.9533 121.0305 119.8103 119.1558 119.5894 119.9615 120.4486 120.2206 119.4271 120.3484 125.6748 121.0575 113.2386 116.0212 119.8804 124.0404 121.3946 114.4696 124.0893 120.0869 118.9829 120.929 119.1086 121.5851 119.3055 119.0999 120.504 120.3961 106.5866 107.9444 112.5045 106.5296 111.0596 111.8834 120.9908 117.6486 121.3604 121.0284 117.5941 121.3657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 19 19 29 29 11 11 29 29 26 26 20 20 27 27 21 21 12 12 13 13 11 11 13 13 11 11 12 12 7 7 10 10 10 10 16 16 10 10 15 15 10 10 28 28 11 11 30 30 12 12 31 31 12 12 32 32 13 13 33 33 6 6 7 7 8 8 19 19 9 9 9 20 20 20 1 1 15 15 16 16 35 35 8 8 36 36 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 11 11 11 11 19 19 19 19 20 20 26 26 21 21 27 27 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 27 10 14 10 14 6 20 6 20 19 21 27 36 20 25 26 37 7 14 7 14 15 16 15 16 17 28 17 28 18 30 18 30 22 31 22 31 23 32 23 32 18 33 18 33 17 34 17 34 1 24 1 24 24 35 24 35 14 34 14 34 8 21 8 21 9 25 9 25 3 4 5 3 4 5 2 23 2 23 2 22 2 22 9 37 9 37 -144.7582 38.5808 24.047 -152.614 -1.9915 176.0485 -170.99 7.05 -173.5957 3.7449 0.5239 -179.634 1.4993 -176.1194 2.8414 -178.3924 4.5469 -178.78 -175.6239 1.0492 -127.514 54.0346 52.6587 -125.7926 -1.3796 -179.7952 178.4542 0.0386 176.6518 -2.3725 0.0337 -178.9905 -178.6446 1.9704 -0.1571 -179.5421 178.6088 -0.7187 0.1443 -179.1833 0.6129 -179.1203 179.0092 -0.724 -0.8273 179.8858 178.1896 -1.0972 -179.609 -0.0162 -0.2087 179.3841 0.0436 -179.6496 179.3755 -0.3177 0.5101 179.7903 -179.7581 -0.4778 149.5959 -27.6213 -28.5455 154.2373 -4.9392 172.4436 172.1766 -10.4406 -100.623 18.7599 137.6552 81.8315 -158.7857 -39.8903 -0.2075 179.8059 -179.8047 0.2087 179.7938 -0.2198 -0.506 179.4804 -4.0083 177.2724 176.1555 -2.5639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00501 0.00691 0.00732 0.00977 0.01612 0.01688 0.01730 0.01734 0.01772 0.01843 0.01869 0.01910 0.02098 0.02227 0.02309 0.02342 0.02425 0.02480 0.02511 0.02606 0.02722 0.02808 0.02858 0.02923 0.02958 0.03040 0.03150 0.03701 0.03878 0.04174 0.05039 0.10668 0.10919 0.11076 0.11428 0.11769 0.12016 0.12197 0.12264 0.12305 0.12488 0.12849 0.12944 0.16372 0.17470 0.17771 0.18230 0.18561 0.18870 0.19116 0.19280 0.20110 0.20393 0.20963 0.21341 0.21367 0.21440 0.22063 0.22599 0.22798 0.23321 0.23722 0.24705 0.25142 0.26473 0.30266 0.30795 0.32729 0.33193 0.33813 0.34900 0.35472 0.35618 0.35720 0.35803 0.35813 0.35947 0.36043 0.36141 0.36231 0.36461 0.37950 0.38381 0.39736 0.41194 0.42578 0.42927 0.43268 0.44568 0.45098 0.45963 0.46207 0.46852 0.47170 0.47803 0.48443 0.50785 0.51494 0.51661 0.51804 0.53210 0.55112 0.59168 0.77798 Angle between quadratic step and forces= 73.74 degrees. 1 2 3 0.00178329 0.00000226 0.00000000 0.00000092 0.00000001 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 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.55908 2.55802 2.55139 2.54676 2.55217 2.31581 2.67603 2.56198 1.91663 2.52723 2.51147 2.51450 2.51437 2.66561 2.81254 2.64644 2.64322 2.64905 2.65004 2.62943 2.04900 2.62858 2.04241 2.61183 2.04713 2.63122 2.04614 2.63443 2.04857 2.04877 2.86197 2.65421 2.88549 2.62303 2.61418 2.04702 2.63527 2.04932 2.04853 2.21231 2.04540 2.01044 2.06873 2.05835 2.13131 2.06575 2.08612 2.07688 2.10550 2.09933 2.09083 2.11636 2.07569 2.11834 2.07146 2.09305 2.09720 2.08642 2.09944 2.08754 2.11947 2.07613 2.11238 2.09108 2.07966 2.08723 2.09372 2.10222 2.09825 2.08440 2.10048 2.19344 2.11285 1.97639 2.02495 2.09231 2.16491 2.11874 1.99787 2.16577 2.09591 2.07664 2.11061 2.07884 2.12206 2.08227 2.07869 2.10319 2.10131 1.86029 1.88398 1.96357 1.85929 1.93836 1.95273 2.11169 2.05336 2.11814 2.11234 2.05240 2.11823 -2.52651 0.67336 0.41970 -2.66362 -0.03476 3.07263 -2.98434 0.12305 -3.02982 0.06536 0.00914 -3.13520 0.02617 -3.07386 0.04959 -3.11354 0.07936 -3.12030 -3.06521 0.01831 -2.22554 0.94308 0.91907 -2.19550 -0.02408 -3.13802 3.11461 0.00067 3.08316 -0.04141 0.00059 -3.12397 -3.11794 0.03439 -0.00274 -3.13360 3.11731 -0.01254 0.00252 -3.12734 0.01070 -3.12624 3.12430 -0.01264 -0.01444 3.13960 3.11000 -0.01915 -3.13477 -0.00028 -0.00364 3.13084 0.00076 -3.13548 3.13069 -0.00554 0.00890 3.13793 -3.13737 -0.00834 2.61094 -0.48208 -0.49821 2.69195 -0.08620 3.00971 3.00505 -0.18222 -1.75620 0.32742 2.40254 1.42823 -2.77133 -0.69622 -0.00362 3.13821 -3.13818 0.00364 3.13799 -0.00384 -0.00883 3.13252 -0.06996 3.09399 3.07449 -0.04475 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00009 0.00002 0.00006 -0.00007 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00005 -0.00006 -0.00007 0.00003 0.00001 0.00003 0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00239 0.00248 0.00184 0.00193 -0.00029 -0.00035 0.00028 0.00021 0.00012 -0.00004 -0.00006 -0.00009 -0.00007 -0.00010 -0.00003 -0.00001 0.00004 -0.00007 0.00012 0.00002 -0.00145 -0.00118 -0.00153 -0.00126 -0.00007 -0.00004 0.00002 0.00005 -0.00006 0.00012 0.00003 0.00021 0.00018 0.00016 -0.00009 -0.00010 -0.00018 -0.00017 0.00009 0.00010 0.00006 -0.00003 0.00003 -0.00006 -0.00004 0.00005 -0.00022 -0.00013 0.00010 0.00005 0.00011 0.00007 -0.00005 -0.00006 -0.00006 -0.00008 -0.00001 -0.00009 0.00008 -0.00001 -0.00281 -0.00266 -0.00275 -0.00260 0.00010 0.00014 -0.00006 -0.00002 0.00109 0.00112 0.00119 0.00106 0.00109 0.00116 -0.00001 -0.00006 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00009 0.00008 0.00012 0.00011 0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00011 0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00001 -0.00006 -0.00000 0.00005 0.00000 -0.00001 0.00005 -0.00003 -0.00000 -0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00005 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00046 0.00007 0.00030 -0.00009 -0.00004 0.00008 -0.00004 -0.00004 0.00020 -0.00023 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00005 0.00005 -0.00000 -0.00006 -0.00017 0.00023 0.00001 0.00007 -0.00009 0.00002 0.00006 -0.00007 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00005 -0.00006 -0.00007 0.00003 0.00001 0.00003 0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00239 0.00248 0.00184 0.00193 -0.00029 -0.00035 0.00028 0.00021 0.00012 -0.00004 -0.00006 -0.00009 -0.00007 -0.00010 -0.00003 -0.00001 0.00004 -0.00007 0.00012 0.00002 -0.00145 -0.00118 -0.00153 -0.00126 -0.00007 -0.00004 0.00002 0.00005 -0.00006 0.00012 0.00003 0.00021 0.00018 0.00016 -0.00009 -0.00010 -0.00018 -0.00017 0.00009 0.00010 0.00006 -0.00003 0.00003 -0.00006 -0.00004 0.00005 -0.00022 -0.00013 0.00010 0.00005 0.00011 0.00007 -0.00005 -0.00006 -0.00006 -0.00008 -0.00001 -0.00009 0.00008 -0.00001 -0.00281 -0.00266 -0.00275 -0.00260 0.00010 0.00014 -0.00006 -0.00002 0.00109 0.00112 0.00119 0.00106 0.00109 0.00116 -0.00001 -0.00006 0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00009 0.00008 0.00012 0.00011 2.55908 2.55804 2.55140 2.54672 2.55218 2.31580 2.67614 2.56199 1.91663 2.52719 2.51152 2.51446 2.51438 2.66555 2.81254 2.64649 2.64322 2.64904 2.65009 2.62941 2.04900 2.62855 2.04245 2.61185 2.04713 2.63120 2.04613 2.63446 2.04858 2.04877 2.86192 2.65420 2.88549 2.62300 2.61421 2.04703 2.63528 2.04932 2.04853 2.21185 2.04547 2.01074 2.06863 2.05831 2.13139 2.06571 2.08609 2.07708 2.10526 2.09936 2.09082 2.11638 2.07567 2.11836 2.07145 2.09304 2.09723 2.08643 2.09940 2.08755 2.11947 2.07611 2.11238 2.09110 2.07964 2.08725 2.09373 2.10220 2.09820 2.08444 2.10047 2.19338 2.11268 1.97661 2.02496 2.09238 2.16483 2.11875 1.99793 2.16570 2.09591 2.07665 2.11061 2.07884 2.12207 2.08226 2.07869 2.10319 2.10131 1.86034 1.88393 1.96351 1.85933 1.93836 1.95277 2.11173 2.05335 2.11810 2.11236 2.05241 2.11822 -2.52412 0.67584 0.42154 -2.66169 -0.03504 3.07227 -2.98406 0.12326 -3.02970 0.06532 0.00909 -3.13529 0.02610 -3.07397 0.04957 -3.11355 0.07939 -3.12036 -3.06510 0.01833 -2.22699 0.94191 0.91753 -2.19676 -0.02414 -3.13805 3.11463 0.00072 3.08310 -0.04128 0.00062 -3.12376 -3.11776 0.03456 -0.00283 -3.13370 3.11713 -0.01271 0.00260 -3.12724 0.01076 -3.12626 3.12433 -0.01269 -0.01448 3.13965 3.10978 -0.01928 -3.13467 -0.00023 -0.00353 3.13091 0.00071 -3.13554 3.13063 -0.00562 0.00889 3.13784 -3.13729 -0.00835 2.60813 -0.48474 -0.50097 2.68935 -0.08611 3.00985 3.00498 -0.18225 -1.75511 0.32854 2.40373 1.42929 -2.77025 -0.69506 -0.00363 3.13815 -3.13815 0.00363 3.13796 -0.00383 -0.00885 3.13255 -0.06987 3.09406 3.07462 -0.04464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.006575 0.001783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.282502e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 654 A 654 1052 681 96 96 2408.4148394737 37 37 37 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 -0.0383798180 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.702554 0.000000 10.604595 10.042125 0.000000 10.991831 10.524421 2.162864 0.000000 9.782684 9.726163 2.184131 2.162390 0.000000 8.299670 8.113610 2.879764 4.319078 2.762033 0.000000 6.084157 6.235716 4.791439 5.582701 3.997074 2.297315 0.000000 6.565938 5.821918 4.471874 4.704181 4.195236 3.492015 2.704629 0.000000 9.255488 8.379303 3.211364 2.594173 3.456145 4.270047 4.767782 2.765831 0.000000 4.871476 5.629695 7.007292 7.989415 6.259709 4.202030 2.435507 4.710076 7.121199 0.000000 5.966496 6.508566 5.726845 6.717911 4.902530 2.921366 1.416094 4.074660 6.144076 1.410583 0.000000 3.646466 4.141675 7.501672 8.346408 6.881963 4.902470 2.890060 4.346239 7.023999 1.488331 2.537136 0.000000 5.291291 6.417431 8.053855 9.130138 7.266366 5.184063 3.704955 6.103693 8.451643 1.400437 2.414040 2.496145 0.000000 7.168766 7.876200 5.709036 6.810818 4.788608 2.974221 2.445498 5.109514 6.758753 2.436399 1.398730 3.813670 2.781302 0.000000 2.370804 3.634392 8.692142 9.326002 7.882700 6.160195 3.987703 5.184752 7.908757 2.500738 3.645606 1.401816 3.071236 4.829945 0.000000 4.117155 3.637075 7.097968 8.035173 6.848506 4.747515 3.057927 3.756850 6.432224 2.519469 3.158914 1.402340 3.616136 4.486968 2.415250 0.000000 6.615779 7.796878 8.042897 9.201062 7.194043 5.216576 4.210054 6.837602 8.908648 2.434380 2.795485 3.786065 1.391437 2.414611 4.412315 4.817078 0.000000 7.447246 8.436493 6.960674 8.128669 6.062017 4.257814 3.715472 6.411276 8.147893 2.808947 2.417919 4.296772 2.407322 1.390982 5.138385 5.165632 1.394079 0.000000 7.283471 7.100155 3.448869 4.409552 2.960471 1.225473 1.355743 2.420598 3.790144 3.655952 2.478120 4.099893 4.849882 3.037911 5.265530 3.936729 5.160432 4.406833 0.000000 7.495031 6.974184 3.242031 3.673366 2.936863 2.389655 2.398332 1.337350 2.385463 4.754701 3.770681 4.804113 6.070919 4.495281 5.813223 4.383192 6.546410 5.869867 1.514492 0.000000 8.806999 8.187102 2.394278 2.372070 2.385951 2.982228 3.682249 2.373361 1.330614 6.090902 4.996140 6.207301 7.364322 5.492715 7.196850 5.755985 7.710831 6.880137 2.578360 1.404550 0.000000 1.354205 2.363601 9.396262 9.929073 8.709952 7.060432 4.912367 5.465654 8.211096 3.767171 4.832004 2.406192 4.385104 6.102976 1.382119 2.763102 5.753646 6.488038 6.076665 6.347412 7.696359 0.000000 3.631054 2.376363 7.963942 8.744356 7.803819 5.890434 4.215524 4.157460 6.817488 3.800431 4.497292 2.432773 4.798813 5.853920 2.798386 1.392381 6.084743 6.526137 4.992042 5.091331 6.388228 2.404892 0.000000 2.362660 1.353646 9.073051 9.664682 8.676850 6.948585 5.008915 5.012999 7.711718 4.276358 5.179328 2.788250 5.100232 6.536005 2.410187 2.393003 6.470009 7.083521 5.964033 6.034176 7.335685 1.388049 1.383366 0.000000 9.985223 9.559974 1.350138 1.347688 1.350549 2.978333 4.351953 3.796852 2.405249 6.730470 5.452369 7.139787 7.860269 5.567266 8.194403 6.838997 7.942667 6.899366 3.116610 2.590056 1.526936 8.862759 7.645157 8.617981 0.000000 7.134889 6.071515 4.935556 4.790200 4.852364 4.615557 4.026808 1.329015 2.372323 5.960840 5.396086 5.426173 7.360820 6.429101 6.111398 4.706418 8.147302 7.737449 3.650371 2.291844 2.673441 6.147229 4.770785 5.528259 4.195608 0.000000 8.512598 7.424267 4.403760 3.902909 4.557833 4.927765 4.899839 2.370560 1.330547 7.065149 6.308244 6.691888 8.450795 7.157374 7.442178 5.983291 9.101391 8.522982 4.194547 2.685886 2.280281 7.533833 6.113099 6.916164 3.641809 1.394525 0.000000 4.804791 6.099553 9.031930 10.096347 8.284223 6.168593 4.574230 6.764323 9.252759 2.143516 3.394099 2.676560 1.084286 3.865536 2.865501 3.803882 2.148714 3.390995 5.766597 6.892218 8.232044 4.048758 4.773085 4.863800 8.828608 7.958562 9.133905 0.000000 5.339699 5.430266 5.335922 5.867743 4.510028 3.146208 1.014239 2.233179 4.668095 2.621845 2.084872 2.561447 3.989730 3.303126 3.462247 2.659039 4.743048 4.466267 2.009282 2.435563 3.793360 4.206672 3.597728 4.265321 4.738415 3.479367 4.541344 4.695953 0.000000 8.032824 8.617570 4.927793 6.013081 3.931339 2.461570 2.668169 5.090343 6.309839 3.412253 2.148343 4.682670 3.861880 1.080798 5.729761 5.202831 3.395185 2.149290 2.802170 4.229892 4.997184 6.952799 6.543846 7.303888 4.815943 6.361024 6.892653 4.946150 3.617403 0.000000 2.595094 4.491595 9.210682 9.775093 8.194148 6.613735 4.424380 5.907514 8.552042 2.731452 3.877822 2.173172 2.928973 4.858985 1.083297 3.409741 4.143256 4.968316 5.767179 6.421004 7.776051 2.129179 3.881265 3.381948 8.661873 6.873590 8.163594 2.634133 3.992826 5.789557 0.000000 5.199826 4.511700 6.309837 7.454405 6.314595 4.010597 2.792305 3.490251 5.954456 2.733281 2.993950 2.156074 3.853646 4.202990 3.398621 1.082772 4.850154 4.987046 3.368869 3.900319 5.214082 3.845811 2.140121 3.370973 6.215056 4.502440 5.644348 4.228495 2.672600 4.795130 4.312532 0.000000 7.147177 8.489204 9.016294 10.209714 8.170212 6.219080 5.293968 7.914516 9.985898 3.412208 3.879529 4.644452 2.148935 3.398972 5.102133 5.700708 1.084059 2.156467 6.228043 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3.901964 7.127789 6.773258 4.658523 9.609898 9.207006 4.216441 0.000000 9.121619 7.857923 5.195583 4.481721 5.463717 5.983651 5.956505 3.353703 2.069228 8.063270 7.362834 7.589529 9.457361 8.237520 8.259770 6.817299 10.151940 9.599954 5.276132 3.769403 3.254990 8.216494 6.778958 7.514630 4.473983 2.166454 1.084036 10.099104 5.538918 7.974023 9.004864 6.519866 11.234012 10.331478 6.459075 2.523475 0.000000 C18H10F5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 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0.2766442 0.1149817 0.0856152 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= 654 RedAO= T EigKep= 1.07D-06 NBF= 654 NBsUse= 651 1.00D-06 EigRej= 8.26D-07 NBFU= 651 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= 672 672 672 672 672 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08656213943 -1431.08656214 1 1.425931176539e+03 -8.175247287129e+03 2.909850470488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781828 LenY= 4245317386 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11454 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= 760000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 5.33D-14 1.00D-09 XBig12= 3.72D+02 6.92D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 5.33D-14 1.00D-09 XBig12= 7.66D+01 2.46D+00. 111 vectors produced by pass 2 Test12= 5.33D-14 1.00D-09 XBig12= 6.99D-01 1.06D-01. 111 vectors produced by pass 3 Test12= 5.33D-14 1.00D-09 XBig12= 4.50D-03 6.29D-03. 111 vectors produced by pass 4 Test12= 5.33D-14 1.00D-09 XBig12= 1.34D-05 2.26D-04. 111 vectors produced by pass 5 Test12= 5.33D-14 1.00D-09 XBig12= 2.64D-08 1.00D-05. 63 vectors produced by pass 6 Test12= 5.33D-14 1.00D-09 XBig12= 4.24D-11 4.43D-07. 3 vectors produced by pass 7 Test12= 5.33D-14 1.00D-09 XBig12= 6.93D-14 3.01D-08. 2 vectors produced by pass 8 Test12= 5.33D-14 1.00D-09 XBig12= 1.23D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 734 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.115 -1.365 412.813 23.741 9.122 201.043 419.909 -14.204 458.474 35.243 7.834 246.022 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT110984.200S 2022-01-13T19:56:49.000 -24.72514 -24.72426 -24.72338 -24.70945 -24.70919 -19.11613 -14.36534 -14.36105 -14.36025 -10.44694 -10.30444 -10.27770 -10.27688 -10.26721 -10.26197 -10.24191 -10.24078 -10.23341 -10.20667 -10.20026 -10.19692 -10.19633 -10.19257 -10.18315 -10.18160 -10.18092 -10.17880 -1.33253 -1.25367 -1.24411 -1.24203 -1.24046 -1.07029 -1.02085 -0.96535 -0.94445 -0.89130 -0.86400 -0.83159 -0.79811 -0.77508 -0.76686 -0.74549 -0.74015 -0.70595 -0.68206 -0.65839 -0.65531 -0.64130 -0.61664 -0.61176 -0.60931 -0.60226 -0.58882 -0.57799 -0.56620 -0.55709 -0.54452 -0.53258 -0.52460 -0.50338 -0.50151 -0.49571 -0.49126 -0.48612 -0.47601 -0.47101 -0.46738 -0.46412 -0.46113 -0.45751 -0.44821 -0.44772 -0.44571 -0.44024 -0.43568 -0.43017 -0.42607 -0.42120 -0.41073 -0.40210 -0.38718 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4.02176 4.02618 4.04317 4.09096 4.10133 4.10369 4.10927 4.13521 4.14426 4.17875 4.18903 4.20066 4.21556 4.34079 4.42909 4.55388 4.65318 4.79027 4.83520 4.83765 4.86476 4.90552 4.91438 4.92394 4.93566 5.10841 5.13104 5.31171 5.39235 5.79940 6.30364 6.32447 6.34410 6.35669 6.36596 6.37972 6.39216 6.39396 6.45203 6.47317 6.47741 6.66128 6.73717 6.75498 6.80756 23.50012 23.51432 23.66803 23.71615 23.84002 23.88044 23.90731 23.92122 23.94838 23.96156 23.99730 24.01763 24.05680 24.06410 24.08116 24.09589 24.16634 24.18888 35.53687 35.64870 35.70885 50.02944 66.74601 66.76187 66.76762 66.81056 66.81975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.216340 -0.209384 -0.080369 -0.132757 -0.100483 -0.366535 0.030990 0.038052 -0.039958 0.700061 0.081105 1.440543 -0.586170 0.056882 -0.676794 -0.949107 -0.395294 -0.323214 -0.914105 0.639390 -0.633084 0.079639 0.142889 -0.218650 0.655488 0.274099 -0.208427 0.159915 0.334402 0.175038 0.176049 0.180962 0.162423 0.164065 0.179034 0.190451 0.189195 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F F F O N N N C C C C C C C C C C C C C C C C C C -0.216340 -0.209384 -0.080369 -0.132757 -0.100483 -0.366535 0.365392 0.038052 -0.039958 0.700061 0.081105 1.440543 -0.426255 0.231920 -0.500744 -0.768146 -0.232871 -0.159149 -0.914105 0.639390 -0.633084 0.079639 0.321923 -0.218650 0.655488 0.464550 -0.019232 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Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C18H10F5N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pyraziflumid/octano #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 pyraziflumid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 681 A 654 A 654 1052 681 96 96 2408.4148394737 37 37 37 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 -0.0383798180 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.702554 0.000000 10.604595 10.042125 0.000000 10.991831 10.524421 2.162864 0.000000 9.782684 9.726163 2.184131 2.162390 0.000000 8.299670 8.113610 2.879764 4.319078 2.762033 0.000000 6.084157 6.235716 4.791439 5.582701 3.997074 2.297315 0.000000 6.565938 5.821918 4.471874 4.704181 4.195236 3.492015 2.704629 0.000000 9.255488 8.379303 3.211364 2.594173 3.456145 4.270047 4.767782 2.765831 0.000000 4.871476 5.629695 7.007292 7.989415 6.259709 4.202030 2.435507 4.710076 7.121199 0.000000 5.966496 6.508566 5.726845 6.717911 4.902530 2.921366 1.416094 4.074660 6.144076 1.410583 0.000000 3.646466 4.141675 7.501672 8.346408 6.881963 4.902470 2.890060 4.346239 7.023999 1.488331 2.537136 0.000000 5.291291 6.417431 8.053855 9.130138 7.266366 5.184063 3.704955 6.103693 8.451643 1.400437 2.414040 2.496145 0.000000 7.168766 7.876200 5.709036 6.810818 4.788608 2.974221 2.445498 5.109514 6.758753 2.436399 1.398730 3.813670 2.781302 0.000000 2.370804 3.634392 8.692142 9.326002 7.882700 6.160195 3.987703 5.184752 7.908757 2.500738 3.645606 1.401816 3.071236 4.829945 0.000000 4.117155 3.637075 7.097968 8.035173 6.848506 4.747515 3.057927 3.756850 6.432224 2.519469 3.158914 1.402340 3.616136 4.486968 2.415250 0.000000 6.615779 7.796878 8.042897 9.201062 7.194043 5.216576 4.210054 6.837602 8.908648 2.434380 2.795485 3.786065 1.391437 2.414611 4.412315 4.817078 0.000000 7.447246 8.436493 6.960674 8.128669 6.062017 4.257814 3.715472 6.411276 8.147893 2.808947 2.417919 4.296772 2.407322 1.390982 5.138385 5.165632 1.394079 0.000000 7.283471 7.100155 3.448869 4.409552 2.960471 1.225473 1.355743 2.420598 3.790144 3.655952 2.478120 4.099893 4.849882 3.037911 5.265530 3.936729 5.160432 4.406833 0.000000 7.495031 6.974184 3.242031 3.673366 2.936863 2.389655 2.398332 1.337350 2.385463 4.754701 3.770681 4.804113 6.070919 4.495281 5.813223 4.383192 6.546410 5.869867 1.514492 0.000000 8.806999 8.187102 2.394278 2.372070 2.385951 2.982228 3.682249 2.373361 1.330614 6.090902 4.996140 6.207301 7.364322 5.492715 7.196850 5.755985 7.710831 6.880137 2.578360 1.404550 0.000000 1.354205 2.363601 9.396262 9.929073 8.709952 7.060432 4.912367 5.465654 8.211096 3.767171 4.832004 2.406192 4.385104 6.102976 1.382119 2.763102 5.753646 6.488038 6.076665 6.347412 7.696359 0.000000 3.631054 2.376363 7.963942 8.744356 7.803819 5.890434 4.215524 4.157460 6.817488 3.800431 4.497292 2.432773 4.798813 5.853920 2.798386 1.392381 6.084743 6.526137 4.992042 5.091331 6.388228 2.404892 0.000000 2.362660 1.353646 9.073051 9.664682 8.676850 6.948585 5.008915 5.012999 7.711718 4.276358 5.179328 2.788250 5.100232 6.536005 2.410187 2.393003 6.470009 7.083521 5.964033 6.034176 7.335685 1.388049 1.383366 0.000000 9.985223 9.559974 1.350138 1.347688 1.350549 2.978333 4.351953 3.796852 2.405249 6.730470 5.452369 7.139787 7.860269 5.567266 8.194403 6.838997 7.942667 6.899366 3.116610 2.590056 1.526936 8.862759 7.645157 8.617981 0.000000 7.134889 6.071515 4.935556 4.790200 4.852364 4.615557 4.026808 1.329015 2.372323 5.960840 5.396086 5.426173 7.360820 6.429101 6.111398 4.706418 8.147302 7.737449 3.650371 2.291844 2.673441 6.147229 4.770785 5.528259 4.195608 0.000000 8.512598 7.424267 4.403760 3.902909 4.557833 4.927765 4.899839 2.370560 1.330547 7.065149 6.308244 6.691888 8.450795 7.157374 7.442178 5.983291 9.101391 8.522982 4.194547 2.685886 2.280281 7.533833 6.113099 6.916164 3.641809 1.394525 0.000000 4.804791 6.099553 9.031930 10.096347 8.284223 6.168593 4.574230 6.764323 9.252759 2.143516 3.394099 2.676560 1.084286 3.865536 2.865501 3.803882 2.148714 3.390995 5.766597 6.892218 8.232044 4.048758 4.773085 4.863800 8.828608 7.958562 9.133905 0.000000 5.339699 5.430266 5.335922 5.867743 4.510028 3.146208 1.014239 2.233179 4.668095 2.621845 2.084872 2.561447 3.989730 3.303126 3.462247 2.659039 4.743048 4.466267 2.009282 2.435563 3.793360 4.206672 3.597728 4.265321 4.738415 3.479367 4.541344 4.695953 0.000000 8.032824 8.617570 4.927793 6.013081 3.931339 2.461570 2.668169 5.090343 6.309839 3.412253 2.148343 4.682670 3.861880 1.080798 5.729761 5.202831 3.395185 2.149290 2.802170 4.229892 4.997184 6.952799 6.543846 7.303888 4.815943 6.361024 6.892653 4.946150 3.617403 0.000000 2.595094 4.491595 9.210682 9.775093 8.194148 6.613735 4.424380 5.907514 8.552042 2.731452 3.877822 2.173172 2.928973 4.858985 1.083297 3.409741 4.143256 4.968316 5.767179 6.421004 7.776051 2.129179 3.881265 3.381948 8.661873 6.873590 8.163594 2.634133 3.992826 5.789557 0.000000 5.199826 4.511700 6.309837 7.454405 6.314595 4.010597 2.792305 3.490251 5.954456 2.733281 2.993950 2.156074 3.853646 4.202990 3.398621 1.082772 4.850154 4.987046 3.368869 3.900319 5.214082 3.845811 2.140121 3.370973 6.215056 4.502440 5.644348 4.228495 2.672600 4.795130 4.312532 0.000000 7.147177 8.489204 9.016294 10.209714 8.170212 6.219080 5.293968 7.914516 9.985898 3.412208 3.879529 4.644452 2.148935 3.398972 5.102133 5.700708 1.084059 2.156467 6.228043 7.626969 8.778097 6.406240 6.905654 7.199651 8.958859 9.220545 10.184670 2.473743 5.807995 4.294138 4.708106 5.774110 0.000000 8.482875 9.520329 7.232556 8.428321 6.319431 4.740013 4.585381 7.249761 8.749155 3.893088 3.396506 5.380907 3.393335 2.142919 6.198058 6.224144 2.155497 1.084163 5.091044 6.570655 7.443841 7.556516 7.593572 8.167445 7.252847 8.567328 9.248147 4.291639 5.401616 2.468854 5.964790 5.981814 2.491235 0.000000 4.494886 2.610131 7.956617 8.773309 8.060519 6.158542 4.783323 4.234416 6.687036 4.683375 5.224189 3.421946 5.710329 6.552877 3.881424 2.166125 6.941962 7.299870 5.317102 5.224765 6.405468 3.380887 1.083238 2.134023 7.721763 4.632501 5.898532 5.717696 4.202181 7.153546 4.964099 2.487366 7.774167 8.341891 0.000000 6.640815 5.364358 6.005487 5.829789 5.897919 5.521221 4.622018 2.068802 3.355450 6.244658 5.906496 5.465340 7.633209 7.066470 5.961665 4.677876 8.560506 8.308553 4.487396 3.265947 3.757408 5.758021 4.431545 5.026814 5.277985 1.084453 2.166749 8.103150 3.901964 7.127789 6.773258 4.658523 9.609898 9.207006 4.216441 0.000000 9.121619 7.857923 5.195583 4.481721 5.463717 5.983651 5.956505 3.353703 2.069228 8.063270 7.362834 7.589529 9.457361 8.237520 8.259770 6.817299 10.151940 9.599954 5.276132 3.769403 3.254990 8.216494 6.778958 7.514630 4.473983 2.166454 1.084036 10.099104 5.538918 7.974023 9.004864 6.519866 11.234012 10.331478 6.459075 2.523475 0.000000 C18H10F5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3529,-1.5469,1.3864;4.4964,-3.31,-.4742;-4.7478,.57,-1.0533;-5.5594,-.4288,.685;-4.0543,1.1014,.9485;-2.0267,1.4975,-.8847;-.135,.8072,.2211;-1.0782,-1.7234,.0746;-3.7924,-2.2507,.1483;2.0868,1.7618,-.0685;.6957,1.9448,.0761;2.7004,.4098,-.1731;2.9056,2.8969,-.1173;.1573,3.2339,.1453;3.7541,.0551,.6807;2.2665,-.5137,-1.135;2.37,4.1796,-.0551;.9915,4.3446,.0712;-1.3913,.6527,-.2646;-1.9648,-.7258,-.0109;-3.3392,-1.0016,.0774;4.3396,-1.1912,.5614;2.8632,-1.7668,-1.2475;3.8989,-2.0981,-.3924;-4.4237,.0702,.1583;-1.5316,-2.9693,.1669;-2.9001,-3.2375,.1639;3.9754,2.7624,-.2317;.2944,-.0371,.5837;-.9085,3.3602,.2725;4.1167,.7341,1.443;1.4626,-.2497,-1.8106;3.0239,5.0425,-.1092;.5613,5.3383,.1242;2.539,-2.4849,-1.9909;-.8004,-3.7667,.2417;-3.2759,-4.2539,.1949; 0.2766442 0.1149817 0.0856152 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= 654 RedAO= T EigKep= 1.07D-06 NBF= 654 NBsUse= 651 1.00D-06 EigRej= 8.26D-07 NBFU= 651 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= 672 672 672 672 672 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08656213944 -1431.08656214 1 1.425931177375e+03 -8.175247287932e+03 2.909850470456e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781828 LenY= 4245317386 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. PT984.400S 2022-01-13T19:57:34.000 -24.72514 -24.72426 -24.72338 -24.70945 -24.70919 -19.11613 -14.36534 -14.36105 -14.36025 -10.44694 -10.30444 -10.27770 -10.27688 -10.26721 -10.26197 -10.24191 -10.24078 -10.23341 -10.20667 -10.20026 -10.19692 -10.19633 -10.19257 -10.18315 -10.18160 -10.18092 -10.17880 -1.33253 -1.25367 -1.24411 -1.24203 -1.24046 -1.07029 -1.02085 -0.96535 -0.94445 -0.89130 -0.86400 -0.83159 -0.79811 -0.77508 -0.76686 -0.74549 -0.74015 -0.70595 -0.68206 -0.65839 -0.65531 -0.64130 -0.61664 -0.61176 -0.60931 -0.60226 -0.58882 -0.57799 -0.56620 -0.55709 -0.54452 -0.53258 -0.52460 -0.50338 -0.50151 -0.49571 -0.49126 -0.48612 -0.47601 -0.47101 -0.46738 -0.46412 -0.46113 -0.45751 -0.44821 -0.44772 -0.44571 -0.44024 -0.43568 -0.43017 -0.42607 -0.42120 -0.41073 -0.40210 -0.38718 -0.38000 -0.37432 -0.36429 -0.36216 -0.35796 -0.34308 -0.31863 -0.30768 -0.29970 -0.28449 -0.27738 -0.27212 -0.25386 -0.23753 -0.09008 -0.08104 -0.04428 -0.03139 -0.02269 -0.00358 -0.00069 0.00652 0.01325 0.02160 0.02183 0.02759 0.02898 0.03185 0.04184 0.04464 0.04646 0.05008 0.05196 0.05685 0.05816 0.06661 0.07169 0.07343 0.07871 0.08017 0.08642 0.09040 0.09229 0.09472 0.09630 0.09906 0.10617 0.10701 0.11009 0.11428 0.11951 0.12238 0.12431 0.12520 0.12864 0.13357 0.13631 0.13914 0.14044 0.14239 0.15001 0.15265 0.15432 0.15985 0.16185 0.16369 0.16926 0.17143 0.17266 0.17487 0.17962 0.18275 0.18413 0.18730 0.19032 0.19262 0.19428 0.19520 0.19763 0.20072 0.20288 0.20481 0.20697 0.21063 0.21600 0.21891 0.22143 0.22220 0.22278 0.22627 0.22716 0.23334 0.23718 0.24107 0.24369 0.24438 0.24685 0.24922 0.25440 0.25510 0.25672 0.25905 0.26314 0.26520 0.26830 0.27210 0.27474 0.27685 0.27925 0.28295 0.28728 0.29008 0.29326 0.29470 0.29668 0.30053 0.30302 0.30875 0.31145 0.31412 0.31578 0.32055 0.32285 0.32592 0.32908 0.33515 0.33851 0.34208 0.34498 0.34518 0.34885 0.35163 0.35372 0.35616 0.35977 0.36588 0.37157 0.37222 0.37779 0.37847 0.38512 0.38624 0.39186 0.39412 0.39596 0.40161 0.40481 0.41246 0.41723 0.42316 0.42967 0.43489 0.43937 0.44081 0.44620 0.45712 0.46600 0.47810 0.48834 0.50048 0.51069 0.51318 0.52320 0.52683 0.53259 0.53731 0.53950 0.54303 0.54906 0.55856 0.56250 0.56952 0.57776 0.58091 0.58714 0.59071 0.59513 0.60363 0.60524 0.61233 0.61431 0.61777 0.62645 0.62931 0.64019 0.64484 0.65065 0.65674 0.66168 0.66526 0.67095 0.67659 0.68135 0.68902 0.69290 0.69455 0.69861 0.70661 0.71284 0.71562 0.71714 0.72190 0.72436 0.72793 0.73821 0.74060 0.75083 0.75209 0.75577 0.76163 0.77818 0.78277 0.78884 0.79271 0.79859 0.80271 0.81634 0.82731 0.83518 0.84116 0.84660 0.85375 0.85684 0.86197 0.86458 0.86911 0.87750 0.88142 0.88848 0.89695 0.90558 0.91688 0.92106 0.93750 0.94175 0.94977 0.95451 0.96096 0.96661 0.97174 0.97557 0.97659 0.98489 0.99151 1.00601 1.01633 1.02491 1.02600 1.03270 1.03425 1.04115 1.05096 1.05705 1.06551 1.07178 1.08512 1.09383 1.09517 1.10185 1.11428 1.12439 1.13306 1.14102 1.15604 1.16671 1.16738 1.17266 1.20909 1.21419 1.22676 1.22926 1.25763 1.26643 1.28765 1.29391 1.29951 1.31463 1.32040 1.33458 1.34724 1.36123 1.37598 1.39704 1.41088 1.41841 1.42223 1.42662 1.42938 1.43951 1.44400 1.44822 1.45543 1.46387 1.47001 1.48122 1.49280 1.49408 1.49913 1.50264 1.50819 1.51741 1.52258 1.52499 1.53442 1.53766 1.54289 1.54615 1.55309 1.56689 1.56900 1.57357 1.57565 1.58945 1.59511 1.60056 1.61248 1.62561 1.62872 1.63370 1.65082 1.65432 1.66211 1.67074 1.69802 1.69974 1.70525 1.70908 1.71130 1.73427 1.73802 1.74232 1.75294 1.76568 1.76671 1.78456 1.78824 1.79583 1.81457 1.82448 1.82741 1.84230 1.84973 1.86159 1.87476 1.88134 1.90273 1.91087 1.92168 1.93007 1.93244 1.93852 1.94713 1.95557 1.96640 1.97124 1.97341 1.99119 1.99754 2.00302 2.00763 2.01306 2.01742 2.02571 2.03582 2.03999 2.04984 2.05214 2.06983 2.07511 2.09358 2.10473 2.11961 2.12438 2.13709 2.15377 2.18083 2.21242 2.22411 2.23711 2.25959 2.26867 2.27483 2.27739 2.31116 2.31728 2.32201 2.33919 2.35838 2.36036 2.37488 2.38992 2.41797 2.43680 2.45267 2.46521 2.48234 2.50059 2.55273 2.58345 2.59050 2.59662 2.60483 2.61461 2.62087 2.63756 2.65801 2.69474 2.70324 2.70490 2.71474 2.73052 2.73388 2.74595 2.75295 2.76017 2.76634 2.76803 2.78248 2.78733 2.78835 2.79521 2.80610 2.81677 2.82440 2.83096 2.84238 2.84551 2.86197 2.86318 2.87889 2.88816 2.89262 2.90167 2.90743 2.92621 2.93201 2.93562 2.94324 2.94980 2.96267 2.98354 2.99435 2.99754 3.01999 3.02856 3.04309 3.09614 3.10780 3.11154 3.12171 3.15704 3.18051 3.20437 3.22152 3.23775 3.26161 3.27828 3.34638 3.35571 3.36671 3.39254 3.40234 3.40743 3.42564 3.44240 3.51678 3.53028 3.54992 3.58325 3.58673 3.62201 3.63151 3.66384 3.68208 3.70525 3.72809 3.74173 3.75003 3.75237 3.76319 3.76572 3.77166 3.77722 3.78527 3.81125 3.84202 3.84305 3.86413 3.87271 3.88732 3.91184 3.91863 3.93172 3.94075 3.96138 3.97606 3.99332 4.02176 4.02618 4.04317 4.09096 4.10133 4.10369 4.10927 4.13521 4.14426 4.17875 4.18903 4.20066 4.21556 4.34079 4.42909 4.55388 4.65318 4.79027 4.83520 4.83765 4.86476 4.90552 4.91438 4.92394 4.93566 5.10841 5.13104 5.31171 5.39235 5.79940 6.30364 6.32447 6.34410 6.35669 6.36596 6.37972 6.39216 6.39396 6.45203 6.47317 6.47741 6.66128 6.73717 6.75498 6.80756 23.50012 23.51432 23.66803 23.71615 23.84002 23.88044 23.90731 23.92122 23.94838 23.96156 23.99730 24.01763 24.05680 24.06410 24.08116 24.09589 24.16634 24.18888 35.53687 35.64870 35.70885 50.02944 66.74601 66.76187 66.76762 66.81056 66.81975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.216340 -0.209384 -0.080369 -0.132757 -0.100483 -0.366535 0.030990 0.038052 -0.039957 0.700060 0.081105 1.440543 -0.586170 0.056882 -0.676794 -0.949107 -0.395294 -0.323214 -0.914105 0.639390 -0.633084 0.079639 0.142889 -0.218650 0.655488 0.274099 -0.208427 0.159915 0.334402 0.175038 0.176050 0.180962 0.162423 0.164065 0.179034 0.190451 0.189195 -0.00000 3.4081 -3.1228 0.8942 4.7081 -190.6568 -132.9324 -153.8169 27.0460 -6.3801 6.2959 -31.5214 26.2029 5.3185 27.0460 -6.3801 6.2959 21.2752 -28.3654 5.8708 -51.3530 62.9359 -8.0073 -11.6110 -27.0197 7.8389 3.5972 -10458.1249 -3706.5636 -489.0153 207.7617 -47.7840 190.4319 -3.2016 9.5670 15.5107 -2322.3465 -1671.9452 -851.3755 68.8000 -25.7459 -68.4535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-01-13T00:00:00.000 0 Wavefunction pyraziflumid CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1431.0865621 RMSD=5.911e-09 Dipole=-1.3049395,1.26181,0.368841 Quadrupole=-22.3025007,18.4627479,3.8397528,20.9529058,5.0361422,-5.4802624 PG=C01 [X(C18H10F5N3O1)] 0 -5.3544373257 1.6429756818 1.4176124967 0 -4.5063615746 3.3641286653 -0.4855949399 0 4.6348291482 -0.723874243 -1.2413364532 0 5.5105235199 0.2780059592 0.4637661889 0 3.9797873368 -1.2155133864 0.7834201911 0 1.8993630047 -1.5895005864 -0.9944417528 0 0.0509512233 -0.8445642013 0.1484064707 0 1.0446146172 1.662826615 -0.0531965055 0 3.7704589367 2.1314361425 -0.0526715328 0 -2.1974396997 -1.7538161082 -0.074515989 0 -0.8073947373 -1.965471466 0.0382675215 0 -2.7840581874 -0.3901371478 -0.1812356747 0 -3.0414429901 -2.871258357 -0.0888774965 0 -0.2954098485 -3.2651154699 0.1106723552 0 -3.8084403145 -0.0020947159 0.69349427 0 -2.3543189779 0.5119093369 -1.1652045532 0 -2.532242706 -4.1645229333 -0.0234662613 0 -1.1549087532 -4.3580614946 0.0711427589 0 1.2979012922 -0.7235753271 -0.3697799947 0 1.9070657503 0.645111461 -0.1477419186 0 3.288832445 0.8918245475 -0.0966189647 0 -4.3697529319 1.2551221763 0.5727237736 0 -2.9264190994 1.7762215153 -1.2789645484 0 -3.9332883935 2.1405534406 -0.4030781 0 4.3516278175 -0.2024202922 -0.0285889357 0 1.5268589484 2.8995383849 0.0121061649 0 2.9003163283 3.137709504 -0.0277736903 0 -4.110614368 -2.7148342232 -0.1787625227 0 -0.3510546181 0.0132232663 0.5107226875 0 0.7702668864 -3.413121719 0.2133976285 0 -4.1666263588 -0.6636572704 1.4729617388 0 -1.5732458007 0.2221650719 -1.8568467533 0 -3.2057246358 -5.01356305 -0.0506037068 0 -0.7450805139 -5.3602658702 0.126257557 0 -2.6053040129 2.4779613205 -2.0391300344 0 0.815070361 3.7135359759 0.0945915291 0 3.2986408089 4.1458725368 -0.0189417523 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C18H10F5N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3544,1.643,1.4176;-4.5064,3.3641,-.4856;4.6348,-.7239,-1.2413;5.5105,.278,.4638;3.9798,-1.2155,.7834;1.8994,-1.5895,-.9944;.051,-.8446,.1484;1.0446,1.6628,-.0532;3.7705,2.1314,-.0527;-2.1974,-1.7538,-.0745;-.8074,-1.9655,.0383;-2.7841,-.3901,-.1812;-3.0414,-2.8713,-.0889;-.2954,-3.2651,.1107;-3.8084,-.0021,.6935;-2.3543,.5119,-1.1652;-2.5322,-4.1645,-.0235;-1.1549,-4.3581,.0711;1.2979,-.7236,-.3698;1.9071,.6451,-.1477;3.2888,.8918,-.0966;-4.3698,1.2551,.5727;-2.9264,1.7762,-1.279;-3.9333,2.1406,-.4031;4.3516,-.2024,-.0286;1.5269,2.8995,.0121;2.9003,3.1377,-.0278;-4.1106,-2.7148,-.1788;-.3511,.0132,.5107;.7703,-3.4131,.2134;-4.1666,-.6637,1.473;-1.5732,.2222,-1.8568;-3.2057,-5.0136,-.0506;-.7451,-5.3603,.1263;-2.6053,2.478,-2.0391;.8151,3.7135,.0946;3.2986,4.1459,-.0189; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pyraziflumid/octano #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 pyraziflumid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 681 A 654 A 654 1052 681 96 96 2408.4148394737 37 37 37 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 -0.0383798180 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.702554 0.000000 10.604595 10.042125 0.000000 10.991831 10.524421 2.162864 0.000000 9.782684 9.726163 2.184131 2.162390 0.000000 8.299670 8.113610 2.879764 4.319078 2.762033 0.000000 6.084157 6.235716 4.791439 5.582701 3.997074 2.297315 0.000000 6.565938 5.821918 4.471874 4.704181 4.195236 3.492015 2.704629 0.000000 9.255488 8.379303 3.211364 2.594173 3.456145 4.270047 4.767782 2.765831 0.000000 4.871476 5.629695 7.007292 7.989415 6.259709 4.202030 2.435507 4.710076 7.121199 0.000000 5.966496 6.508566 5.726845 6.717911 4.902530 2.921366 1.416094 4.074660 6.144076 1.410583 0.000000 3.646466 4.141675 7.501672 8.346408 6.881963 4.902470 2.890060 4.346239 7.023999 1.488331 2.537136 0.000000 5.291291 6.417431 8.053855 9.130138 7.266366 5.184063 3.704955 6.103693 8.451643 1.400437 2.414040 2.496145 0.000000 7.168766 7.876200 5.709036 6.810818 4.788608 2.974221 2.445498 5.109514 6.758753 2.436399 1.398730 3.813670 2.781302 0.000000 2.370804 3.634392 8.692142 9.326002 7.882700 6.160195 3.987703 5.184752 7.908757 2.500738 3.645606 1.401816 3.071236 4.829945 0.000000 4.117155 3.637075 7.097968 8.035173 6.848506 4.747515 3.057927 3.756850 6.432224 2.519469 3.158914 1.402340 3.616136 4.486968 2.415250 0.000000 6.615779 7.796878 8.042897 9.201062 7.194043 5.216576 4.210054 6.837602 8.908648 2.434380 2.795485 3.786065 1.391437 2.414611 4.412315 4.817078 0.000000 7.447246 8.436493 6.960674 8.128669 6.062017 4.257814 3.715472 6.411276 8.147893 2.808947 2.417919 4.296772 2.407322 1.390982 5.138385 5.165632 1.394079 0.000000 7.283471 7.100155 3.448869 4.409552 2.960471 1.225473 1.355743 2.420598 3.790144 3.655952 2.478120 4.099893 4.849882 3.037911 5.265530 3.936729 5.160432 4.406833 0.000000 7.495031 6.974184 3.242031 3.673366 2.936863 2.389655 2.398332 1.337350 2.385463 4.754701 3.770681 4.804113 6.070919 4.495281 5.813223 4.383192 6.546410 5.869867 1.514492 0.000000 8.806999 8.187102 2.394278 2.372070 2.385951 2.982228 3.682249 2.373361 1.330614 6.090902 4.996140 6.207301 7.364322 5.492715 7.196850 5.755985 7.710831 6.880137 2.578360 1.404550 0.000000 1.354205 2.363601 9.396262 9.929073 8.709952 7.060432 4.912367 5.465654 8.211096 3.767171 4.832004 2.406192 4.385104 6.102976 1.382119 2.763102 5.753646 6.488038 6.076665 6.347412 7.696359 0.000000 3.631054 2.376363 7.963942 8.744356 7.803819 5.890434 4.215524 4.157460 6.817488 3.800431 4.497292 2.432773 4.798813 5.853920 2.798386 1.392381 6.084743 6.526137 4.992042 5.091331 6.388228 2.404892 0.000000 2.362660 1.353646 9.073051 9.664682 8.676850 6.948585 5.008915 5.012999 7.711718 4.276358 5.179328 2.788250 5.100232 6.536005 2.410187 2.393003 6.470009 7.083521 5.964033 6.034176 7.335685 1.388049 1.383366 0.000000 9.985223 9.559974 1.350138 1.347688 1.350549 2.978333 4.351953 3.796852 2.405249 6.730470 5.452369 7.139787 7.860269 5.567266 8.194403 6.838997 7.942667 6.899366 3.116610 2.590056 1.526936 8.862759 7.645157 8.617981 0.000000 7.134889 6.071515 4.935556 4.790200 4.852364 4.615557 4.026808 1.329015 2.372323 5.960840 5.396086 5.426173 7.360820 6.429101 6.111398 4.706418 8.147302 7.737449 3.650371 2.291844 2.673441 6.147229 4.770785 5.528259 4.195608 0.000000 8.512598 7.424267 4.403760 3.902909 4.557833 4.927765 4.899839 2.370560 1.330547 7.065149 6.308244 6.691888 8.450795 7.157374 7.442178 5.983291 9.101391 8.522982 4.194547 2.685886 2.280281 7.533833 6.113099 6.916164 3.641809 1.394525 0.000000 4.804791 6.099553 9.031930 10.096347 8.284223 6.168593 4.574230 6.764323 9.252759 2.143516 3.394099 2.676560 1.084286 3.865536 2.865501 3.803882 2.148714 3.390995 5.766597 6.892218 8.232044 4.048758 4.773085 4.863800 8.828608 7.958562 9.133905 0.000000 5.339699 5.430266 5.335922 5.867743 4.510028 3.146208 1.014239 2.233179 4.668095 2.621845 2.084872 2.561447 3.989730 3.303126 3.462247 2.659039 4.743048 4.466267 2.009282 2.435563 3.793360 4.206672 3.597728 4.265321 4.738415 3.479367 4.541344 4.695953 0.000000 8.032824 8.617570 4.927793 6.013081 3.931339 2.461570 2.668169 5.090343 6.309839 3.412253 2.148343 4.682670 3.861880 1.080798 5.729761 5.202831 3.395185 2.149290 2.802170 4.229892 4.997184 6.952799 6.543846 7.303888 4.815943 6.361024 6.892653 4.946150 3.617403 0.000000 2.595094 4.491595 9.210682 9.775093 8.194148 6.613735 4.424380 5.907514 8.552042 2.731452 3.877822 2.173172 2.928973 4.858985 1.083297 3.409741 4.143256 4.968316 5.767179 6.421004 7.776051 2.129179 3.881265 3.381948 8.661873 6.873590 8.163594 2.634133 3.992826 5.789557 0.000000 5.199826 4.511700 6.309837 7.454405 6.314595 4.010597 2.792305 3.490251 5.954456 2.733281 2.993950 2.156074 3.853646 4.202990 3.398621 1.082772 4.850154 4.987046 3.368869 3.900319 5.214082 3.845811 2.140121 3.370973 6.215056 4.502440 5.644348 4.228495 2.672600 4.795130 4.312532 0.000000 7.147177 8.489204 9.016294 10.209714 8.170212 6.219080 5.293968 7.914516 9.985898 3.412208 3.879529 4.644452 2.148935 3.398972 5.102133 5.700708 1.084059 2.156467 6.228043 7.626969 8.778097 6.406240 6.905654 7.199651 8.958859 9.220545 10.184670 2.473743 5.807995 4.294138 4.708106 5.774110 0.000000 8.482875 9.520329 7.232556 8.428321 6.319431 4.740013 4.585381 7.249761 8.749155 3.893088 3.396506 5.380907 3.393335 2.142919 6.198058 6.224144 2.155497 1.084163 5.091044 6.570655 7.443841 7.556516 7.593572 8.167445 7.252847 8.567328 9.248147 4.291639 5.401616 2.468854 5.964790 5.981814 2.491235 0.000000 4.494886 2.610131 7.956617 8.773309 8.060519 6.158542 4.783323 4.234416 6.687036 4.683375 5.224189 3.421946 5.710329 6.552877 3.881424 2.166125 6.941962 7.299870 5.317102 5.224765 6.405468 3.380887 1.083238 2.134023 7.721763 4.632501 5.898532 5.717696 4.202181 7.153546 4.964099 2.487366 7.774167 8.341891 0.000000 6.640815 5.364358 6.005487 5.829789 5.897919 5.521221 4.622018 2.068802 3.355450 6.244658 5.906496 5.465340 7.633209 7.066470 5.961665 4.677876 8.560506 8.308553 4.487396 3.265947 3.757408 5.758021 4.431545 5.026814 5.277985 1.084453 2.166749 8.103150 3.901964 7.127789 6.773258 4.658523 9.609898 9.207006 4.216441 0.000000 9.121619 7.857923 5.195583 4.481721 5.463717 5.983651 5.956505 3.353703 2.069228 8.063270 7.362834 7.589529 9.457361 8.237520 8.259770 6.817299 10.151940 9.599954 5.276132 3.769403 3.254990 8.216494 6.778958 7.514630 4.473983 2.166454 1.084036 10.099104 5.538918 7.974023 9.004864 6.519866 11.234012 10.331478 6.459075 2.523475 0.000000 C18H10F5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3529,-1.5469,1.3864;4.4964,-3.31,-.4742;-4.7478,.57,-1.0533;-5.5594,-.4288,.685;-4.0543,1.1014,.9485;-2.0267,1.4975,-.8847;-.135,.8072,.2211;-1.0782,-1.7234,.0746;-3.7924,-2.2507,.1483;2.0868,1.7618,-.0685;.6957,1.9448,.0761;2.7004,.4098,-.1731;2.9056,2.8969,-.1173;.1573,3.2339,.1453;3.7541,.0551,.6807;2.2665,-.5137,-1.135;2.37,4.1796,-.0551;.9915,4.3446,.0712;-1.3913,.6527,-.2646;-1.9648,-.7258,-.0109;-3.3392,-1.0016,.0774;4.3396,-1.1912,.5614;2.8632,-1.7668,-1.2475;3.8989,-2.0981,-.3924;-4.4237,.0702,.1583;-1.5316,-2.9693,.1669;-2.9001,-3.2375,.1639;3.9754,2.7624,-.2317;.2944,-.0371,.5837;-.9085,3.3602,.2725;4.1167,.7341,1.443;1.4626,-.2497,-1.8106;3.0239,5.0425,-.1092;.5613,5.3383,.1242;2.539,-2.4849,-1.9909;-.8004,-3.7667,.2417;-3.2759,-4.2539,.1949; 0.2766442 0.1149817 0.0856152 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= 654 RedAO= T EigKep= 1.07D-06 NBF= 654 NBsUse= 651 1.00D-06 EigRej= 8.26D-07 NBFU= 651 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= 672 672 672 672 672 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08656213944 -1431.08656214 1 1.425931177375e+03 -8.175247287932e+03 2.909850470456e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781828 LenY= 4245317386 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.4517 359.19 0.0774 0.000 96 97 0.70291 -1430.95971321 2 Singlet-A 3.7282 332.56 0.1053 0.000 96 98 0.70087 3 Singlet-A 3.8585 321.32 0.0094 0.000 92 97 0.13140 93 97 -0.44676 95 97 0.50662 4 Singlet-A 3.9924 310.55 0.0230 0.000 91 97 -0.10524 92 97 -0.14409 93 97 0.46871 95 97 0.47178 5 Singlet-A 4.1071 301.88 0.0044 0.000 91 98 -0.10563 92 98 -0.15542 93 98 0.49795 95 97 0.10075 95 98 -0.42717 6 Singlet-A 4.2587 291.13 0.0234 0.000 91 98 -0.10470 92 98 -0.12751 93 98 0.39127 95 98 0.53892 7 Singlet-A 4.4158 280.78 0.0045 0.000 90 97 0.10205 91 97 0.16395 93 97 0.10996 94 97 0.65328 8 Singlet-A 4.5788 270.78 0.0223 0.000 90 97 0.23803 90 98 0.10879 91 97 0.45360 91 98 0.16757 92 97 0.27213 93 97 0.12168 94 97 -0.24051 96 99 -0.15068 9 Singlet-A 4.6101 268.94 0.1461 0.000 92 97 0.14969 94 98 0.14686 95 99 -0.13913 96 99 0.61286 96 101 0.11102 10 Singlet-A 4.7098 263.25 0.0106 0.000 92 97 -0.13806 93 98 0.10147 94 98 0.64830 96 99 -0.10085 96 100 -0.10894 PT37408.700S 2022-01-13T20:23:39.000 -24.72514 -24.72426 -24.72338 -24.70945 -24.70919 -19.11613 -14.36534 -14.36105 -14.36025 -10.44694 -10.30444 -10.27770 -10.27688 -10.26721 -10.26197 -10.24191 -10.24078 -10.23341 -10.20667 -10.20026 -10.19692 -10.19633 -10.19257 -10.18315 -10.18160 -10.18092 -10.17880 -1.33253 -1.25367 -1.24411 -1.24203 -1.24046 -1.07029 -1.02085 -0.96535 -0.94445 -0.89130 -0.86400 -0.83159 -0.79811 -0.77508 -0.76686 -0.74549 -0.74015 -0.70595 -0.68206 -0.65839 -0.65531 -0.64130 -0.61664 -0.61176 -0.60931 -0.60226 -0.58882 -0.57799 -0.56620 -0.55709 -0.54452 -0.53258 -0.52460 -0.50338 -0.50151 -0.49571 -0.49126 -0.48612 -0.47601 -0.47101 -0.46738 -0.46412 -0.46113 -0.45751 -0.44821 -0.44772 -0.44571 -0.44024 -0.43568 -0.43017 -0.42607 -0.42120 -0.41073 -0.40210 -0.38718 -0.38000 -0.37432 -0.36429 -0.36216 -0.35796 -0.34308 -0.31863 -0.30768 -0.29970 -0.28449 -0.27738 -0.27212 -0.25386 -0.23753 -0.09008 -0.08104 -0.04428 -0.03139 -0.02269 -0.00358 -0.00069 0.00652 0.01325 0.02160 0.02183 0.02759 0.02898 0.03185 0.04184 0.04464 0.04646 0.05008 0.05196 0.05685 0.05816 0.06661 0.07169 0.07343 0.07871 0.08017 0.08642 0.09040 0.09229 0.09472 0.09630 0.09906 0.10617 0.10701 0.11009 0.11428 0.11951 0.12238 0.12431 0.12520 0.12864 0.13357 0.13631 0.13914 0.14044 0.14239 0.15001 0.15265 0.15432 0.15985 0.16185 0.16369 0.16926 0.17143 0.17266 0.17487 0.17962 0.18275 0.18413 0.18730 0.19032 0.19262 0.19428 0.19520 0.19763 0.20072 0.20288 0.20481 0.20697 0.21063 0.21600 0.21891 0.22143 0.22220 0.22278 0.22627 0.22716 0.23334 0.23718 0.24107 0.24369 0.24438 0.24685 0.24922 0.25440 0.25510 0.25672 0.25905 0.26314 0.26520 0.26830 0.27210 0.27474 0.27685 0.27925 0.28295 0.28728 0.29008 0.29327 0.29470 0.29668 0.30053 0.30302 0.30875 0.31145 0.31412 0.31578 0.32055 0.32285 0.32592 0.32908 0.33515 0.33851 0.34208 0.34498 0.34518 0.34885 0.35163 0.35372 0.35616 0.35977 0.36588 0.37157 0.37222 0.37779 0.37847 0.38512 0.38624 0.39186 0.39412 0.39596 0.40161 0.40481 0.41246 0.41723 0.42316 0.42967 0.43489 0.43937 0.44081 0.44620 0.45712 0.46600 0.47810 0.48834 0.50048 0.51069 0.51318 0.52320 0.52683 0.53259 0.53731 0.53950 0.54303 0.54906 0.55856 0.56250 0.56952 0.57776 0.58091 0.58714 0.59071 0.59513 0.60363 0.60524 0.61233 0.61431 0.61777 0.62645 0.62931 0.64019 0.64484 0.65065 0.65674 0.66168 0.66526 0.67095 0.67659 0.68135 0.68902 0.69290 0.69455 0.69861 0.70661 0.71284 0.71562 0.71714 0.72190 0.72436 0.72793 0.73821 0.74060 0.75083 0.75209 0.75577 0.76163 0.77818 0.78277 0.78884 0.79271 0.79859 0.80271 0.81634 0.82731 0.83518 0.84116 0.84660 0.85375 0.85684 0.86197 0.86458 0.86911 0.87750 0.88142 0.88848 0.89695 0.90558 0.91688 0.92106 0.93750 0.94175 0.94977 0.95451 0.96096 0.96661 0.97174 0.97557 0.97659 0.98489 0.99151 1.00601 1.01633 1.02491 1.02600 1.03270 1.03425 1.04115 1.05096 1.05705 1.06551 1.07178 1.08512 1.09383 1.09517 1.10185 1.11428 1.12439 1.13306 1.14102 1.15604 1.16671 1.16738 1.17266 1.20909 1.21419 1.22676 1.22926 1.25763 1.26643 1.28765 1.29391 1.29951 1.31463 1.32040 1.33458 1.34724 1.36123 1.37598 1.39704 1.41088 1.41841 1.42223 1.42662 1.42938 1.43951 1.44400 1.44822 1.45543 1.46387 1.47001 1.48122 1.49280 1.49408 1.49913 1.50264 1.50819 1.51741 1.52258 1.52499 1.53442 1.53766 1.54289 1.54615 1.55309 1.56689 1.56900 1.57357 1.57565 1.58945 1.59511 1.60056 1.61248 1.62561 1.62872 1.63370 1.65082 1.65432 1.66211 1.67074 1.69802 1.69974 1.70525 1.70908 1.71130 1.73427 1.73802 1.74232 1.75294 1.76568 1.76671 1.78456 1.78824 1.79583 1.81457 1.82448 1.82741 1.84230 1.84973 1.86159 1.87476 1.88134 1.90273 1.91087 1.92168 1.93007 1.93244 1.93852 1.94713 1.95557 1.96640 1.97124 1.97341 1.99119 1.99754 2.00302 2.00763 2.01306 2.01742 2.02571 2.03582 2.03999 2.04984 2.05214 2.06983 2.07511 2.09358 2.10473 2.11961 2.12438 2.13709 2.15377 2.18083 2.21242 2.22411 2.23711 2.25959 2.26867 2.27483 2.27739 2.31116 2.31728 2.32201 2.33919 2.35838 2.36036 2.37488 2.38992 2.41797 2.43680 2.45267 2.46521 2.48234 2.50059 2.55273 2.58345 2.59050 2.59662 2.60483 2.61461 2.62087 2.63756 2.65801 2.69474 2.70324 2.70490 2.71474 2.73052 2.73388 2.74595 2.75295 2.76017 2.76634 2.76803 2.78248 2.78733 2.78835 2.79521 2.80610 2.81677 2.82440 2.83096 2.84238 2.84551 2.86197 2.86318 2.87889 2.88816 2.89262 2.90167 2.90743 2.92621 2.93201 2.93562 2.94324 2.94980 2.96267 2.98354 2.99435 2.99754 3.01999 3.02856 3.04309 3.09614 3.10780 3.11154 3.12171 3.15704 3.18051 3.20437 3.22152 3.23775 3.26161 3.27828 3.34638 3.35571 3.36671 3.39254 3.40234 3.40743 3.42564 3.44240 3.51678 3.53028 3.54992 3.58325 3.58673 3.62201 3.63151 3.66384 3.68208 3.70525 3.72809 3.74173 3.75003 3.75237 3.76319 3.76572 3.77166 3.77722 3.78527 3.81125 3.84202 3.84305 3.86413 3.87271 3.88732 3.91184 3.91863 3.93172 3.94075 3.96138 3.97606 3.99332 4.02176 4.02618 4.04317 4.09096 4.10133 4.10369 4.10927 4.13521 4.14426 4.17875 4.18903 4.20066 4.21556 4.34079 4.42909 4.55388 4.65318 4.79027 4.83520 4.83765 4.86476 4.90552 4.91438 4.92394 4.93566 5.10841 5.13104 5.31171 5.39235 5.79940 6.30364 6.32447 6.34410 6.35669 6.36596 6.37972 6.39216 6.39396 6.45203 6.47317 6.47741 6.66128 6.73717 6.75498 6.80756 23.50012 23.51432 23.66803 23.71615 23.84002 23.88044 23.90731 23.92122 23.94838 23.96156 23.99730 24.01763 24.05680 24.06410 24.08116 24.09589 24.16634 24.18888 35.53687 35.64870 35.70885 50.02944 66.74601 66.76187 66.76762 66.81056 66.81975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.216340 -0.209384 -0.080369 -0.132757 -0.100483 -0.366535 0.030990 0.038052 -0.039957 0.700060 0.081105 1.440543 -0.586170 0.056882 -0.676794 -0.949107 -0.395294 -0.323214 -0.914105 0.639390 -0.633084 0.079639 0.142889 -0.218650 0.655488 0.274099 -0.208427 0.159915 0.334402 0.175038 0.176050 0.180962 0.162423 0.164065 0.179034 0.190451 0.189195 -0.00000 3.4081 -3.1228 0.8942 4.7081 -190.6568 -132.9324 -153.8169 27.0460 -6.3801 6.2959 -31.5214 26.2029 5.3185 27.0460 -6.3801 6.2959 21.2752 -28.3654 5.8708 -51.3530 62.9359 -8.0073 -11.6110 -27.0197 7.8389 3.5972 -10458.1249 -3706.5636 -489.0153 207.7617 -47.7840 190.4319 -3.2016 9.5670 15.5107 -2322.3465 -1671.9452 -851.3755 68.8000 -25.7459 -68.4535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-01-13T00:00:00.000 0 Electronic spectrum pyraziflumid CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1431.0865621 RMSD=4.950e-09 PG=C01 [X(C18H10F5N3O1)] 0 -5.3544373257 1.6429756818 1.4176124967 0 -4.5063615746 3.3641286653 -0.4855949399 0 4.6348291482 -0.723874243 -1.2413364532 0 5.5105235199 0.2780059592 0.4637661889 0 3.9797873368 -1.2155133864 0.7834201911 0 1.8993630047 -1.5895005864 -0.9944417528 0 0.0509512233 -0.8445642013 0.1484064707 0 1.0446146172 1.662826615 -0.0531965055 0 3.7704589367 2.1314361425 -0.0526715328 0 -2.1974396997 -1.7538161082 -0.074515989 0 -0.8073947373 -1.965471466 0.0382675215 0 -2.7840581874 -0.3901371478 -0.1812356747 0 -3.0414429901 -2.871258357 -0.0888774965 0 -0.2954098485 -3.2651154699 0.1106723552 0 -3.8084403145 -0.0020947159 0.69349427 0 -2.3543189779 0.5119093369 -1.1652045532 0 -2.532242706 -4.1645229333 -0.0234662613 0 -1.1549087532 -4.3580614946 0.0711427589 0 1.2979012922 -0.7235753271 -0.3697799947 0 1.9070657503 0.645111461 -0.1477419186 0 3.288832445 0.8918245475 -0.0966189647 0 -4.3697529319 1.2551221763 0.5727237736 0 -2.9264190994 1.7762215153 -1.2789645484 0 -3.9332883935 2.1405534406 -0.4030781 0 4.3516278175 -0.2024202922 -0.0285889357 0 1.5268589484 2.8995383849 0.0121061649 0 2.9003163283 3.137709504 -0.0277736903 0 -4.110614368 -2.7148342232 -0.1787625227 0 -0.3510546181 0.0132232663 0.5107226875 0 0.7702668864 -3.413121719 0.2133976285 0 -4.1666263588 -0.6636572704 1.4729617388 0 -1.5732458007 0.2221650719 -1.8568467533 0 -3.2057246358 -5.01356305 -0.0506037068 0 -0.7450805139 -5.3602658702 0.126257557 0 -2.6053040129 2.4779613205 -2.0391300344 0 0.815070361 3.7135359759 0.0945915291 0 3.2986408089 4.1458725368 -0.0189417523 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C18H10F5N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3544,1.643,1.4176;-4.5064,3.3641,-.4856;4.6348,-.7239,-1.2413;5.5105,.278,.4638;3.9798,-1.2155,.7834;1.8994,-1.5895,-.9944;.051,-.8446,.1484;1.0446,1.6628,-.0532;3.7705,2.1314,-.0527;-2.1974,-1.7538,-.0745;-.8074,-1.9655,.0383;-2.7841,-.3901,-.1812;-3.0414,-2.8713,-.0889;-.2954,-3.2651,.1107;-3.8084,-.0021,.6935;-2.3543,.5119,-1.1652;-2.5322,-4.1645,-.0235;-1.1549,-4.3581,.0711;1.2979,-.7236,-.3698;1.9071,.6451,-.1477;3.2888,.8918,-.0966;-4.3698,1.2551,.5727;-2.9264,1.7762,-1.279;-3.9333,2.1406,-.4031;4.3516,-.2024,-.0286;1.5269,2.8995,.0121;2.9003,3.1377,-.0278;-4.1106,-2.7148,-.1788;-.3511,.0132,.5107;.7703,-3.4131,.2134;-4.1666,-.6637,1.473;-1.5732,.2222,-1.8568;-3.2057,-5.0136,-.0506;-.7451,-5.3603,.1263;-2.6053,2.478,-2.0391;.8151,3.7135,.0946;3.2986,4.1459,-.0189; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pyraziflumid/octano #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 pyraziflumid CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1305 A 1143 A 1143 1676 1305 96 96 2408.4148394737 37 37 37 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 -0.0383798180 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.702554 0.000000 10.604595 10.042125 0.000000 10.991831 10.524421 2.162864 0.000000 9.782684 9.726163 2.184131 2.162390 0.000000 8.299670 8.113610 2.879764 4.319078 2.762033 0.000000 6.084157 6.235716 4.791439 5.582701 3.997074 2.297315 0.000000 6.565938 5.821918 4.471874 4.704181 4.195236 3.492015 2.704629 0.000000 9.255488 8.379303 3.211364 2.594173 3.456145 4.270047 4.767782 2.765831 0.000000 4.871476 5.629695 7.007292 7.989415 6.259709 4.202030 2.435507 4.710076 7.121199 0.000000 5.966496 6.508566 5.726845 6.717911 4.902530 2.921366 1.416094 4.074660 6.144076 1.410583 0.000000 3.646466 4.141675 7.501672 8.346408 6.881963 4.902470 2.890060 4.346239 7.023999 1.488331 2.537136 0.000000 5.291291 6.417431 8.053855 9.130138 7.266366 5.184063 3.704955 6.103693 8.451643 1.400437 2.414040 2.496145 0.000000 7.168766 7.876200 5.709036 6.810818 4.788608 2.974221 2.445498 5.109514 6.758753 2.436399 1.398730 3.813670 2.781302 0.000000 2.370804 3.634392 8.692142 9.326002 7.882700 6.160195 3.987703 5.184752 7.908757 2.500738 3.645606 1.401816 3.071236 4.829945 0.000000 4.117155 3.637075 7.097968 8.035173 6.848506 4.747515 3.057927 3.756850 6.432224 2.519469 3.158914 1.402340 3.616136 4.486968 2.415250 0.000000 6.615779 7.796878 8.042897 9.201062 7.194043 5.216576 4.210054 6.837602 8.908648 2.434380 2.795485 3.786065 1.391437 2.414611 4.412315 4.817078 0.000000 7.447246 8.436493 6.960674 8.128669 6.062017 4.257814 3.715472 6.411276 8.147893 2.808947 2.417919 4.296772 2.407322 1.390982 5.138385 5.165632 1.394079 0.000000 7.283471 7.100155 3.448869 4.409552 2.960471 1.225473 1.355743 2.420598 3.790144 3.655952 2.478120 4.099893 4.849882 3.037911 5.265530 3.936729 5.160432 4.406833 0.000000 7.495031 6.974184 3.242031 3.673366 2.936863 2.389655 2.398332 1.337350 2.385463 4.754701 3.770681 4.804113 6.070919 4.495281 5.813223 4.383192 6.546410 5.869867 1.514492 0.000000 8.806999 8.187102 2.394278 2.372070 2.385951 2.982228 3.682249 2.373361 1.330614 6.090902 4.996140 6.207301 7.364322 5.492715 7.196850 5.755985 7.710831 6.880137 2.578360 1.404550 0.000000 1.354205 2.363601 9.396262 9.929073 8.709952 7.060432 4.912367 5.465654 8.211096 3.767171 4.832004 2.406192 4.385104 6.102976 1.382119 2.763102 5.753646 6.488038 6.076665 6.347412 7.696359 0.000000 3.631054 2.376363 7.963942 8.744356 7.803819 5.890434 4.215524 4.157460 6.817488 3.800431 4.497292 2.432773 4.798813 5.853920 2.798386 1.392381 6.084743 6.526137 4.992042 5.091331 6.388228 2.404892 0.000000 2.362660 1.353646 9.073051 9.664682 8.676850 6.948585 5.008915 5.012999 7.711718 4.276358 5.179328 2.788250 5.100232 6.536005 2.410187 2.393003 6.470009 7.083521 5.964033 6.034176 7.335685 1.388049 1.383366 0.000000 9.985223 9.559974 1.350138 1.347688 1.350549 2.978333 4.351953 3.796852 2.405249 6.730470 5.452369 7.139787 7.860269 5.567266 8.194403 6.838997 7.942667 6.899366 3.116610 2.590056 1.526936 8.862759 7.645157 8.617981 0.000000 7.134889 6.071515 4.935556 4.790200 4.852364 4.615557 4.026808 1.329015 2.372323 5.960840 5.396086 5.426173 7.360820 6.429101 6.111398 4.706418 8.147302 7.737449 3.650371 2.291844 2.673441 6.147229 4.770785 5.528259 4.195608 0.000000 8.512598 7.424267 4.403760 3.902909 4.557833 4.927765 4.899839 2.370560 1.330547 7.065149 6.308244 6.691888 8.450795 7.157374 7.442178 5.983291 9.101391 8.522982 4.194547 2.685886 2.280281 7.533833 6.113099 6.916164 3.641809 1.394525 0.000000 4.804791 6.099553 9.031930 10.096347 8.284223 6.168593 4.574230 6.764323 9.252759 2.143516 3.394099 2.676560 1.084286 3.865536 2.865501 3.803882 2.148714 3.390995 5.766597 6.892218 8.232044 4.048758 4.773085 4.863800 8.828608 7.958562 9.133905 0.000000 5.339699 5.430266 5.335922 5.867743 4.510028 3.146208 1.014239 2.233179 4.668095 2.621845 2.084872 2.561447 3.989730 3.303126 3.462247 2.659039 4.743048 4.466267 2.009282 2.435563 3.793360 4.206672 3.597728 4.265321 4.738415 3.479367 4.541344 4.695953 0.000000 8.032824 8.617570 4.927793 6.013081 3.931339 2.461570 2.668169 5.090343 6.309839 3.412253 2.148343 4.682670 3.861880 1.080798 5.729761 5.202831 3.395185 2.149290 2.802170 4.229892 4.997184 6.952799 6.543846 7.303888 4.815943 6.361024 6.892653 4.946150 3.617403 0.000000 2.595094 4.491595 9.210682 9.775093 8.194148 6.613735 4.424380 5.907514 8.552042 2.731452 3.877822 2.173172 2.928973 4.858985 1.083297 3.409741 4.143256 4.968316 5.767179 6.421004 7.776051 2.129179 3.881265 3.381948 8.661873 6.873590 8.163594 2.634133 3.992826 5.789557 0.000000 5.199826 4.511700 6.309837 7.454405 6.314595 4.010597 2.792305 3.490251 5.954456 2.733281 2.993950 2.156074 3.853646 4.202990 3.398621 1.082772 4.850154 4.987046 3.368869 3.900319 5.214082 3.845811 2.140121 3.370973 6.215056 4.502440 5.644348 4.228495 2.672600 4.795130 4.312532 0.000000 7.147177 8.489204 9.016294 10.209714 8.170212 6.219080 5.293968 7.914516 9.985898 3.412208 3.879529 4.644452 2.148935 3.398972 5.102133 5.700708 1.084059 2.156467 6.228043 7.626969 8.778097 6.406240 6.905654 7.199651 8.958859 9.220545 10.184670 2.473743 5.807995 4.294138 4.708106 5.774110 0.000000 8.482875 9.520329 7.232556 8.428321 6.319431 4.740013 4.585381 7.249761 8.749155 3.893088 3.396506 5.380907 3.393335 2.142919 6.198058 6.224144 2.155497 1.084163 5.091044 6.570655 7.443841 7.556516 7.593572 8.167445 7.252847 8.567328 9.248147 4.291639 5.401616 2.468854 5.964790 5.981814 2.491235 0.000000 4.494886 2.610131 7.956617 8.773309 8.060519 6.158542 4.783323 4.234416 6.687036 4.683375 5.224189 3.421946 5.710329 6.552877 3.881424 2.166125 6.941962 7.299870 5.317102 5.224765 6.405468 3.380887 1.083238 2.134023 7.721763 4.632501 5.898532 5.717696 4.202181 7.153546 4.964099 2.487366 7.774167 8.341891 0.000000 6.640815 5.364358 6.005487 5.829789 5.897919 5.521221 4.622018 2.068802 3.355450 6.244658 5.906496 5.465340 7.633209 7.066470 5.961665 4.677876 8.560506 8.308553 4.487396 3.265947 3.757408 5.758021 4.431545 5.026814 5.277985 1.084453 2.166749 8.103150 3.901964 7.127789 6.773258 4.658523 9.609898 9.207006 4.216441 0.000000 9.121619 7.857923 5.195583 4.481721 5.463717 5.983651 5.956505 3.353703 2.069228 8.063270 7.362834 7.589529 9.457361 8.237520 8.259770 6.817299 10.151940 9.599954 5.276132 3.769403 3.254990 8.216494 6.778958 7.514630 4.473983 2.166454 1.084036 10.099104 5.538918 7.974023 9.004864 6.519866 11.234012 10.331478 6.459075 2.523475 0.000000 C18H10F5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3529,-1.5469,1.3864;4.4964,-3.31,-.4742;-4.7478,.57,-1.0533;-5.5594,-.4288,.685;-4.0543,1.1014,.9485;-2.0267,1.4975,-.8847;-.135,.8072,.2211;-1.0782,-1.7234,.0746;-3.7924,-2.2507,.1483;2.0868,1.7618,-.0685;.6957,1.9448,.0761;2.7004,.4098,-.1731;2.9056,2.8969,-.1173;.1573,3.2339,.1453;3.7541,.0551,.6807;2.2665,-.5137,-1.135;2.37,4.1796,-.0551;.9915,4.3446,.0712;-1.3913,.6527,-.2646;-1.9648,-.7258,-.0109;-3.3392,-1.0016,.0774;4.3396,-1.1912,.5614;2.8632,-1.7668,-1.2475;3.8989,-2.0981,-.3924;-4.4237,.0702,.1583;-1.5316,-2.9693,.1669;-2.9001,-3.2375,.1639;3.9754,2.7624,-.2317;.2944,-.0371,.5837;-.9085,3.3602,.2725;4.1167,.7341,1.443;1.4626,-.2497,-1.8106;3.0239,5.0425,-.1092;.5613,5.3383,.1242;2.539,-2.4849,-1.9909;-.8004,-3.7667,.2417;-3.2759,-4.2539,.1949; 0.2766442 0.1149817 0.0856152 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= 1143 RedAO= T EigKep= 1.05D-06 NBF= 1143 NBsUse= 1137 1.00D-06 EigRej= 8.91D-07 NBFU= 1137 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= 1278 1278 1278 1278 1278 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08981478188 -1431.18181715374 -0.092002371867 -1431.18180436970 0.000012784042 -1431.18247650552 -0.000672135815 -1431.18253755432 -0.000061048807 -1431.18254124850 -0.000003694181 -1431.18254219648 -0.000000947979 -1431.18254224559 -0.000000049105 -1431.18254225793 -0.000000012346 -1431.18254225858 -0.000000000649 -1431.18254225840 0.000000000182 -1431.18254225851 -0.000000000105 -1431.18254226 12 1.425427623617e+03 -8.175471642352e+03 2.910482398514e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243284000 LenY= 4241579670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.78268 4.78500 4.80287 4.81577 4.83006 4.84860 4.85560 4.86059 4.87408 4.87892 4.90549 4.91009 4.92395 4.93040 4.94552 4.95554 4.96815 4.97030 4.97800 4.98842 4.99806 5.03039 5.03402 5.06013 5.08698 5.09951 5.13518 5.15685 5.16869 5.18354 5.19048 5.19991 5.25194 5.29274 5.32542 5.33506 5.33941 5.36378 5.40263 5.40976 5.44072 5.45244 5.51136 5.54640 5.56581 5.63880 5.65255 5.68327 5.71015 5.75538 5.86246 5.88146 5.91087 5.92478 5.93745 5.95709 5.98908 5.99734 6.10392 6.12091 6.17419 6.19472 6.21511 6.31432 6.32801 6.38222 6.39083 6.41035 6.46749 6.48102 6.51306 6.52964 6.53283 6.54150 6.55629 6.59039 6.59694 6.60074 6.61323 6.61512 6.61674 6.61892 6.62229 6.62663 6.63622 6.65594 6.67090 6.68794 6.69049 6.70252 6.71319 6.71766 6.73909 6.74287 6.75294 6.78813 6.80260 6.81738 6.82458 6.83117 6.85757 6.87081 6.87846 6.89664 6.90610 6.95142 6.96286 6.97694 6.99206 7.01784 7.05153 7.06376 7.09465 7.11598 7.14664 7.15624 7.15898 7.17044 7.17285 7.18018 7.19727 7.21620 7.23453 7.24221 7.25582 7.26541 7.28568 7.29254 7.30179 7.31306 7.31382 7.33079 7.33948 7.34592 7.35437 7.36709 7.39007 7.40028 7.40971 7.41549 7.42246 7.43128 7.45295 7.46122 7.46278 7.47096 7.49218 7.49451 7.51822 7.52946 7.53631 7.54503 7.54920 7.56622 7.57898 7.59149 7.60281 7.61427 7.62870 7.64258 7.64978 7.66940 7.68233 7.68442 7.70350 7.70814 7.72019 7.72752 7.74054 7.76662 7.77368 7.84842 7.85833 7.87118 7.90343 7.91208 7.92586 7.94740 7.97099 7.98519 7.99429 8.01494 8.03115 8.06182 8.06813 8.10373 8.11451 8.14149 8.19150 8.22194 8.24859 8.26137 8.27545 8.30119 8.30920 8.34170 8.39363 8.42520 8.46314 8.48029 8.50370 8.56508 8.62493 8.64423 8.87986 8.98281 9.02701 9.07291 9.16485 9.38265 9.38416 10.34242 10.41216 10.42231 10.44399 10.56840 10.63113 10.68678 10.72937 10.84003 11.01651 11.12144 11.21632 11.25710 11.40538 11.71447 14.46404 14.49515 14.68642 14.86420 15.09751 19.28988 19.30305 19.30421 19.31590 19.32816 19.34142 19.35172 19.35407 19.36017 19.36092 19.36258 19.36640 19.39820 19.40116 19.40357 19.44188 19.44978 19.45297 19.46922 19.50563 19.62966 19.68655 19.78920 19.84524 19.87710 24.01751 24.12575 24.38100 24.53366 24.78427 24.94951 24.95870 24.97844 25.02519 25.16463 25.33696 25.37460 25.38437 25.40639 25.43171 25.47795 25.76934 25.81396 36.16241 36.20720 36.41135 50.46390 66.98002 66.98241 67.03522 67.05290 67.05655 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.561592 -0.543933 -0.454650 -0.509309 -0.466598 -0.847827 -0.756429 -0.996724 -1.070155 0.826300 0.099823 1.529843 -0.497139 -0.052009 -0.695985 -0.375100 -0.399297 -0.190633 0.585837 0.582359 0.057476 0.388524 -0.202512 0.145336 1.975954 0.484587 0.155425 0.154116 0.300875 0.163455 0.170813 0.157117 0.154956 0.153507 0.171053 0.181589 0.180946 -0.00000 3.4397 -3.1730 0.9256 4.7704 -188.3532 -132.7846 -153.0313 25.8781 -6.1003 6.1105 -30.2968 25.2718 5.0250 25.8781 -6.1003 6.1105 22.5579 -31.7129 6.1806 -49.8911 57.8214 -6.9306 -11.9916 -26.7131 7.7965 3.3085 -10346.4061 -3715.3071 -486.8398 184.0389 -41.1928 171.3310 -3.3624 11.5617 14.4179 -2303.8680 -1658.5044 -848.1821 64.9285 -25.3263 -70.4838 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-01-13T00:00:00.000 0 Single Point pyraziflumidCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1431.1825423 RMSD=6.442e-09 Dipole=-1.3166427,1.281981,0.3812599 Quadrupole=-21.4410366,17.8127151,3.6283215,20.0518826,4.8154374,-5.310289 PG=C01 [X(C18H10F5N3O1)] 0 -5.3544373257 1.6429756818 1.4176124967 0 -4.5063615746 3.3641286653 -0.4855949399 0 4.6348291482 -0.723874243 -1.2413364532 0 5.5105235199 0.2780059592 0.4637661889 0 3.9797873368 -1.2155133864 0.7834201911 0 1.8993630047 -1.5895005864 -0.9944417528 0 0.0509512233 -0.8445642013 0.1484064707 0 1.0446146172 1.662826615 -0.0531965055 0 3.7704589367 2.1314361425 -0.0526715328 0 -2.1974396997 -1.7538161082 -0.074515989 0 -0.8073947373 -1.965471466 0.0382675215 0 -2.7840581874 -0.3901371478 -0.1812356747 0 -3.0414429901 -2.871258357 -0.0888774965 0 -0.2954098485 -3.2651154699 0.1106723552 0 -3.8084403145 -0.0020947159 0.69349427 0 -2.3543189779 0.5119093369 -1.1652045532 0 -2.532242706 -4.1645229333 -0.0234662613 0 -1.1549087532 -4.3580614946 0.0711427589 0 1.2979012922 -0.7235753271 -0.3697799947 0 1.9070657503 0.645111461 -0.1477419186 0 3.288832445 0.8918245475 -0.0966189647 0 -4.3697529319 1.2551221763 0.5727237736 0 -2.9264190994 1.7762215153 -1.2789645484 0 -3.9332883935 2.1405534406 -0.4030781 0 4.3516278175 -0.2024202922 -0.0285889357 0 1.5268589484 2.8995383849 0.0121061649 0 2.9003163283 3.137709504 -0.0277736903 0 -4.110614368 -2.7148342232 -0.1787625227 0 -0.3510546181 0.0132232663 0.5107226875 0 0.7702668864 -3.413121719 0.2133976285 0 -4.1666263588 -0.6636572704 1.4729617388 0 -1.5732458007 0.2221650719 -1.8568467533 0 -3.2057246358 -5.01356305 -0.0506037068 0 -0.7450805139 -5.3602658702 0.126257557 0 -2.6053040129 2.4779613205 -2.0391300344 0 0.815070361 3.7135359759 0.0945915291 0 3.2986408089 4.1458725368 -0.0189417523