Gaussian 16 GINC-CIBELES2-303 APULGAR Optimization pyraziflumid CONF4 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:-2.2095,2.6178,-1.0974;-2.829,3.0781,1.475;.7214,1.6817,1.1457;2.3658,.8565,2.2847;2.5223,2.8074,1.4159;.7574,-1.0751,.9563;.3097,-1.6058,-1.2057;2.607,-.4566,-1.9181;3.6876,1.6376,-.5245;-1.8855,-2.1479,-.2735;-.7287,-2.5264,-.963;-2.1118,-.7635,.1919;-2.8636,-3.1155,-.0477;-.5858,-3.8249,-1.4384;-2.0339,.3061,-.6982;-2.4381,-.5142,1.5214;-2.7205,-4.4109,-.5187;-1.582,-4.7639,-1.228;.9839,-.9654,-.2304;2.0958,-.0953,-.7488;2.6293,.9959,-.0611;-2.274,1.5855,-.2488;-2.6834,.7761,1.9659;-2.5977,1.8234,1.075;2.0484,1.5798,1.2109;3.6556,.1925,-2.3839;4.2204,1.2339,-1.6623;-3.7665,-2.8362,.4807;.7074,-1.5739,-2.1348;.3194,-4.0999,-1.9654;-1.804,.1517,-1.7445;-2.4894,-1.3322,2.2277;-3.5023,-5.1377,-.3422;-1.4609,-5.7705,-1.6058;-2.9328,.9696,3.0011;4.0566,-.1153,-3.3407;5.0993,1.7544,-2.0195; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3056443/Gau-14743.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3056443/" 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 CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1.3379 1.3372 1.3325 1.3331 1.3318 1.2131 1.4088 1.3475 1.0111 1.3263 1.3183 1.3215 1.3196 1.3988 1.4779 1.3942 1.3901 1.3937 1.3915 1.3857 1.0829 1.3851 1.083 1.3771 1.0824 1.3866 1.0819 1.3871 1.0819 1.0819 1.504 1.3959 1.5154 1.3834 1.3776 1.0822 1.3871 1.0821 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 123.6879 117.9569 116.9522 118.9454 118.4966 122.3662 118.1738 119.4471 121.1701 118.4071 120.4194 120.6132 120.305 119.0637 121.4194 119.0117 119.5411 120.4893 119.311 120.1952 119.6612 121.3171 119.0137 120.9637 119.9593 119.0714 119.7644 119.8656 120.3655 119.7013 119.8159 120.4775 124.8655 121.8368 113.2865 115.5486 119.9959 124.4034 120.861 114.4713 124.6257 120.0985 119.0467 120.8513 119.2799 120.9122 119.8063 119.2165 120.6038 120.1794 108.544 106.94 111.725 106.9441 112.078 110.3623 120.6453 117.8458 121.5088 120.9174 117.735 121.3383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59.7465 -120.9247 -134.2075 45.1214 -2.076 176.7221 -168.2511 10.547 -174.5554 2.9351 0.2379 -179.8439 0.8233 -176.925 2.3894 -178.7082 2.4103 -176.9051 -178.9055 1.7791 54.1307 -127.4279 -124.5373 53.9041 -1.6498 -179.7215 177.0739 -0.9978 -179.7894 0.9746 -0.4553 -179.6913 178.7405 -0.217 0.28 -178.6775 -178.5067 2.3613 -0.0414 -179.1734 0.1774 -179.0567 178.2391 -0.995 -1.0545 179.7831 178.1747 -0.9877 -179.5977 -0.2836 -0.6162 178.6979 -0.197 -179.7258 178.9426 -0.5862 1.1922 -179.651 -179.5777 -0.4209 152.8889 -24.4769 -25.9502 156.684 -3.5847 173.9246 173.6711 -8.8196 134.239 -103.6841 15.3942 -43.412 78.6649 -162.2568 -0.4405 179.3641 -179.7618 0.0429 179.9987 0.1968 -0.4672 179.731 -3.0322 178.1052 177.0527 -1.8099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2549.0527996664 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= 1.21D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 8.34D-07 NBFU= 650 Berny optimization. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00994 0.01128 0.01508 0.01675 0.01818 0.01915 0.01994 0.02061 0.02163 0.02216 0.02225 0.02232 0.02239 0.02253 0.02258 0.02268 0.02275 0.02278 0.02292 0.02308 0.02317 0.02348 0.02349 0.02367 0.02375 0.02499 0.02723 0.02944 0.03847 0.04548 0.06699 0.10826 0.11928 0.15255 0.15773 0.15941 0.15995 0.15996 0.15998 0.16000 0.16008 0.16011 0.16087 0.20991 0.21666 0.22017 0.22384 0.22563 0.23185 0.24005 0.24590 0.24628 0.24719 0.24919 0.24985 0.24992 0.24998 0.25002 0.25023 0.25203 0.25551 0.26923 0.28553 0.31276 0.32873 0.34846 0.35632 0.35651 0.35679 0.35730 0.35730 0.35742 0.35760 0.35766 0.35772 0.36749 0.40349 0.41164 0.42957 0.43196 0.43725 0.44843 0.45773 0.45828 0.47204 0.47272 0.47492 0.47700 0.48204 0.48795 0.49082 0.50079 0.51443 0.56168 0.56370 0.57588 0.57806 0.58260 0.59121 0.59751 0.61601 0.63216 0.64586 0.98269 -9.13694006e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.56269 2.56020 2.54810 2.55310 2.54777 2.31368 2.69229 2.56146 1.91554 2.52794 2.51163 2.51494 2.51399 2.65917 2.80896 2.64851 2.63826 2.64774 2.64494 2.63039 2.04888 2.62959 2.04952 2.60973 2.04594 2.63250 2.04665 2.63457 2.04878 2.04855 2.86116 2.65514 2.88788 2.62248 2.61251 2.04732 2.63444 2.04906 2.04873 2.16682 2.05891 2.03368 2.06889 2.05918 2.13598 2.05837 2.08866 2.11413 2.06318 2.10587 2.10162 2.10415 2.07738 2.11952 2.07231 2.09091 2.10104 2.07733 2.10465 2.08586 2.12297 2.07435 2.11245 2.08818 2.08222 2.09222 2.09128 2.09963 2.08854 2.09156 2.10298 2.17896 2.12114 1.98302 2.02400 2.09265 2.16611 2.11787 1.99638 2.16841 2.09455 2.07663 2.11200 2.07808 2.12307 2.08191 2.07854 2.10408 2.10056 1.88577 1.85970 1.95592 1.85884 1.96003 1.93801 2.11176 2.05375 2.11767 2.11281 2.05186 2.11836 1.05200 -2.09440 -2.33074 0.80605 -0.03159 3.09888 -2.93521 0.19525 -3.05248 0.05887 0.00560 -3.13736 0.02216 -3.08626 0.04341 -3.11713 0.05568 -3.08099 -3.10621 0.04031 0.91865 -2.23181 -2.20231 0.93042 -0.03403 3.14003 3.08784 -0.02129 3.13088 0.00836 -0.01550 -3.13802 -3.14137 0.00280 0.00895 -3.13007 -3.14069 0.02891 -0.00784 -3.12142 0.00261 -3.12685 3.11139 -0.01807 -0.01689 3.14009 3.10533 -0.02088 3.13843 -0.00309 -0.00567 3.13599 0.00073 -3.12374 3.11440 -0.01007 0.02330 -3.13378 -3.13048 -0.00438 2.65090 -0.45903 -0.47999 2.69327 -0.07550 3.02954 3.03325 -0.14490 2.37110 -1.78557 0.29359 -0.73622 1.39030 -2.81373 -0.00860 3.13751 3.13292 -0.00415 -3.13171 0.00530 -0.00683 3.13018 -0.05961 3.10166 3.08340 -0.03852 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00005 0.00002 0.00007 0.00008 0.00008 0.00008 0.00004 0.00004 0.00003 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00004 -0.00002 -0.00001 -0.00000 0.00003 0.00001 0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00006 -0.00002 0.00004 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00001 0.00002 -0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00027 0.00029 0.00013 0.00015 -0.00015 -0.00021 -0.00001 -0.00007 -0.00004 0.00002 -0.00003 -0.00010 -0.00002 -0.00002 0.00001 0.00005 -0.00009 -0.00011 0.00002 0.00000 0.00019 0.00015 0.00007 0.00003 -0.00003 -0.00002 0.00008 0.00009 -0.00000 -0.00003 0.00002 -0.00001 -0.00000 0.00001 0.00004 0.00005 -0.00000 0.00003 -0.00004 -0.00001 0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00036 -0.00043 -0.00030 -0.00037 0.00001 -0.00000 0.00007 0.00007 0.00022 0.00019 0.00017 0.00022 0.00020 0.00018 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00003 0.00009 0.00005 2.56267 2.56018 2.54810 2.55313 2.54778 2.31368 2.69234 2.56147 1.91553 2.52792 2.51164 2.51492 2.51401 2.65919 2.80897 2.64852 2.63825 2.64774 2.64495 2.63039 2.04888 2.62959 2.04952 2.60973 2.04594 2.63250 2.04665 2.63455 2.04878 2.04855 2.86113 2.65513 2.88786 2.62250 2.61250 2.04732 2.63444 2.04906 2.04873 2.16677 2.05889 2.03372 2.06885 2.05915 2.13601 2.05836 2.08863 2.11415 2.06316 2.10587 2.10166 2.10413 2.07737 2.11952 2.07230 2.09092 2.10104 2.07732 2.10466 2.08588 2.12297 2.07433 2.11244 2.08819 2.08222 2.09222 2.09128 2.09962 2.08854 2.09157 2.10297 2.17899 2.12111 1.98303 2.02400 2.09267 2.16608 2.11789 1.99638 2.16839 2.09456 2.07664 2.11199 2.07810 2.12307 2.08189 2.07854 2.10408 2.10055 1.88578 1.85975 1.95591 1.85886 1.95998 1.93799 2.11178 2.05374 2.11767 2.11282 2.05185 2.11836 1.05227 -2.09411 -2.33061 0.80620 -0.03175 3.09866 -2.93522 0.19519 -3.05252 0.05889 0.00557 -3.13746 0.02214 -3.08627 0.04342 -3.11708 0.05559 -3.08110 -3.10618 0.04032 0.91884 -2.23166 -2.20224 0.93045 -0.03406 3.14000 3.08792 -0.02120 3.13087 0.00833 -0.01548 -3.13802 -3.14138 0.00281 0.00898 -3.13002 -3.14070 0.02894 -0.00789 -3.12143 0.00265 -3.12682 3.11142 -0.01804 -0.01690 3.14008 3.10534 -0.02087 3.13841 -0.00310 -0.00571 3.13597 0.00075 -3.12371 3.11439 -0.01007 0.02329 -3.13379 -3.13049 -0.00439 2.65054 -0.45946 -0.48029 2.69290 -0.07550 3.02954 3.03332 -0.14483 2.37132 -1.78537 0.29377 -0.73600 1.39050 -2.81354 -0.00859 3.13751 3.13292 -0.00416 -3.13172 0.00530 -0.00684 3.13018 -0.05959 3.10163 3.08349 -0.03847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001245 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.861797e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.3561 1.3548 1.3484 1.351 1.3482 1.2243 1.4247 1.3555 1.0137 1.3377 1.3291 1.3308 1.3303 1.4072 1.4864 1.4015 1.3961 1.4011 1.3996 1.3919 1.0842 1.3915 1.0846 1.381 1.0827 1.3931 1.083 1.3942 1.0842 1.084 1.5141 1.405 1.5282 1.3878 1.3825 1.0834 1.3941 1.0843 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 124.1498 117.9666 116.5211 118.5385 117.9822 122.3824 117.9362 119.6713 121.1309 118.2113 120.6572 120.4142 120.5589 119.025 121.4394 118.7345 119.8001 120.3806 119.0225 120.5878 119.5109 121.6372 118.8518 121.0343 119.644 119.3025 119.8754 119.8213 120.2997 119.6647 119.8377 120.4916 124.8454 121.5326 113.6189 115.9666 119.9 124.1087 121.3453 114.3843 124.2407 120.009 118.9822 121.0088 119.0654 121.6427 119.2847 119.0914 120.5548 120.3533 108.0465 106.5527 112.0659 106.5037 112.3012 111.0398 120.9951 117.6714 121.3335 121.0549 117.5629 121.3731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 60.2752 -120.0002 -133.5413 46.1833 -1.8101 177.5525 -168.1754 11.1872 -174.894 3.3732 0.3206 -179.7575 1.2696 -176.8295 2.4871 -178.5986 3.1901 -176.5277 -177.9725 2.3097 52.6347 -127.8731 -126.1832 53.309 -1.95 179.9104 176.9201 -1.2195 179.386 0.479 -0.8881 -179.795 -179.9874 0.1602 0.5126 -179.3397 -179.9486 1.6565 -0.4494 -178.8443 0.1496 -179.1553 178.2697 -1.0351 -0.9676 179.9138 177.9221 -1.1965 179.8187 -0.1772 -0.3248 179.6793 0.0417 -178.9772 178.442 -0.5769 1.3351 -179.5522 -179.3635 -0.2507 151.8851 -26.3006 -27.5012 154.3131 -4.326 173.5796 173.7924 -8.302 135.8539 -102.3054 16.8216 -42.1823 79.6584 -161.2146 -0.493 179.766 179.503 -0.238 -179.4335 0.3037 -0.3912 179.346 -3.4153 177.712 176.6656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0407650108 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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0.2410422 0.1736949 0.1216123 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= 669 669 669 669 669 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= 1.31D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 8.75D-07 NBFU= 650 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= 669 669 669 669 669 MxSgAt= 37 MxSgA2= 37. 1 7.17901201e-01 -3.15226770e+00 1.50089811e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 0.000923555 0.011057798 -0.008928467 -0.002098177 0.013212637 0.003971189 -0.015626133 0.000866569 0.000284841 0.003051597 -0.008094501 0.013432477 0.004209025 0.014727657 0.004343213 -0.003132808 -0.001342758 0.018163334 0.000624445 0.000977861 -0.004821581 -0.003407058 -0.008158528 -0.007580424 0.005110776 0.008771765 0.005660486 -0.001055404 0.001834715 0.000988256 -0.002838252 -0.003562672 -0.001043867 -0.000794015 -0.001637392 -0.000865909 -0.004505985 -0.000275205 0.002633477 0.003632959 -0.002292916 -0.003116076 0.000816847 -0.000600824 -0.005073876 -0.001293078 -0.002394915 0.004438055 -0.003579917 -0.002858017 0.000889022 0.000800236 -0.004698776 -0.001676340 0.004566747 0.002970982 -0.009803889 -0.003235031 -0.001405665 0.004811577 -0.001508805 -0.001794111 -0.001149206 -0.000354230 -0.006788533 0.004192868 -0.001057895 -0.000446670 0.005217464 0.001120792 -0.007322525 -0.001216168 0.003902002 -0.003221847 -0.008933351 0.005234602 0.000761082 -0.006011459 0.006376747 0.001290058 -0.005697518 -0.000578541 0.000768378 0.000687552 0.001607668 0.000399704 -0.001463586 0.001328392 0.000334041 -0.000570744 0.000369882 0.000549038 -0.000336762 0.000224194 -0.000964362 0.000188449 -0.001144478 -0.001110770 0.000295919 0.000201898 -0.001471702 -0.000557119 -0.000092874 0.001482871 0.000665957 0.000742456 -0.000275178 -0.001548380 0.001457860 0.000712710 -0.000469409 0.018163334 0.004803490 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1431.08668947792 -1431.08669282795 -0.000003350029 -1431.08669282228 0.000000005677 -1431.08669288211 -0.000000059835 -1431.08669288351 -0.000000001401 -1431.08669288422 -0.000000000712 -1431.08669288440 -0.000000000171 -1431.08669288419 0.000000000201 -1431.08669288428 -0.000000000082 -1431.08669288 9 1.425922211989e+03 -8.436368535721e+03 3.041386490017e+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) PT110919.200S 2022-01-13T18:02:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -0.164740 -0.182550 -0.048002 -0.076943 -0.124768 -0.300858 -0.154156 0.002537 -0.025669 0.669826 0.152638 1.771451 -0.476853 -0.315476 -0.676300 -0.731871 -0.426760 -0.211307 -0.021364 0.322898 -0.603534 -0.438911 -0.041219 -0.113016 0.197203 0.136528 -0.002951 0.157579 0.363560 0.159922 0.176736 0.162456 0.161075 0.162385 0.173756 0.182663 0.184033 -0.00000 -24.72261 -24.72242 -24.72150 -24.70592 -24.70521 -19.11414 -14.36022 -14.36009 -14.35977 -10.44527 -10.30173 -10.27265 -10.27151 -10.26665 -10.26139 -10.24147 -10.24023 -10.22996 -10.20127 -10.19984 -10.19201 -10.19110 -10.18688 -10.18481 -10.18320 -10.18253 -10.18074 -1.33060 -1.24928 -1.24221 -1.23997 -1.23611 -1.06863 -1.02015 -0.96060 -0.94294 -0.88726 -0.86318 -0.83066 -0.79542 -0.77043 -0.76587 -0.74415 -0.73812 -0.70519 -0.68075 -0.65720 -0.64558 -0.63795 -0.61637 -0.61013 -0.60774 -0.60197 -0.58975 -0.57020 -0.56708 -0.55613 -0.54282 -0.52801 -0.52508 -0.50107 -0.49937 -0.49056 -0.48924 -0.48442 -0.47908 -0.46715 -0.46632 -0.46288 -0.46161 -0.45285 -0.44752 -0.44478 -0.44349 -0.43825 -0.43322 -0.42758 -0.42247 -0.41826 -0.40912 -0.39977 -0.38706 -0.37237 -0.37078 -0.36462 -0.35964 -0.35719 -0.34240 -0.30873 -0.30602 -0.29821 -0.28293 -0.27648 -0.26632 -0.25482 -0.24140 -0.08920 -0.07915 -0.04187 -0.02748 -0.02341 -0.00137 0.00067 0.00790 0.01323 0.01903 0.02208 0.02572 0.02962 0.03303 0.04086 0.04582 0.04661 0.05080 0.05495 0.05819 0.06476 0.06861 0.07098 0.07248 0.07707 0.08179 0.08910 0.09140 0.09324 0.09837 0.10134 0.10500 0.10569 0.10891 0.11046 0.11556 0.11623 0.12143 0.12436 0.12708 0.13268 0.13936 0.14047 0.14386 0.14664 0.14778 0.15057 0.15511 0.15825 0.16165 0.16230 0.16755 0.16973 0.17123 0.17497 0.17811 0.18131 0.18350 0.18572 0.18905 0.19030 0.19355 0.19503 0.19733 0.19944 0.20058 0.20273 0.20660 0.20944 0.21088 0.21330 0.21435 0.22199 0.22524 0.22915 0.22988 0.23071 0.23291 0.23749 0.23846 0.24430 0.24547 0.24831 0.25448 0.25520 0.25746 0.25857 0.26463 0.26540 0.26795 0.27365 0.27459 0.27720 0.28215 0.28427 0.28658 0.28711 0.28963 0.29177 0.29956 0.30161 0.30371 0.30690 0.31174 0.31442 0.32016 0.32156 0.32342 0.32757 0.33288 0.34017 0.34107 0.34383 0.34883 0.35436 0.35617 0.36204 0.36433 0.36760 0.36942 0.37268 0.37722 0.37954 0.38235 0.38542 0.39479 0.39570 0.40085 0.40851 0.40898 0.41627 0.41900 0.42521 0.42951 0.43308 0.44587 0.44961 0.45752 0.46316 0.47329 0.47998 0.48932 0.49335 0.50849 0.51335 0.52016 0.52139 0.53102 0.53341 0.53732 0.53936 0.54404 0.55216 0.55391 0.56165 0.56657 0.57223 0.57344 0.57652 0.59092 0.59691 0.59964 0.61015 0.61722 0.61954 0.62074 0.62796 0.63119 0.63958 0.64121 0.64711 0.65108 0.66100 0.66489 0.67032 0.67713 0.68484 0.69178 0.69339 0.69739 0.70077 0.70806 0.71364 0.71534 0.72266 0.72947 0.73424 0.73529 0.74087 0.75083 0.75957 0.76723 0.77240 0.77460 0.77946 0.78653 0.79337 0.79729 0.81134 0.81461 0.81627 0.81905 0.82509 0.82674 0.83853 0.84329 0.85586 0.85918 0.86824 0.87805 0.88430 0.89218 0.89628 0.90099 0.90469 0.91349 0.92036 0.92543 0.94186 0.94805 0.94931 0.95570 0.96304 0.97296 0.97444 0.98809 0.99163 0.99803 1.00606 1.00868 1.01881 1.02985 1.03198 1.03699 1.04567 1.05164 1.05323 1.06669 1.07474 1.07983 1.08964 1.09036 1.10813 1.11288 1.13788 1.14021 1.14481 1.15487 1.15987 1.17343 1.18595 1.19247 1.21536 1.23472 1.24307 1.25307 1.25652 1.26910 1.29166 1.29777 1.30929 1.32736 1.34249 1.35057 1.36667 1.37981 1.39496 1.41506 1.42200 1.42676 1.43786 1.44692 1.45226 1.46303 1.46797 1.47095 1.48201 1.48969 1.49595 1.50317 1.50448 1.51207 1.51425 1.51645 1.52215 1.52774 1.53484 1.54187 1.54514 1.55101 1.55773 1.56153 1.57113 1.57355 1.57501 1.58556 1.58943 1.60349 1.60915 1.61703 1.62294 1.63429 1.63799 1.65635 1.66843 1.67320 1.67629 1.68918 1.70301 1.71422 1.71854 1.72098 1.73325 1.73866 1.74270 1.74823 1.75152 1.76281 1.77545 1.78607 1.78872 1.80493 1.81735 1.83111 1.84073 1.85449 1.85777 1.86770 1.87762 1.89111 1.90761 1.91526 1.92761 1.93018 1.93903 1.95147 1.96230 1.96623 1.97342 1.98388 1.98690 1.99893 2.00487 2.01232 2.02308 2.02396 2.03220 2.03431 2.04258 2.05802 2.06062 2.07409 2.08970 2.10112 2.10790 2.12679 2.14182 2.15075 2.15997 2.16433 2.19609 2.22061 2.22730 2.25155 2.26362 2.26825 2.28031 2.28653 2.30793 2.31890 2.32225 2.35807 2.36118 2.37226 2.37996 2.40825 2.41890 2.43720 2.44703 2.46335 2.48076 2.50767 2.55686 2.59134 2.59398 2.60057 2.61279 2.62733 2.63723 2.64492 2.69252 2.69806 2.70796 2.71350 2.72697 2.73607 2.74288 2.75284 2.75638 2.76301 2.76831 2.77588 2.77649 2.78446 2.79533 2.80632 2.81796 2.82412 2.83185 2.84010 2.84696 2.85775 2.86021 2.86383 2.88446 2.90014 2.90235 2.91053 2.91781 2.92297 2.92713 2.94187 2.94678 2.95770 2.96567 2.98842 3.00361 3.01336 3.02926 3.03268 3.07700 3.10115 3.10945 3.12582 3.13109 3.16878 3.18593 3.20144 3.21436 3.24608 3.26224 3.28952 3.35106 3.35484 3.38158 3.39229 3.39574 3.41721 3.42550 3.45033 3.52495 3.53539 3.54930 3.56814 3.59272 3.61423 3.64284 3.66621 3.68940 3.70811 3.72908 3.74458 3.75307 3.76097 3.76953 3.77573 3.77942 3.78222 3.79370 3.81911 3.84517 3.84878 3.86434 3.88103 3.91111 3.91572 3.91934 3.93097 3.94381 3.96700 3.97835 3.99593 4.02948 4.04127 4.05704 4.09280 4.10187 4.10562 4.11215 4.14409 4.15453 4.18433 4.19402 4.19771 4.21094 4.34531 4.42969 4.54735 4.65949 4.81359 4.83772 4.84145 4.86790 4.90357 4.92783 4.94528 4.97517 5.09079 5.17301 5.32508 5.39537 5.84212 6.32850 6.34963 6.35694 6.37316 6.39109 6.39720 6.39957 6.41205 6.47290 6.48748 6.50121 6.67543 6.75942 6.79617 6.82098 23.52629 23.56440 23.69182 23.71617 23.84114 23.88543 23.92728 23.93476 23.95623 23.97656 24.00203 24.02741 24.05669 24.07431 24.09260 24.09881 24.17353 24.18878 35.53734 35.64951 35.71223 50.04604 66.75734 66.77100 66.80219 66.82368 66.83254 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 -0.170673 -0.187241 -0.037791 -0.083357 -0.123947 -0.311125 -0.150289 -0.000410 -0.019509 0.675642 0.075134 1.769284 -0.452670 -0.301015 -0.666638 -0.696260 -0.419362 -0.213389 -0.019581 0.347953 -0.564275 -0.454027 -0.049928 -0.129278 0.142352 0.129924 -0.000345 0.160235 0.362043 0.162639 0.179828 0.166182 0.163533 0.165007 0.177155 0.186486 0.187713 -0.00000 8.87187084e-01 -3.22113961e+00 1.52406935e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2550 -8.1873 3.8738 9.3340 -130.8230 -140.2339 -156.1067 16.4098 -13.9256 -17.9928 11.5649 2.1539 -13.7188 16.4098 -13.9256 -17.9928 -5.0131 -64.3009 4.3529 -26.7793 -74.4264 19.2091 -27.9502 8.8003 -7.5593 16.3357 -5798.7897 -3982.0428 -1069.1430 124.1665 -245.2126 35.9941 -170.3837 30.0248 -50.1976 -1417.2762 -1223.0821 -817.0528 -84.9154 -83.0559 68.1421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1431.0866929 6.462E-9 6.412E-6 8.2396122,-9.6371265,1.3975143,8.8246244,-19.1171728,0.7432639 C01 [X(C18H10F5N3O1)] 0.8087482 -2.2217577 -2.8098661 0.000002790 -0.000007894 0.000000238 -0.000002287 -0.000005930 -0.000008991 -0.000008968 -0.000007700 -0.000005356 0.000000356 -0.000005770 0.000009645 0.000004035 0.000003584 0.000000098 0.000003021 0.000004399 0.000001500 0.000007969 0.000004164 -0.000023447 -0.000005149 -0.000006323 0.000006908 -0.000005071 0.000002906 0.000017922 -0.000006904 0.000001925 -0.000004220 0.000002009 -0.000014860 0.000003696 -0.000000668 0.000001275 -0.000004668 -0.000001097 0.000000419 -0.000001651 0.000003112 0.000002096 0.000002866 -0.000002630 0.000000782 0.000000931 -0.000007166 0.000000119 -0.000002253 0.000004343 -0.000001303 -0.000005875 -0.000005186 -0.000000264 0.000003359 0.000004844 0.000008918 0.000013674 0.000005412 -0.000009829 0.000007359 0.000005533 -0.000000270 0.000000344 0.000001910 0.000011266 -0.000020343 -0.000002295 0.000000182 -0.000013262 -0.000004413 0.000009187 0.000005740 -0.000005982 0.000009904 0.000004376 0.000005355 0.000008384 0.000009897 -0.000000325 -0.000007870 -0.000002094 -0.000001071 0.000002683 -0.000006186 0.000003332 -0.000002695 0.000004217 0.000002946 0.000000158 0.000002825 0.000000627 0.000001274 -0.000003676 -0.000004568 0.000002893 -0.000004504 -0.000000563 0.000000045 -0.000005232 0.000001054 -0.000001098 0.000000849 -0.000005948 0.000004982 -0.000005308 0.000007112 -0.000006614 0.000009669 0.000004531 -0.000003125 0.000010953 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:-2.1331,2.6351,-1.1105;-2.7444,3.1186,1.4782;.6676,1.6251,1.1533;2.3612,.8698,2.308;2.4327,2.8427,1.4245;.7961,-1.118,.9654;.308,-1.6234,-1.2115;2.6398,-.4569,-1.9365;3.6813,1.6774,-.5191;-1.9073,-2.1637,-.2717;-.7484,-2.5486,-.9709;-2.1308,-.7695,.1926;-2.8855,-3.1391,-.0349;-.6075,-3.8512,-1.4532;-2.0252,.3022,-.7039;-2.46,-.5081,1.5276;-2.7431,-4.4402,-.5084;-1.6059,-4.795,-1.2327;1.0059,-.9945,-.2345;2.1151,-.1062,-.757;2.6247,1.0065,-.0668;-2.2364,1.5901,-.2524;-2.6726,.7946,1.9731;-2.5553,1.8391,1.075;2.0139,1.579,1.2117;3.6846,.225,-2.3946;4.2304,1.2792,-1.6636;-3.7831,-2.857,.504;.698,-1.5798,-2.1461;.2983,-4.12,-1.9856;-1.7833,.1475,-1.7478;-2.5259,-1.327,2.2333;-3.5226,-5.1703,-.3217;-1.4881,-5.8035,-1.6124;-2.9118,1.0095,3.0077;4.0962,-.0686,-3.3539;5.1048,1.8159,-2.014; Gaussian 16 GINC-CIBELES2-303 APULGAR Optimization pyraziflumid CONF4 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:-2.1331,2.6351,-1.1105;-2.7444,3.1186,1.4782;.6676,1.6251,1.1533;2.3612,.8698,2.308;2.4327,2.8427,1.4245;.7961,-1.118,.9654;.308,-1.6234,-1.2115;2.6398,-.4569,-1.9365;3.6813,1.6774,-.5191;-1.9073,-2.1637,-.2717;-.7484,-2.5486,-.9709;-2.1308,-.7695,.1926;-2.8855,-3.1391,-.0349;-.6075,-3.8512,-1.4532;-2.0252,.3022,-.7039;-2.46,-.5081,1.5276;-2.7431,-4.4402,-.5084;-1.6059,-4.795,-1.2327;1.0059,-.9945,-.2345;2.1151,-.1062,-.757;2.6247,1.0065,-.0668;-2.2364,1.5901,-.2524;-2.6726,.7946,1.9731;-2.5553,1.8391,1.075;2.0139,1.579,1.2117;3.6846,.225,-2.3946;4.2304,1.2792,-1.6636;-3.7831,-2.857,.504;.698,-1.5798,-2.1461;.2983,-4.12,-1.9856;-1.7833,.1475,-1.7478;-2.5259,-1.327,2.2333;-3.5226,-5.1703,-.3217;-1.4881,-5.8035,-1.6124;-2.9118,1.0095,3.0077;4.0962,-.0686,-3.3539;5.1048,1.8159,-2.014; Optimization pyraziflumid CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 1.3561 1.3548 1.3484 1.351 1.3482 1.2243 1.4247 1.3555 1.0137 1.3377 1.3291 1.3308 1.3303 1.4072 1.4864 1.4015 1.3961 1.4011 1.3996 1.3919 1.0842 1.3915 1.0846 1.381 1.0827 1.3931 1.083 1.3942 1.0842 1.084 1.5141 1.405 1.5282 1.3878 1.3825 1.0834 1.3941 1.0843 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 124.1498 117.9666 116.5211 118.5385 117.9822 122.3824 117.9362 119.6713 121.1309 118.2113 120.6572 120.4142 120.5589 119.025 121.4394 118.7345 119.8001 120.3806 119.0225 120.5878 119.5109 121.6372 118.8518 121.0343 119.644 119.3025 119.8754 119.8213 120.2997 119.6647 119.8377 120.4916 124.8454 121.5326 113.6189 115.9666 119.9 124.1087 121.3453 114.3843 124.2407 120.009 118.9822 121.0088 119.0654 121.6427 119.2847 119.0914 120.5548 120.3533 108.0465 106.5527 112.0659 106.5037 112.3012 111.0398 120.9951 117.6714 121.3335 121.0549 117.5629 121.3731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 60.2752 -120.0002 -133.5413 46.1833 -1.8101 177.5525 -168.1754 11.1872 -174.894 3.3732 0.3206 -179.7575 1.2696 -176.8295 2.4871 -178.5986 3.1901 -176.5277 -177.9725 2.3097 52.6347 -127.8731 -126.1832 53.309 -1.95 179.9104 176.9201 -1.2195 179.386 0.479 -0.8881 -179.795 -179.9874 0.1602 0.5126 -179.3397 -179.9486 1.6565 -0.4494 -178.8443 0.1496 -179.1553 178.2697 -1.0351 -0.9676 179.9138 177.9221 -1.1965 179.8187 -0.1772 -0.3248 179.6793 0.0417 -178.9772 178.442 -0.5769 1.3351 -179.5522 -179.3635 -0.2507 151.8851 -26.3006 -27.5012 154.3131 -4.326 173.5796 173.7924 -8.302 135.8539 -102.3054 16.8216 -42.1823 79.6584 -161.2146 -0.493 179.766 179.503 -0.238 -179.4335 0.3037 -0.3912 179.346 -3.4153 177.712 176.6656 -2.2071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00350 0.00485 0.00556 0.00957 0.01111 0.01711 0.01736 0.01755 0.01767 0.01783 0.01861 0.01916 0.02130 0.02210 0.02244 0.02321 0.02402 0.02481 0.02557 0.02583 0.02720 0.02808 0.02871 0.02893 0.02993 0.03120 0.03172 0.03584 0.03687 0.04040 0.04090 0.06554 0.10573 0.10919 0.11172 0.11495 0.11617 0.11848 0.11978 0.12186 0.12214 0.12275 0.12534 0.12825 0.16388 0.17409 0.17436 0.18313 0.18617 0.18740 0.19192 0.19351 0.19357 0.20354 0.20757 0.21071 0.21359 0.21374 0.21486 0.22349 0.22591 0.23146 0.23898 0.24713 0.25207 0.25481 0.30292 0.31146 0.32734 0.33513 0.34291 0.34706 0.35404 0.35621 0.35710 0.35748 0.35811 0.35867 0.35876 0.36074 0.36179 0.36485 0.37557 0.38170 0.38807 0.41352 0.41962 0.42846 0.43601 0.44310 0.45123 0.45987 0.46240 0.46562 0.47025 0.47264 0.48059 0.50044 0.51606 0.51836 0.53207 0.54494 0.59157 0.64032 0.79105 Angle between quadratic step and forces= 74.16 degrees. 1 2 0.00022948 0.00000005 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.56269 2.56020 2.54810 2.55310 2.54777 2.31368 2.69229 2.56146 1.91554 2.52794 2.51163 2.51494 2.51399 2.65917 2.80896 2.64851 2.63826 2.64774 2.64494 2.63039 2.04888 2.62959 2.04952 2.60973 2.04594 2.63250 2.04665 2.63457 2.04878 2.04855 2.86116 2.65514 2.88788 2.62248 2.61251 2.04732 2.63444 2.04906 2.04873 2.16682 2.05891 2.03368 2.06889 2.05918 2.13598 2.05837 2.08866 2.11413 2.06318 2.10587 2.10162 2.10415 2.07738 2.11952 2.07231 2.09091 2.10104 2.07733 2.10465 2.08586 2.12297 2.07435 2.11245 2.08818 2.08222 2.09222 2.09128 2.09963 2.08854 2.09156 2.10298 2.17896 2.12114 1.98302 2.02400 2.09265 2.16611 2.11787 1.99638 2.16841 2.09455 2.07663 2.11200 2.07808 2.12307 2.08191 2.07854 2.10408 2.10056 1.88577 1.85970 1.95592 1.85884 1.96003 1.93801 2.11176 2.05375 2.11767 2.11281 2.05186 2.11836 1.05200 -2.09440 -2.33074 0.80605 -0.03159 3.09888 -2.93521 0.19525 -3.05248 0.05887 0.00560 -3.13736 0.02216 -3.08626 0.04341 -3.11713 0.05568 -3.08099 -3.10621 0.04031 0.91865 -2.23181 -2.20231 0.93042 -0.03403 3.14003 3.08784 -0.02129 3.13088 0.00836 -0.01550 -3.13802 -3.14137 0.00280 0.00895 -3.13007 -3.14069 0.02891 -0.00784 -3.12142 0.00261 -3.12685 3.11139 -0.01807 -0.01689 3.14009 3.10533 -0.02088 3.13843 -0.00309 -0.00567 3.13599 0.00073 -3.12374 3.11440 -0.01007 0.02330 -3.13378 -3.13048 -0.00438 2.65090 -0.45903 -0.47999 2.69327 -0.07550 3.02954 3.03325 -0.14490 2.37110 -1.78557 0.29359 -0.73622 1.39030 -2.81373 -0.00860 3.13751 3.13292 -0.00415 -3.13171 0.00530 -0.00683 3.13018 -0.05961 3.10166 3.08340 -0.03852 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00030 0.00028 -0.00001 -0.00002 -0.00018 -0.00020 0.00012 0.00010 -0.00005 0.00001 -0.00003 -0.00009 -0.00002 -0.00002 -0.00001 0.00003 -0.00013 -0.00012 -0.00003 -0.00001 0.00018 0.00018 0.00008 0.00007 -0.00001 -0.00001 0.00009 0.00009 0.00003 0.00001 0.00002 -0.00000 0.00002 0.00004 0.00003 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00003 -0.00002 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00027 -0.00033 -0.00025 -0.00031 0.00002 0.00001 0.00008 0.00008 0.00017 0.00014 0.00013 0.00017 0.00015 0.00014 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00010 0.00006 -0.00003 -0.00002 0.00001 0.00003 -0.00000 -0.00001 0.00005 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00007 -0.00000 0.00001 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00030 0.00028 -0.00001 -0.00002 -0.00018 -0.00020 0.00012 0.00010 -0.00005 0.00001 -0.00003 -0.00009 -0.00002 -0.00002 -0.00001 0.00003 -0.00013 -0.00012 -0.00003 -0.00001 0.00018 0.00018 0.00008 0.00007 -0.00001 -0.00001 0.00009 0.00009 0.00003 0.00001 0.00002 -0.00000 0.00002 0.00004 0.00003 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00003 -0.00002 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00027 -0.00033 -0.00025 -0.00031 0.00002 0.00001 0.00008 0.00008 0.00017 0.00014 0.00013 0.00017 0.00015 0.00014 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00010 0.00006 2.56265 2.56017 2.54811 2.55313 2.54777 2.31367 2.69234 2.56150 1.91553 2.52792 2.51165 2.51491 2.51402 2.65919 2.80897 2.64851 2.63825 2.64774 2.64495 2.63039 2.04888 2.62960 2.04952 2.60973 2.04594 2.63249 2.04665 2.63455 2.04878 2.04855 2.86112 2.65514 2.88787 2.62250 2.61251 2.04733 2.63442 2.04906 2.04873 2.16675 2.05890 2.03369 2.06886 2.05915 2.13600 2.05837 2.08864 2.11413 2.06318 2.10587 2.10166 2.10412 2.07737 2.11952 2.07229 2.09092 2.10104 2.07733 2.10466 2.08588 2.12297 2.07433 2.11244 2.08819 2.08222 2.09222 2.09128 2.09962 2.08854 2.09157 2.10297 2.17899 2.12113 1.98302 2.02400 2.09267 2.16609 2.11789 1.99639 2.16839 2.09456 2.07665 2.11198 2.07811 2.12307 2.08188 2.07855 2.10408 2.10055 1.88577 1.85974 1.95590 1.85885 1.96000 1.93800 2.11178 2.05373 2.11768 2.11282 2.05184 2.11836 1.05230 -2.09412 -2.33074 0.80603 -0.03177 3.09868 -2.93509 0.19536 -3.05252 0.05888 0.00556 -3.13745 0.02214 -3.08627 0.04340 -3.11710 0.05555 -3.08111 -3.10624 0.04030 0.91883 -2.23163 -2.20223 0.93049 -0.03404 3.14002 3.08793 -0.02119 3.13091 0.00837 -0.01548 -3.13802 -3.14135 0.00283 0.00897 -3.13003 -3.14072 0.02892 -0.00787 -3.12142 0.00264 -3.12682 3.11142 -0.01804 -0.01689 3.14008 3.10535 -0.02087 3.13841 -0.00310 -0.00571 3.13597 0.00074 -3.12371 3.11438 -0.01007 0.02327 -3.13380 -3.13051 -0.00439 2.65062 -0.45937 -0.48024 2.69296 -0.07549 3.02955 3.03333 -0.14482 2.37127 -1.78542 0.29373 -0.73605 1.39045 -2.81359 -0.00859 3.13752 3.13292 -0.00416 -3.13171 0.00530 -0.00685 3.13017 -0.05958 3.10165 3.08349 -0.03847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000925 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.743420e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.3561 1.3548 1.3484 1.351 1.3482 1.2243 1.4247 1.3555 1.0137 1.3377 1.3291 1.3308 1.3303 1.4072 1.4864 1.4015 1.3961 1.4011 1.3996 1.3919 1.0842 1.3915 1.0846 1.381 1.0827 1.3931 1.083 1.3942 1.0842 1.084 1.5141 1.405 1.5282 1.3878 1.3825 1.0834 1.3941 1.0843 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 124.1498 117.9666 116.5211 118.5385 117.9822 122.3824 117.9362 119.6713 121.1309 118.2113 120.6572 120.4142 120.5589 119.025 121.4394 118.7345 119.8001 120.3806 119.0225 120.5878 119.5109 121.6372 118.8518 121.0343 119.644 119.3025 119.8754 119.8213 120.2997 119.6647 119.8377 120.4916 124.8454 121.5326 113.6189 115.9666 119.9 124.1087 121.3453 114.3843 124.2407 120.009 118.9822 121.0088 119.0654 121.6427 119.2847 119.0914 120.5548 120.3533 108.0465 106.5527 112.0659 106.5037 112.3012 111.0398 120.9951 117.6714 121.3335 121.0549 117.5629 121.3731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 60.2752 -120.0002 -133.5413 46.1833 -1.8101 177.5525 -168.1754 11.1872 -174.894 3.3732 0.3206 -179.7575 1.2696 -176.8295 2.4871 -178.5986 3.1901 -176.5277 -177.9725 2.3097 52.6347 -127.8731 -126.1832 53.309 -1.95 179.9104 176.9201 -1.2195 179.386 0.479 -0.8881 -179.795 -179.9874 0.1602 0.5126 -179.3397 -179.9486 1.6565 -0.4494 -178.8443 0.1496 -179.1553 178.2697 -1.0351 -0.9676 179.9138 177.9221 -1.1965 179.8187 -0.1772 -0.3248 179.6793 0.0417 -178.9772 178.442 -0.5769 1.3351 -179.5522 -179.3635 -0.2507 151.8851 -26.3006 -27.5012 154.3131 -4.326 173.5796 173.7924 -8.302 135.8539 -102.3054 16.8216 -42.1823 79.6584 -161.2146 -0.493 179.766 179.503 -0.238 -179.4335 0.3037 -0.3912 179.346 -3.4153 177.712 176.6656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 654 A 654 1052 681 96 96 2538.0117071951 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 -0.0408594723 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.703577 0.000000 3.740142 3.738685 0.000000 5.916177 5.640322 2.184535 0.000000 5.226412 5.184732 2.161420 2.162850 0.000000 5.193732 5.544956 2.752493 2.864185 4.310004 0.000000 4.909565 6.248095 4.034181 4.776919 5.604374 2.287517 0.000000 5.746562 7.309905 4.215634 4.455725 4.714502 3.501077 2.706245 0.000000 5.922353 6.881658 3.447136 3.222944 2.587445 4.282810 4.770106 2.765633 0.000000 4.876817 5.627238 4.797478 5.837604 6.839360 3.151556 2.466342 5.134330 6.785882 0.000000 5.367238 6.488391 4.892524 5.666244 6.702458 2.860299 1.424698 4.097248 6.138814 1.407174 0.000000 3.645406 4.140806 3.806296 5.228851 5.949022 3.047216 2.940847 5.233517 6.346233 1.486437 2.535764 0.000000 5.921485 6.439518 6.060825 7.006357 8.136019 4.317387 3.725650 6.429618 8.158215 1.401533 2.406727 2.497269 0.000000 6.672017 7.857269 6.197507 6.726648 7.895042 3.910258 2.420623 4.722280 7.059134 2.435720 1.396110 3.811264 2.776337 0.000000 2.370558 3.634723 3.528472 5.351080 5.554870 3.572492 3.067440 4.884421 5.872770 2.506262 3.134997 1.401123 3.609684 4.452086 0.000000 4.116584 3.638141 3.804238 5.074647 5.931003 3.360071 4.050754 6.165298 6.832383 2.506797 3.651819 1.399643 3.089403 4.846937 2.413532 0.000000 7.127025 7.815490 7.154146 7.885604 9.141417 5.072985 4.211645 6.847057 8.871200 2.436577 2.787669 3.786902 1.391941 2.408375 4.800387 4.436995 0.000000 7.449769 8.442178 7.216646 7.769547 9.039147 4.911451 3.704419 6.110747 8.387870 2.817456 2.418772 4.302564 2.411311 1.391517 5.141650 5.169772 1.394152 0.000000 4.877932 5.823705 2.983709 3.431698 4.417193 1.224344 1.355467 2.419821 3.791769 3.139340 2.456659 3.173661 4.447776 3.499891 3.330010 3.918426 5.099351 4.718334 0.000000 5.068152 6.245826 2.956699 3.226063 3.681811 2.393814 2.402947 1.337727 2.385519 4.544095 3.769688 4.401072 5.892907 4.682121 4.160669 5.129576 6.515193 6.004813 1.514062 0.000000 5.135956 5.972915 2.387844 2.393256 2.373288 2.987081 3.686990 2.374347 1.330847 5.534565 4.983332 5.082942 6.895617 5.997180 4.745859 5.539886 7.659952 7.274295 2.579219 1.405039 0.000000 1.356115 2.364235 3.226479 5.311539 5.116739 4.244107 4.209550 5.550090 5.924359 3.768271 4.456335 2.403458 4.778449 5.805340 1.381008 2.760597 6.056960 6.490602 4.146395 4.697558 4.899497 0.000000 3.631454 2.377192 3.538186 5.045572 5.528121 4.087209 4.987254 6.713677 6.882127 3.791611 4.852482 2.431057 4.421617 6.130809 2.797842 1.393058 5.793583 6.531355 4.648202 5.584558 5.680492 2.403359 0.000000 2.364040 1.354798 3.230930 5.160639 5.099956 4.470794 5.041408 6.428871 6.439220 4.272704 5.167435 2.786280 5.111034 6.524137 2.409918 2.392295 6.478563 7.087885 4.735621 5.380813 5.369328 1.387759 1.382482 0.000000 4.868835 5.008316 1.348396 1.351042 1.348224 2.969370 4.363180 3.801018 2.405384 5.619969 5.424993 4.871597 6.915080 6.592402 4.649055 4.946857 7.862454 7.726982 3.119285 2.593421 1.528198 4.495399 4.812348 4.578666 0.000000 6.426708 8.043906 4.863213 4.927649 4.796379 4.630036 4.027163 1.329098 2.372078 6.440711 5.419537 6.442200 7.749368 5.993679 5.955341 7.326512 8.163208 7.385192 3.650874 2.292348 2.674493 6.442861 7.734093 7.319875 4.198826 0.000000 6.529730 7.867806 4.555048 4.408512 3.900344 4.944962 4.900461 2.370299 1.330348 7.173726 6.318201 6.935931 8.532887 7.054797 6.403687 7.624920 9.092606 8.434719 4.196319 2.686182 2.280876 6.626211 7.817425 7.338886 3.642823 1.394088 0.000000 5.957551 6.142920 6.349736 7.409214 8.483500 4.919959 4.604551 7.278087 8.793468 2.144972 3.388218 2.680458 1.084222 3.860458 3.811781 2.883693 2.147808 3.392949 5.191252 6.629171 7.504153 4.768773 4.089655 4.887388 7.333742 8.582997 9.274827 0.000000 5.181949 6.860113 4.599851 5.348464 5.942794 3.147157 1.013660 2.252877 4.707053 3.262249 2.100421 3.758784 4.441922 2.709927 3.610745 4.961645 4.765026 4.059585 2.022830 2.471688 3.837263 4.716444 5.828116 5.713905 4.794198 3.498417 4.569914 5.360493 0.000000 7.232468 8.582183 6.557137 6.898550 8.041425 4.238990 2.613894 4.347864 6.870638 3.410172 2.143501 4.676683 3.860630 1.084560 5.157218 5.744304 3.396272 2.156041 3.651937 4.574003 5.947738 6.483346 6.975041 7.281588 6.756114 5.523974 6.687073 4.944803 2.576501 0.000000 2.591569 4.489775 4.075096 5.843655 5.924669 3.951748 2.792403 4.468223 5.806225 2.745252 2.990621 2.174098 3.866636 4.178376 1.082665 3.408238 4.848188 4.972493 3.372550 4.030314 4.795214 2.126574 3.880030 3.380182 5.022589 5.506588 6.119790 4.254082 3.049480 4.754122 0.000000 5.199404 4.514558 4.481022 5.358728 6.529041 3.561853 4.470520 6.695448 7.425097 2.712480 3.862459 2.152093 2.925294 4.862246 3.395871 1.083040 4.154011 4.988639 4.321366 5.654318 6.104464 3.843455 2.142523 3.371434 5.486185 7.899184 8.223477 2.629014 5.443969 5.794494 4.309858 0.000000 7.967203 8.517633 8.118494 8.832752 10.135188 6.060422 5.295781 7.924564 9.941101 3.413329 3.871809 4.644194 2.147991 3.393792 5.686447 5.126874 1.084170 2.155054 6.160548 7.590650 8.718169 6.881963 6.447302 7.212289 8.863188 9.238508 10.173724 2.469985 5.833821 4.297737 5.773901 4.721420 0.000000 8.478098 9.525466 8.214659 8.644106 9.967577 5.815248 4.567282 6.762494 9.158714 3.901462 3.399033 5.386366 3.397192 2.147681 6.196238 6.232649 2.156976 1.084046 5.589814 6.795189 8.104347 7.554808 7.602230 8.171331 8.645275 7.982010 9.103221 4.292818 4.785810 2.482852 5.959947 5.992113 2.491204 0.000000 4.495385 2.610596 4.077933 5.321126 5.867774 4.737686 5.924632 7.577341 7.506948 4.672552 5.759312 3.420459 5.144756 6.988220 3.880995 2.167465 6.487736 7.306095 5.465911 6.378686 6.332897 3.379566 1.083395 2.133137 5.273762 8.562325 8.538423 4.688009 6.804201 7.845397 4.962963 2.491609 7.046102 8.354032 0.000000 7.151642 8.961111 5.910918 5.995608 5.837424 5.536095 4.621444 2.069007 3.355007 7.066248 5.941301 7.200304 8.317974 6.328176 6.680642 8.185713 8.601410 7.704108 4.487520 3.266471 3.758445 7.243726 8.656728 8.215664 5.281560 1.084316 2.165958 9.205549 3.910264 5.719342 6.098754 8.755138 9.657506 8.191894 9.525967 0.000000 7.339879 8.689247 5.455020 5.205901 4.474109 6.004093 5.956656 3.353728 2.068803 8.248777 7.375361 7.994175 9.608002 8.065993 7.405661 8.670046 10.148628 9.452417 5.278759 3.769939 3.255368 7.552923 8.799336 8.259536 4.473790 2.166226 1.084144 10.352318 5.564853 7.637959 7.092245 9.281408 11.229488 10.083781 9.493858 2.522619 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:-.0317,2.6396,2.4848;.0339,4.456,.4833;-1.654,1.3039,-.6092;-2.5354,.3035,-2.3396;-3.8007,1.2315,-.851;-.0151,-.7364,-1.462;.7685,-1.7486,.4338;-1.7453,-2.6201,.9287;-3.9554,-1.1425,.1665;2.7884,-.4212,-.0572;2.1612,-1.6645,.1454;2.0632,.8686,.084;4.1523,-.4187,-.3796;2.8932,-2.8511,.074;1.3407,1.1522,1.2505;2.1002,1.8216,-.9404;4.8819,-1.6014,-.4587;4.2536,-2.8224,-.2173;-.2079,-1.2967,-.3906;-1.607,-1.5598,.1249;-2.7314,-.7913,-.2205;.6737,2.3563,1.3618;1.4252,3.0341,-.8181;.7109,3.2915,.3372;-2.6703,.5145,-1.012;-2.9669,-2.9593,1.3278;-4.084,-2.2342,.9157;4.6482,.5321,-.5399;.476,-2.353,1.1932;2.3823,-3.7948,.2313;1.2924,.4502,2.0734;2.64,1.6053,-1.854;5.939,-1.5679,-.6968;4.8138,-3.749,-.2692;1.4337,3.7719,-1.6114;-3.0623,-3.8186,1.9822;-5.0861,-2.5271,1.2077; 0.2410422 0.1736949 0.1216123 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= 1.31D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 8.75D-07 NBFU= 650 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= 669 669 669 669 669 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08669288424 -1431.08669288439 -0.000000000152 -1431.08669288 2 1.425922211798e+03 -8.436368534377e+03 3.041386488863e+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= 780000000 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= 5.32D-14 1.00D-09 XBig12= 3.08D+02 7.92D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 5.32D-14 1.00D-09 XBig12= 5.93D+01 1.18D+00. 111 vectors produced by pass 2 Test12= 5.32D-14 1.00D-09 XBig12= 5.22D-01 6.31D-02. 111 vectors produced by pass 3 Test12= 5.32D-14 1.00D-09 XBig12= 3.51D-03 4.12D-03. 111 vectors produced by pass 4 Test12= 5.32D-14 1.00D-09 XBig12= 1.29D-05 2.86D-04. 111 vectors produced by pass 5 Test12= 5.32D-14 1.00D-09 XBig12= 2.76D-08 1.40D-05. 65 vectors produced by pass 6 Test12= 5.32D-14 1.00D-09 XBig12= 5.00D-11 4.90D-07. 3 vectors produced by pass 7 Test12= 5.32D-14 1.00D-09 XBig12= 9.10D-14 3.05D-08. 1 vectors produced by pass 8 Test12= 5.32D-14 1.00D-09 XBig12= 1.86D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 735 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.882 -31.225 347.823 -39.647 -41.832 245.141 401.308 -36.729 398.596 -46.820 -55.960 306.885 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT122149.700S 2022-01-13T19:27:52.000 -24.72261 -24.72242 -24.72150 -24.70592 -24.70521 -19.11414 -14.36022 -14.36009 -14.35977 -10.44527 -10.30173 -10.27265 -10.27151 -10.26665 -10.26139 -10.24147 -10.24023 -10.22996 -10.20127 -10.19984 -10.19201 -10.19110 -10.18688 -10.18481 -10.18320 -10.18253 -10.18074 -1.33060 -1.24928 -1.24221 -1.23997 -1.23611 -1.06863 -1.02015 -0.96060 -0.94294 -0.88726 -0.86318 -0.83066 -0.79542 -0.77043 -0.76587 -0.74415 -0.73812 -0.70519 -0.68075 -0.65720 -0.64558 -0.63795 -0.61637 -0.61013 -0.60774 -0.60197 -0.58975 -0.57020 -0.56708 -0.55613 -0.54282 -0.52801 -0.52508 -0.50107 -0.49937 -0.49056 -0.48924 -0.48442 -0.47908 -0.46715 -0.46632 -0.46288 -0.46161 -0.45285 -0.44752 -0.44478 -0.44349 -0.43825 -0.43322 -0.42758 -0.42247 -0.41826 -0.40912 -0.39977 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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 -0.170673 -0.187241 -0.037791 -0.083357 -0.123947 -0.311125 -0.150289 -0.000410 -0.019509 0.675642 0.075134 1.769284 -0.452670 -0.301015 -0.666638 -0.696260 -0.419362 -0.213389 -0.019581 0.347953 -0.564275 -0.454027 -0.049928 -0.129278 0.142352 0.129924 -0.000345 0.160235 0.362043 0.162639 0.179828 0.166182 0.163533 0.165007 0.177155 0.186486 0.187713 -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 -0.170673 -0.187241 -0.037791 -0.083357 -0.123947 -0.311125 0.211753 -0.000410 -0.019509 0.675642 0.075134 1.769284 -0.292434 -0.138377 -0.486810 -0.530079 -0.255829 -0.048382 -0.019581 0.347953 -0.564275 -0.454027 0.127226 -0.129278 0.142352 0.316410 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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 CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 2538.0117071951 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 -0.0408594723 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.703577 0.000000 3.740142 3.738685 0.000000 5.916177 5.640322 2.184535 0.000000 5.226412 5.184732 2.161420 2.162850 0.000000 5.193732 5.544956 2.752493 2.864185 4.310004 0.000000 4.909565 6.248095 4.034181 4.776919 5.604374 2.287517 0.000000 5.746562 7.309905 4.215634 4.455725 4.714502 3.501077 2.706245 0.000000 5.922353 6.881658 3.447136 3.222944 2.587445 4.282810 4.770106 2.765633 0.000000 4.876817 5.627238 4.797478 5.837604 6.839360 3.151556 2.466342 5.134330 6.785882 0.000000 5.367238 6.488391 4.892524 5.666244 6.702458 2.860299 1.424698 4.097248 6.138814 1.407174 0.000000 3.645406 4.140806 3.806296 5.228851 5.949022 3.047216 2.940847 5.233517 6.346233 1.486437 2.535764 0.000000 5.921485 6.439518 6.060825 7.006357 8.136019 4.317387 3.725650 6.429618 8.158215 1.401533 2.406727 2.497269 0.000000 6.672017 7.857269 6.197507 6.726648 7.895042 3.910258 2.420623 4.722280 7.059134 2.435720 1.396110 3.811264 2.776337 0.000000 2.370558 3.634723 3.528472 5.351080 5.554870 3.572492 3.067440 4.884421 5.872770 2.506262 3.134997 1.401123 3.609684 4.452086 0.000000 4.116584 3.638141 3.804238 5.074647 5.931003 3.360071 4.050754 6.165298 6.832383 2.506797 3.651819 1.399643 3.089403 4.846937 2.413532 0.000000 7.127025 7.815490 7.154146 7.885604 9.141417 5.072985 4.211645 6.847057 8.871200 2.436577 2.787669 3.786902 1.391941 2.408375 4.800387 4.436995 0.000000 7.449769 8.442178 7.216646 7.769547 9.039147 4.911451 3.704419 6.110747 8.387870 2.817456 2.418772 4.302564 2.411311 1.391517 5.141650 5.169772 1.394152 0.000000 4.877932 5.823705 2.983709 3.431698 4.417193 1.224344 1.355467 2.419821 3.791769 3.139340 2.456659 3.173661 4.447776 3.499891 3.330010 3.918426 5.099351 4.718334 0.000000 5.068152 6.245826 2.956699 3.226063 3.681811 2.393814 2.402947 1.337727 2.385519 4.544095 3.769688 4.401072 5.892907 4.682121 4.160669 5.129576 6.515193 6.004813 1.514062 0.000000 5.135956 5.972915 2.387844 2.393256 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6.426708 8.043906 4.863213 4.927649 4.796379 4.630036 4.027163 1.329098 2.372078 6.440711 5.419537 6.442200 7.749368 5.993679 5.955341 7.326512 8.163208 7.385192 3.650874 2.292348 2.674493 6.442861 7.734093 7.319875 4.198826 0.000000 6.529730 7.867806 4.555048 4.408512 3.900344 4.944962 4.900461 2.370299 1.330348 7.173726 6.318201 6.935931 8.532887 7.054797 6.403687 7.624920 9.092606 8.434719 4.196319 2.686182 2.280876 6.626211 7.817425 7.338886 3.642823 1.394088 0.000000 5.957551 6.142920 6.349736 7.409214 8.483500 4.919959 4.604551 7.278087 8.793468 2.144972 3.388218 2.680458 1.084222 3.860458 3.811781 2.883693 2.147808 3.392949 5.191252 6.629171 7.504153 4.768773 4.089655 4.887388 7.333742 8.582997 9.274827 0.000000 5.181949 6.860113 4.599851 5.348464 5.942794 3.147157 1.013660 2.252877 4.707053 3.262249 2.100421 3.758784 4.441922 2.709927 3.610745 4.961645 4.765026 4.059585 2.022830 2.471688 3.837263 4.716444 5.828116 5.713905 4.794198 3.498417 4.569914 5.360493 0.000000 7.232468 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7.590650 8.718169 6.881963 6.447302 7.212289 8.863188 9.238508 10.173724 2.469985 5.833821 4.297737 5.773901 4.721420 0.000000 8.478098 9.525466 8.214659 8.644106 9.967577 5.815248 4.567282 6.762494 9.158714 3.901462 3.399033 5.386366 3.397192 2.147681 6.196238 6.232649 2.156976 1.084046 5.589814 6.795189 8.104347 7.554808 7.602230 8.171331 8.645275 7.982010 9.103221 4.292818 4.785810 2.482852 5.959947 5.992113 2.491204 0.000000 4.495385 2.610596 4.077933 5.321126 5.867774 4.737686 5.924632 7.577341 7.506948 4.672552 5.759312 3.420459 5.144756 6.988220 3.880995 2.167465 6.487736 7.306095 5.465911 6.378686 6.332897 3.379566 1.083395 2.133137 5.273762 8.562325 8.538423 4.688009 6.804201 7.845397 4.962963 2.491609 7.046102 8.354032 0.000000 7.151642 8.961111 5.910918 5.995608 5.837424 5.536095 4.621444 2.069007 3.355007 7.066248 5.941301 7.200304 8.317974 6.328176 6.680642 8.185713 8.601410 7.704108 4.487520 3.266471 3.758445 7.243726 8.656728 8.215664 5.281560 1.084316 2.165958 9.205549 3.910264 5.719342 6.098754 8.755138 9.657506 8.191894 9.525967 0.000000 7.339879 8.689247 5.455020 5.205901 4.474109 6.004093 5.956656 3.353728 2.068803 8.248777 7.375361 7.994175 9.608002 8.065993 7.405661 8.670046 10.148628 9.452417 5.278759 3.769939 3.255368 7.552923 8.799336 8.259536 4.473790 2.166226 1.084144 10.352318 5.564853 7.637959 7.092245 9.281408 11.229488 10.083781 9.493858 2.522619 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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0.2410422 0.1736949 0.1216123 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= 1.31D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 8.75D-07 NBFU= 650 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= 669 669 669 669 669 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08669288427 -1431.08669288 1 1.425922211901e+03 -8.436368534424e+03 3.041386488807e+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. 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2.59134 2.59398 2.60057 2.61279 2.62733 2.63723 2.64492 2.69252 2.69806 2.70796 2.71350 2.72697 2.73607 2.74288 2.75284 2.75638 2.76301 2.76831 2.77588 2.77649 2.78446 2.79533 2.80632 2.81796 2.82412 2.83185 2.84010 2.84696 2.85775 2.86021 2.86383 2.88446 2.90014 2.90235 2.91053 2.91781 2.92297 2.92713 2.94187 2.94678 2.95770 2.96567 2.98842 3.00361 3.01336 3.02926 3.03268 3.07700 3.10115 3.10945 3.12582 3.13109 3.16878 3.18593 3.20144 3.21436 3.24608 3.26224 3.28952 3.35106 3.35484 3.38158 3.39229 3.39574 3.41721 3.42550 3.45033 3.52495 3.53539 3.54930 3.56814 3.59272 3.61423 3.64284 3.66621 3.68940 3.70811 3.72908 3.74458 3.75307 3.76097 3.76953 3.77573 3.77942 3.78222 3.79370 3.81911 3.84517 3.84878 3.86434 3.88103 3.91111 3.91572 3.91934 3.93097 3.94381 3.96700 3.97835 3.99593 4.02948 4.04127 4.05704 4.09280 4.10187 4.10562 4.11215 4.14409 4.15453 4.18433 4.19402 4.19771 4.21094 4.34531 4.42969 4.54735 4.65949 4.81359 4.83772 4.84145 4.86790 4.90357 4.92783 4.94528 4.97517 5.09079 5.17301 5.32508 5.39537 5.84212 6.32850 6.34963 6.35694 6.37316 6.39109 6.39720 6.39957 6.41205 6.47290 6.48748 6.50121 6.67543 6.75942 6.79617 6.82098 23.52629 23.56440 23.69182 23.71617 23.84114 23.88543 23.92728 23.93476 23.95623 23.97656 24.00203 24.02741 24.05669 24.07431 24.09260 24.09881 24.17353 24.18878 35.53734 35.64951 35.71223 50.04604 66.75734 66.77100 66.80219 66.82368 66.83254 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 -0.170673 -0.187241 -0.037791 -0.083357 -0.123947 -0.311125 -0.150289 -0.000410 -0.019509 0.675642 0.075134 1.769284 -0.452670 -0.301015 -0.666638 -0.696260 -0.419362 -0.213389 -0.019581 0.347953 -0.564275 -0.454027 -0.049928 -0.129278 0.142352 0.129924 -0.000345 0.160235 0.362043 0.162639 0.179828 0.166182 0.163533 0.165007 0.177155 0.186486 0.187713 -0.00000 2.2550 -8.1873 3.8738 9.3340 -130.8230 -140.2339 -156.1067 16.4098 -13.9256 -17.9928 11.5649 2.1539 -13.7188 16.4098 -13.9256 -17.9928 -5.0131 -64.3009 4.3529 -26.7793 -74.4264 19.2091 -27.9502 8.8003 -7.5593 16.3357 -5798.7897 -3982.0428 -1069.1430 124.1665 -245.2126 35.9941 -170.3837 30.0248 -50.1976 -1417.2762 -1223.0821 -817.0528 -84.9154 -83.0559 68.1421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-303 APULGAR 2022-01-13T00:00:00.000 0 Wavefunction pyraziflumid CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1431.0866929 RMSD=1.608e-09 Dipole=0.8087481,-2.2217578,-2.8098664 Quadrupole=8.2396117,-9.6371264,1.3975148,8.8246227,-19.1171737,0.7432647 PG=C01 [X(C18H10F5N3O1)] 0 -2.133066694 2.6350746886 -1.110539087 0 -2.7444431202 3.1185698158 1.4782403877 0 0.6675560158 1.6250968402 1.1533331379 0 2.3612364046 0.8698409631 2.3079891441 0 2.4326659536 2.8427165356 1.4244857921 0 0.7960834693 -1.1179650822 0.9654242611 0 0.3080096849 -1.6234204309 -1.2115081845 0 2.6398260777 -0.4568927632 -1.9364954285 0 3.6813376983 1.6773645893 -0.5191306848 0 -1.9072972003 -2.163744118 -0.2716620023 0 -0.7483675475 -2.5485872778 -0.9708870506 0 -2.1308209273 -0.7694631202 0.1925725926 0 -2.8855474307 -3.1390643014 -0.0348666701 0 -0.6075327686 -3.8511529732 -1.453184015 0 -2.0251575193 0.3021525968 -0.7038766204 0 -2.4600012649 -0.5080989053 1.5276120278 0 -2.7430899703 -4.4402166735 -0.5083724716 0 -1.6059498997 -4.7950177792 -1.2327266396 0 1.0059196957 -0.9944539518 -0.2344642588 0 2.1150869692 -0.1061619773 -0.7570251339 0 2.6247026786 1.0064949945 -0.0667923849 0 -2.2363709042 1.5900812137 -0.2524226148 0 -2.6726471917 0.7945649266 1.973100294 0 -2.5553307399 1.8390619968 1.0750367627 0 2.0138977178 1.578964369 1.211716746 0 3.6846144866 0.2250392381 -2.3946295023 0 4.2303533544 1.2792195929 -1.6636336825 0 -3.7830887005 -2.8570125966 0.5040247764 0 0.6980211027 -1.5797935498 -2.1461177305 0 0.2982594706 -4.1200292106 -1.9856465853 0 -1.7833025685 0.1475460362 -1.7477951467 0 -2.5259040338 -1.3270314262 2.2332905057 0 -3.5225841893 -5.17026393 -0.3217053431 0 -1.4880777707 -5.8035444495 -1.6123775595 0 -2.9118392412 1.009528876 3.0076641021 0 4.0962075405 -0.0685550754 -3.3538656988 0 5.1047876985 1.8158705262 -2.013973122 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:-2.1331,2.6351,-1.1105;-2.7444,3.1186,1.4782;.6676,1.6251,1.1533;2.3612,.8698,2.308;2.4327,2.8427,1.4245;.7961,-1.118,.9654;.308,-1.6234,-1.2115;2.6398,-.4569,-1.9365;3.6813,1.6774,-.5191;-1.9073,-2.1637,-.2717;-.7484,-2.5486,-.9709;-2.1308,-.7695,.1926;-2.8855,-3.1391,-.0349;-.6075,-3.8512,-1.4532;-2.0252,.3022,-.7039;-2.46,-.5081,1.5276;-2.7431,-4.4402,-.5084;-1.6059,-4.795,-1.2327;1.0059,-.9945,-.2345;2.1151,-.1062,-.757;2.6247,1.0065,-.0668;-2.2364,1.5901,-.2524;-2.6726,.7946,1.9731;-2.5553,1.8391,1.075;2.0139,1.579,1.2117;3.6846,.225,-2.3946;4.2304,1.2792,-1.6636;-3.7831,-2.857,.504;.698,-1.5798,-2.1461;.2983,-4.12,-1.9856;-1.7833,.1475,-1.7478;-2.5259,-1.327,2.2333;-3.5226,-5.1703,-.3217;-1.4881,-5.8035,-1.6124;-2.9118,1.0095,3.0077;4.0962,-.0686,-3.3539;5.1048,1.8159,-2.014; 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 CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 2538.0117071951 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 -0.0408594723 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.703577 0.000000 3.740142 3.738685 0.000000 5.916177 5.640322 2.184535 0.000000 5.226412 5.184732 2.161420 2.162850 0.000000 5.193732 5.544956 2.752493 2.864185 4.310004 0.000000 4.909565 6.248095 4.034181 4.776919 5.604374 2.287517 0.000000 5.746562 7.309905 4.215634 4.455725 4.714502 3.501077 2.706245 0.000000 5.922353 6.881658 3.447136 3.222944 2.587445 4.282810 4.770106 2.765633 0.000000 4.876817 5.627238 4.797478 5.837604 6.839360 3.151556 2.466342 5.134330 6.785882 0.000000 5.367238 6.488391 4.892524 5.666244 6.702458 2.860299 1.424698 4.097248 6.138814 1.407174 0.000000 3.645406 4.140806 3.806296 5.228851 5.949022 3.047216 2.940847 5.233517 6.346233 1.486437 2.535764 0.000000 5.921485 6.439518 6.060825 7.006357 8.136019 4.317387 3.725650 6.429618 8.158215 1.401533 2.406727 2.497269 0.000000 6.672017 7.857269 6.197507 6.726648 7.895042 3.910258 2.420623 4.722280 7.059134 2.435720 1.396110 3.811264 2.776337 0.000000 2.370558 3.634723 3.528472 5.351080 5.554870 3.572492 3.067440 4.884421 5.872770 2.506262 3.134997 1.401123 3.609684 4.452086 0.000000 4.116584 3.638141 3.804238 5.074647 5.931003 3.360071 4.050754 6.165298 6.832383 2.506797 3.651819 1.399643 3.089403 4.846937 2.413532 0.000000 7.127025 7.815490 7.154146 7.885604 9.141417 5.072985 4.211645 6.847057 8.871200 2.436577 2.787669 3.786902 1.391941 2.408375 4.800387 4.436995 0.000000 7.449769 8.442178 7.216646 7.769547 9.039147 4.911451 3.704419 6.110747 8.387870 2.817456 2.418772 4.302564 2.411311 1.391517 5.141650 5.169772 1.394152 0.000000 4.877932 5.823705 2.983709 3.431698 4.417193 1.224344 1.355467 2.419821 3.791769 3.139340 2.456659 3.173661 4.447776 3.499891 3.330010 3.918426 5.099351 4.718334 0.000000 5.068152 6.245826 2.956699 3.226063 3.681811 2.393814 2.402947 1.337727 2.385519 4.544095 3.769688 4.401072 5.892907 4.682121 4.160669 5.129576 6.515193 6.004813 1.514062 0.000000 5.135956 5.972915 2.387844 2.393256 2.373288 2.987081 3.686990 2.374347 1.330847 5.534565 4.983332 5.082942 6.895617 5.997180 4.745859 5.539886 7.659952 7.274295 2.579219 1.405039 0.000000 1.356115 2.364235 3.226479 5.311539 5.116739 4.244107 4.209550 5.550090 5.924359 3.768271 4.456335 2.403458 4.778449 5.805340 1.381008 2.760597 6.056960 6.490602 4.146395 4.697558 4.899497 0.000000 3.631454 2.377192 3.538186 5.045572 5.528121 4.087209 4.987254 6.713677 6.882127 3.791611 4.852482 2.431057 4.421617 6.130809 2.797842 1.393058 5.793583 6.531355 4.648202 5.584558 5.680492 2.403359 0.000000 2.364040 1.354798 3.230930 5.160639 5.099956 4.470794 5.041408 6.428871 6.439220 4.272704 5.167435 2.786280 5.111034 6.524137 2.409918 2.392295 6.478563 7.087885 4.735621 5.380813 5.369328 1.387759 1.382482 0.000000 4.868835 5.008316 1.348396 1.351042 1.348224 2.969370 4.363180 3.801018 2.405384 5.619969 5.424993 4.871597 6.915080 6.592402 4.649055 4.946857 7.862454 7.726982 3.119285 2.593421 1.528198 4.495399 4.812348 4.578666 0.000000 6.426708 8.043906 4.863213 4.927649 4.796379 4.630036 4.027163 1.329098 2.372078 6.440711 5.419537 6.442200 7.749368 5.993679 5.955341 7.326512 8.163208 7.385192 3.650874 2.292348 2.674493 6.442861 7.734093 7.319875 4.198826 0.000000 6.529730 7.867806 4.555048 4.408512 3.900344 4.944962 4.900461 2.370299 1.330348 7.173726 6.318201 6.935931 8.532887 7.054797 6.403687 7.624920 9.092606 8.434719 4.196319 2.686182 2.280876 6.626211 7.817425 7.338886 3.642823 1.394088 0.000000 5.957551 6.142920 6.349736 7.409214 8.483500 4.919959 4.604551 7.278087 8.793468 2.144972 3.388218 2.680458 1.084222 3.860458 3.811781 2.883693 2.147808 3.392949 5.191252 6.629171 7.504153 4.768773 4.089655 4.887388 7.333742 8.582997 9.274827 0.000000 5.181949 6.860113 4.599851 5.348464 5.942794 3.147157 1.013660 2.252877 4.707053 3.262249 2.100421 3.758784 4.441922 2.709927 3.610745 4.961645 4.765026 4.059585 2.022830 2.471688 3.837263 4.716444 5.828116 5.713905 4.794198 3.498417 4.569914 5.360493 0.000000 7.232468 8.582183 6.557137 6.898550 8.041425 4.238990 2.613894 4.347864 6.870638 3.410172 2.143501 4.676683 3.860630 1.084560 5.157218 5.744304 3.396272 2.156041 3.651937 4.574003 5.947738 6.483346 6.975041 7.281588 6.756114 5.523974 6.687073 4.944803 2.576501 0.000000 2.591569 4.489775 4.075096 5.843655 5.924669 3.951748 2.792403 4.468223 5.806225 2.745252 2.990621 2.174098 3.866636 4.178376 1.082665 3.408238 4.848188 4.972493 3.372550 4.030314 4.795214 2.126574 3.880030 3.380182 5.022589 5.506588 6.119790 4.254082 3.049480 4.754122 0.000000 5.199404 4.514558 4.481022 5.358728 6.529041 3.561853 4.470520 6.695448 7.425097 2.712480 3.862459 2.152093 2.925294 4.862246 3.395871 1.083040 4.154011 4.988639 4.321366 5.654318 6.104464 3.843455 2.142523 3.371434 5.486185 7.899184 8.223477 2.629014 5.443969 5.794494 4.309858 0.000000 7.967203 8.517633 8.118494 8.832752 10.135188 6.060422 5.295781 7.924564 9.941101 3.413329 3.871809 4.644194 2.147991 3.393792 5.686447 5.126874 1.084170 2.155054 6.160548 7.590650 8.718169 6.881963 6.447302 7.212289 8.863188 9.238508 10.173724 2.469985 5.833821 4.297737 5.773901 4.721420 0.000000 8.478098 9.525466 8.214659 8.644106 9.967577 5.815248 4.567282 6.762494 9.158714 3.901462 3.399033 5.386366 3.397192 2.147681 6.196238 6.232649 2.156976 1.084046 5.589814 6.795189 8.104347 7.554808 7.602230 8.171331 8.645275 7.982010 9.103221 4.292818 4.785810 2.482852 5.959947 5.992113 2.491204 0.000000 4.495385 2.610596 4.077933 5.321126 5.867774 4.737686 5.924632 7.577341 7.506948 4.672552 5.759312 3.420459 5.144756 6.988220 3.880995 2.167465 6.487736 7.306095 5.465911 6.378686 6.332897 3.379566 1.083395 2.133137 5.273762 8.562325 8.538423 4.688009 6.804201 7.845397 4.962963 2.491609 7.046102 8.354032 0.000000 7.151642 8.961111 5.910918 5.995608 5.837424 5.536095 4.621444 2.069007 3.355007 7.066248 5.941301 7.200304 8.317974 6.328176 6.680642 8.185713 8.601410 7.704108 4.487520 3.266471 3.758445 7.243726 8.656728 8.215664 5.281560 1.084316 2.165958 9.205549 3.910264 5.719342 6.098754 8.755138 9.657506 8.191894 9.525967 0.000000 7.339879 8.689247 5.455020 5.205901 4.474109 6.004093 5.956656 3.353728 2.068803 8.248777 7.375361 7.994175 9.608002 8.065993 7.405661 8.670046 10.148628 9.452417 5.278759 3.769939 3.255368 7.552923 8.799336 8.259536 4.473790 2.166226 1.084144 10.352318 5.564853 7.637959 7.092245 9.281408 11.229488 10.083781 9.493858 2.522619 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:-.0317,2.6396,2.4848;.0339,4.456,.4833;-1.654,1.3039,-.6092;-2.5354,.3035,-2.3396;-3.8007,1.2315,-.851;-.0151,-.7364,-1.462;.7685,-1.7486,.4338;-1.7453,-2.6201,.9287;-3.9554,-1.1425,.1665;2.7884,-.4212,-.0572;2.1612,-1.6645,.1454;2.0632,.8686,.084;4.1523,-.4187,-.3796;2.8932,-2.8511,.074;1.3407,1.1522,1.2505;2.1002,1.8216,-.9404;4.8819,-1.6014,-.4587;4.2536,-2.8224,-.2173;-.2079,-1.2967,-.3906;-1.607,-1.5598,.1249;-2.7314,-.7913,-.2205;.6737,2.3563,1.3618;1.4252,3.0341,-.8181;.7109,3.2915,.3372;-2.6703,.5145,-1.012;-2.9669,-2.9593,1.3278;-4.084,-2.2342,.9157;4.6482,.5321,-.5399;.476,-2.353,1.1932;2.3823,-3.7948,.2313;1.2924,.4502,2.0734;2.64,1.6053,-1.854;5.939,-1.5679,-.6968;4.8138,-3.749,-.2692;1.4337,3.7719,-1.6114;-3.0623,-3.8186,1.9822;-5.0861,-2.5271,1.2077; 0.2410422 0.1736949 0.1216123 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= 1.31D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 8.75D-07 NBFU= 650 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= 669 669 669 669 669 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08669288427 -1431.08669288 1 1.425922211901e+03 -8.436368534424e+03 3.041386488807e+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 3.5763 346.69 0.0341 0.000 96 97 0.68616 -1430.95526721 2 Singlet-A 3.8744 320.01 0.0244 0.000 95 97 -0.13758 96 98 0.67849 3 Singlet-A 3.9182 316.43 0.0076 0.000 92 97 -0.34044 93 97 0.48962 94 97 -0.31225 96 97 -0.12161 4 Singlet-A 3.9563 313.39 0.0260 0.000 95 97 0.67767 96 98 0.12398 5 Singlet-A 4.1736 297.07 0.0004 0.000 91 97 -0.10600 92 98 -0.33427 93 98 0.48052 94 98 -0.30840 96 98 -0.10133 6 Singlet-A 4.2441 292.13 0.0428 0.000 95 98 0.69439 7 Singlet-A 4.3219 286.87 0.0103 0.000 92 97 -0.15652 93 97 0.26040 93 98 -0.11746 94 97 0.61015 8 Singlet-A 4.5373 273.25 0.0058 0.000 89 97 0.20128 90 97 0.12899 91 97 0.38040 91 98 -0.15118 92 97 0.34583 92 98 -0.14259 93 97 0.32609 9 Singlet-A 4.5966 269.73 0.0010 0.000 92 98 -0.14390 93 98 0.24356 94 97 0.10435 94 98 0.62151 10 Singlet-A 4.7750 259.65 0.0118 0.000 89 97 -0.12129 89 98 0.10521 90 97 -0.12707 91 97 -0.35793 91 98 0.17715 92 97 0.43012 93 97 0.22910 95 99 0.11810 96 99 -0.11279 96 100 0.12424 PT47155.600S 2022-01-13T20:01:33.000 -24.72261 -24.72242 -24.72150 -24.70592 -24.70521 -19.11414 -14.36022 -14.36009 -14.35977 -10.44527 -10.30173 -10.27265 -10.27151 -10.26665 -10.26139 -10.24147 -10.24023 -10.22996 -10.20127 -10.19984 -10.19201 -10.19110 -10.18688 -10.18481 -10.18320 -10.18253 -10.18074 -1.33060 -1.24928 -1.24221 -1.23997 -1.23611 -1.06863 -1.02015 -0.96060 -0.94294 -0.88726 -0.86318 -0.83066 -0.79542 -0.77043 -0.76587 -0.74415 -0.73812 -0.70519 -0.68075 -0.65720 -0.64558 -0.63795 -0.61637 -0.61013 -0.60774 -0.60197 -0.58975 -0.57020 -0.56708 -0.55613 -0.54282 -0.52801 -0.52508 -0.50107 -0.49937 -0.49056 -0.48924 -0.48442 -0.47908 -0.46715 -0.46632 -0.46288 -0.46161 -0.45285 -0.44752 -0.44478 -0.44349 -0.43825 -0.43322 -0.42758 -0.42247 -0.41826 -0.40912 -0.39977 -0.38706 -0.37237 -0.37078 -0.36462 -0.35964 -0.35719 -0.34240 -0.30873 -0.30602 -0.29821 -0.28293 -0.27648 -0.26632 -0.25482 -0.24140 -0.08920 -0.07915 -0.04187 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0.40085 0.40851 0.40898 0.41627 0.41900 0.42521 0.42951 0.43308 0.44587 0.44961 0.45752 0.46316 0.47329 0.47998 0.48932 0.49335 0.50849 0.51335 0.52016 0.52139 0.53102 0.53341 0.53732 0.53936 0.54404 0.55216 0.55391 0.56165 0.56657 0.57223 0.57344 0.57652 0.59092 0.59691 0.59964 0.61015 0.61722 0.61954 0.62074 0.62796 0.63119 0.63958 0.64121 0.64711 0.65108 0.66100 0.66489 0.67032 0.67713 0.68484 0.69178 0.69339 0.69739 0.70077 0.70806 0.71364 0.71534 0.72266 0.72947 0.73424 0.73529 0.74087 0.75083 0.75957 0.76723 0.77240 0.77460 0.77946 0.78653 0.79337 0.79729 0.81134 0.81461 0.81627 0.81905 0.82509 0.82674 0.83853 0.84329 0.85586 0.85918 0.86824 0.87805 0.88430 0.89218 0.89628 0.90099 0.90469 0.91349 0.92036 0.92543 0.94186 0.94805 0.94931 0.95570 0.96304 0.97296 0.97444 0.98809 0.99163 0.99803 1.00606 1.00868 1.01881 1.02985 1.03198 1.03699 1.04567 1.05164 1.05323 1.06669 1.07474 1.07983 1.08964 1.09036 1.10813 1.11288 1.13788 1.14021 1.14481 1.15487 1.15987 1.17343 1.18595 1.19247 1.21536 1.23472 1.24307 1.25307 1.25652 1.26910 1.29166 1.29777 1.30929 1.32736 1.34249 1.35057 1.36667 1.37981 1.39496 1.41506 1.42200 1.42676 1.43786 1.44692 1.45226 1.46303 1.46797 1.47095 1.48201 1.48969 1.49595 1.50317 1.50448 1.51207 1.51425 1.51645 1.52215 1.52774 1.53484 1.54187 1.54514 1.55101 1.55773 1.56153 1.57113 1.57355 1.57501 1.58556 1.58943 1.60349 1.60915 1.61703 1.62294 1.63429 1.63799 1.65635 1.66843 1.67320 1.67629 1.68918 1.70301 1.71422 1.71854 1.72098 1.73325 1.73866 1.74270 1.74823 1.75152 1.76281 1.77545 1.78607 1.78872 1.80493 1.81735 1.83111 1.84073 1.85449 1.85777 1.86770 1.87762 1.89111 1.90761 1.91526 1.92761 1.93018 1.93903 1.95147 1.96230 1.96623 1.97342 1.98388 1.98690 1.99893 2.00487 2.01232 2.02308 2.02396 2.03220 2.03431 2.04258 2.05802 2.06062 2.07409 2.08970 2.10112 2.10790 2.12679 2.14182 2.15075 2.15997 2.16433 2.19609 2.22061 2.22730 2.25155 2.26362 2.26825 2.28031 2.28653 2.30793 2.31890 2.32225 2.35807 2.36118 2.37226 2.37996 2.40825 2.41890 2.43720 2.44703 2.46335 2.48076 2.50767 2.55686 2.59134 2.59398 2.60057 2.61279 2.62733 2.63723 2.64492 2.69252 2.69806 2.70796 2.71350 2.72697 2.73607 2.74288 2.75284 2.75638 2.76301 2.76831 2.77588 2.77649 2.78446 2.79533 2.80632 2.81796 2.82412 2.83185 2.84010 2.84696 2.85775 2.86021 2.86383 2.88446 2.90014 2.90235 2.91053 2.91781 2.92297 2.92713 2.94187 2.94678 2.95770 2.96567 2.98842 3.00361 3.01336 3.02926 3.03268 3.07700 3.10115 3.10945 3.12582 3.13109 3.16878 3.18593 3.20144 3.21436 3.24608 3.26224 3.28952 3.35106 3.35484 3.38158 3.39229 3.39574 3.41721 3.42550 3.45033 3.52495 3.53539 3.54930 3.56814 3.59272 3.61423 3.64284 3.66621 3.68940 3.70811 3.72908 3.74458 3.75307 3.76097 3.76953 3.77573 3.77942 3.78222 3.79370 3.81911 3.84517 3.84878 3.86434 3.88103 3.91111 3.91572 3.91934 3.93097 3.94381 3.96700 3.97835 3.99593 4.02948 4.04127 4.05704 4.09280 4.10187 4.10562 4.11215 4.14409 4.15453 4.18433 4.19402 4.19771 4.21094 4.34531 4.42969 4.54735 4.65949 4.81359 4.83772 4.84145 4.86790 4.90357 4.92783 4.94528 4.97517 5.09079 5.17301 5.32508 5.39537 5.84212 6.32850 6.34963 6.35694 6.37316 6.39109 6.39720 6.39957 6.41205 6.47290 6.48748 6.50121 6.67543 6.75942 6.79617 6.82098 23.52629 23.56440 23.69182 23.71617 23.84114 23.88543 23.92728 23.93476 23.95623 23.97656 24.00203 24.02741 24.05669 24.07431 24.09260 24.09881 24.17353 24.18878 35.53734 35.64951 35.71223 50.04604 66.75734 66.77100 66.80219 66.82368 66.83254 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 -0.170673 -0.187241 -0.037791 -0.083357 -0.123947 -0.311125 -0.150289 -0.000410 -0.019509 0.675642 0.075134 1.769284 -0.452670 -0.301015 -0.666638 -0.696260 -0.419362 -0.213389 -0.019581 0.347953 -0.564275 -0.454027 -0.049928 -0.129278 0.142352 0.129924 -0.000345 0.160235 0.362043 0.162639 0.179828 0.166182 0.163533 0.165007 0.177155 0.186486 0.187713 -0.00000 2.2550 -8.1873 3.8738 9.3340 -130.8230 -140.2339 -156.1067 16.4098 -13.9256 -17.9928 11.5649 2.1539 -13.7188 16.4098 -13.9256 -17.9928 -5.0131 -64.3009 4.3529 -26.7793 -74.4264 19.2091 -27.9502 8.8003 -7.5593 16.3357 -5798.7897 -3982.0428 -1069.1430 124.1665 -245.2126 35.9941 -170.3837 30.0248 -50.1976 -1417.2762 -1223.0821 -817.0528 -84.9154 -83.0559 68.1421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-303 APULGAR 2022-01-13T00:00:00.000 0 Electronic spectrum pyraziflumid CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1431.0866929 RMSD=2.074e-09 PG=C01 [X(C18H10F5N3O1)] 0 -2.133066694 2.6350746886 -1.110539087 0 -2.7444431202 3.1185698158 1.4782403877 0 0.6675560158 1.6250968402 1.1533331379 0 2.3612364046 0.8698409631 2.3079891441 0 2.4326659536 2.8427165356 1.4244857921 0 0.7960834693 -1.1179650822 0.9654242611 0 0.3080096849 -1.6234204309 -1.2115081845 0 2.6398260777 -0.4568927632 -1.9364954285 0 3.6813376983 1.6773645893 -0.5191306848 0 -1.9072972003 -2.163744118 -0.2716620023 0 -0.7483675475 -2.5485872778 -0.9708870506 0 -2.1308209273 -0.7694631202 0.1925725926 0 -2.8855474307 -3.1390643014 -0.0348666701 0 -0.6075327686 -3.8511529732 -1.453184015 0 -2.0251575193 0.3021525968 -0.7038766204 0 -2.4600012649 -0.5080989053 1.5276120278 0 -2.7430899703 -4.4402166735 -0.5083724716 0 -1.6059498997 -4.7950177792 -1.2327266396 0 1.0059196957 -0.9944539518 -0.2344642588 0 2.1150869692 -0.1061619773 -0.7570251339 0 2.6247026786 1.0064949945 -0.0667923849 0 -2.2363709042 1.5900812137 -0.2524226148 0 -2.6726471917 0.7945649266 1.973100294 0 -2.5553307399 1.8390619968 1.0750367627 0 2.0138977178 1.578964369 1.211716746 0 3.6846144866 0.2250392381 -2.3946295023 0 4.2303533544 1.2792195929 -1.6636336825 0 -3.7830887005 -2.8570125966 0.5040247764 0 0.6980211027 -1.5797935498 -2.1461177305 0 0.2982594706 -4.1200292106 -1.9856465853 0 -1.7833025685 0.1475460362 -1.7477951467 0 -2.5259040338 -1.3270314262 2.2332905057 0 -3.5225841893 -5.17026393 -0.3217053431 0 -1.4880777707 -5.8035444495 -1.6123775595 0 -2.9118392412 1.009528876 3.0076641021 0 4.0962075405 -0.0685550754 -3.3538656988 0 5.1047876985 1.8158705262 -2.013973122 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:-2.1331,2.6351,-1.1105;-2.7444,3.1186,1.4782;.6676,1.6251,1.1533;2.3612,.8698,2.308;2.4327,2.8427,1.4245;.7961,-1.118,.9654;.308,-1.6234,-1.2115;2.6398,-.4569,-1.9365;3.6813,1.6774,-.5191;-1.9073,-2.1637,-.2717;-.7484,-2.5486,-.9709;-2.1308,-.7695,.1926;-2.8855,-3.1391,-.0349;-.6075,-3.8512,-1.4532;-2.0252,.3022,-.7039;-2.46,-.5081,1.5276;-2.7431,-4.4402,-.5084;-1.6059,-4.795,-1.2327;1.0059,-.9945,-.2345;2.1151,-.1062,-.757;2.6247,1.0065,-.0668;-2.2364,1.5901,-.2524;-2.6726,.7946,1.9731;-2.5553,1.8391,1.075;2.0139,1.579,1.2117;3.6846,.225,-2.3946;4.2304,1.2792,-1.6636;-3.7831,-2.857,.504;.698,-1.5798,-2.1461;.2983,-4.12,-1.9856;-1.7833,.1475,-1.7478;-2.5259,-1.327,2.2333;-3.5226,-5.1703,-.3217;-1.4881,-5.8035,-1.6124;-2.9118,1.0095,3.0077;4.0962,-.0686,-3.3539;5.1048,1.8159,-2.014; 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 CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 2538.0117071951 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 -0.0408594723 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.703577 0.000000 3.740142 3.738685 0.000000 5.916177 5.640322 2.184535 0.000000 5.226412 5.184732 2.161420 2.162850 0.000000 5.193732 5.544956 2.752493 2.864185 4.310004 0.000000 4.909565 6.248095 4.034181 4.776919 5.604374 2.287517 0.000000 5.746562 7.309905 4.215634 4.455725 4.714502 3.501077 2.706245 0.000000 5.922353 6.881658 3.447136 3.222944 2.587445 4.282810 4.770106 2.765633 0.000000 4.876817 5.627238 4.797478 5.837604 6.839360 3.151556 2.466342 5.134330 6.785882 0.000000 5.367238 6.488391 4.892524 5.666244 6.702458 2.860299 1.424698 4.097248 6.138814 1.407174 0.000000 3.645406 4.140806 3.806296 5.228851 5.949022 3.047216 2.940847 5.233517 6.346233 1.486437 2.535764 0.000000 5.921485 6.439518 6.060825 7.006357 8.136019 4.317387 3.725650 6.429618 8.158215 1.401533 2.406727 2.497269 0.000000 6.672017 7.857269 6.197507 6.726648 7.895042 3.910258 2.420623 4.722280 7.059134 2.435720 1.396110 3.811264 2.776337 0.000000 2.370558 3.634723 3.528472 5.351080 5.554870 3.572492 3.067440 4.884421 5.872770 2.506262 3.134997 1.401123 3.609684 4.452086 0.000000 4.116584 3.638141 3.804238 5.074647 5.931003 3.360071 4.050754 6.165298 6.832383 2.506797 3.651819 1.399643 3.089403 4.846937 2.413532 0.000000 7.127025 7.815490 7.154146 7.885604 9.141417 5.072985 4.211645 6.847057 8.871200 2.436577 2.787669 3.786902 1.391941 2.408375 4.800387 4.436995 0.000000 7.449769 8.442178 7.216646 7.769547 9.039147 4.911451 3.704419 6.110747 8.387870 2.817456 2.418772 4.302564 2.411311 1.391517 5.141650 5.169772 1.394152 0.000000 4.877932 5.823705 2.983709 3.431698 4.417193 1.224344 1.355467 2.419821 3.791769 3.139340 2.456659 3.173661 4.447776 3.499891 3.330010 3.918426 5.099351 4.718334 0.000000 5.068152 6.245826 2.956699 3.226063 3.681811 2.393814 2.402947 1.337727 2.385519 4.544095 3.769688 4.401072 5.892907 4.682121 4.160669 5.129576 6.515193 6.004813 1.514062 0.000000 5.135956 5.972915 2.387844 2.393256 2.373288 2.987081 3.686990 2.374347 1.330847 5.534565 4.983332 5.082942 6.895617 5.997180 4.745859 5.539886 7.659952 7.274295 2.579219 1.405039 0.000000 1.356115 2.364235 3.226479 5.311539 5.116739 4.244107 4.209550 5.550090 5.924359 3.768271 4.456335 2.403458 4.778449 5.805340 1.381008 2.760597 6.056960 6.490602 4.146395 4.697558 4.899497 0.000000 3.631454 2.377192 3.538186 5.045572 5.528121 4.087209 4.987254 6.713677 6.882127 3.791611 4.852482 2.431057 4.421617 6.130809 2.797842 1.393058 5.793583 6.531355 4.648202 5.584558 5.680492 2.403359 0.000000 2.364040 1.354798 3.230930 5.160639 5.099956 4.470794 5.041408 6.428871 6.439220 4.272704 5.167435 2.786280 5.111034 6.524137 2.409918 2.392295 6.478563 7.087885 4.735621 5.380813 5.369328 1.387759 1.382482 0.000000 4.868835 5.008316 1.348396 1.351042 1.348224 2.969370 4.363180 3.801018 2.405384 5.619969 5.424993 4.871597 6.915080 6.592402 4.649055 4.946857 7.862454 7.726982 3.119285 2.593421 1.528198 4.495399 4.812348 4.578666 0.000000 6.426708 8.043906 4.863213 4.927649 4.796379 4.630036 4.027163 1.329098 2.372078 6.440711 5.419537 6.442200 7.749368 5.993679 5.955341 7.326512 8.163208 7.385192 3.650874 2.292348 2.674493 6.442861 7.734093 7.319875 4.198826 0.000000 6.529730 7.867806 4.555048 4.408512 3.900344 4.944962 4.900461 2.370299 1.330348 7.173726 6.318201 6.935931 8.532887 7.054797 6.403687 7.624920 9.092606 8.434719 4.196319 2.686182 2.280876 6.626211 7.817425 7.338886 3.642823 1.394088 0.000000 5.957551 6.142920 6.349736 7.409214 8.483500 4.919959 4.604551 7.278087 8.793468 2.144972 3.388218 2.680458 1.084222 3.860458 3.811781 2.883693 2.147808 3.392949 5.191252 6.629171 7.504153 4.768773 4.089655 4.887388 7.333742 8.582997 9.274827 0.000000 5.181949 6.860113 4.599851 5.348464 5.942794 3.147157 1.013660 2.252877 4.707053 3.262249 2.100421 3.758784 4.441922 2.709927 3.610745 4.961645 4.765026 4.059585 2.022830 2.471688 3.837263 4.716444 5.828116 5.713905 4.794198 3.498417 4.569914 5.360493 0.000000 7.232468 8.582183 6.557137 6.898550 8.041425 4.238990 2.613894 4.347864 6.870638 3.410172 2.143501 4.676683 3.860630 1.084560 5.157218 5.744304 3.396272 2.156041 3.651937 4.574003 5.947738 6.483346 6.975041 7.281588 6.756114 5.523974 6.687073 4.944803 2.576501 0.000000 2.591569 4.489775 4.075096 5.843655 5.924669 3.951748 2.792403 4.468223 5.806225 2.745252 2.990621 2.174098 3.866636 4.178376 1.082665 3.408238 4.848188 4.972493 3.372550 4.030314 4.795214 2.126574 3.880030 3.380182 5.022589 5.506588 6.119790 4.254082 3.049480 4.754122 0.000000 5.199404 4.514558 4.481022 5.358728 6.529041 3.561853 4.470520 6.695448 7.425097 2.712480 3.862459 2.152093 2.925294 4.862246 3.395871 1.083040 4.154011 4.988639 4.321366 5.654318 6.104464 3.843455 2.142523 3.371434 5.486185 7.899184 8.223477 2.629014 5.443969 5.794494 4.309858 0.000000 7.967203 8.517633 8.118494 8.832752 10.135188 6.060422 5.295781 7.924564 9.941101 3.413329 3.871809 4.644194 2.147991 3.393792 5.686447 5.126874 1.084170 2.155054 6.160548 7.590650 8.718169 6.881963 6.447302 7.212289 8.863188 9.238508 10.173724 2.469985 5.833821 4.297737 5.773901 4.721420 0.000000 8.478098 9.525466 8.214659 8.644106 9.967577 5.815248 4.567282 6.762494 9.158714 3.901462 3.399033 5.386366 3.397192 2.147681 6.196238 6.232649 2.156976 1.084046 5.589814 6.795189 8.104347 7.554808 7.602230 8.171331 8.645275 7.982010 9.103221 4.292818 4.785810 2.482852 5.959947 5.992113 2.491204 0.000000 4.495385 2.610596 4.077933 5.321126 5.867774 4.737686 5.924632 7.577341 7.506948 4.672552 5.759312 3.420459 5.144756 6.988220 3.880995 2.167465 6.487736 7.306095 5.465911 6.378686 6.332897 3.379566 1.083395 2.133137 5.273762 8.562325 8.538423 4.688009 6.804201 7.845397 4.962963 2.491609 7.046102 8.354032 0.000000 7.151642 8.961111 5.910918 5.995608 5.837424 5.536095 4.621444 2.069007 3.355007 7.066248 5.941301 7.200304 8.317974 6.328176 6.680642 8.185713 8.601410 7.704108 4.487520 3.266471 3.758445 7.243726 8.656728 8.215664 5.281560 1.084316 2.165958 9.205549 3.910264 5.719342 6.098754 8.755138 9.657506 8.191894 9.525967 0.000000 7.339879 8.689247 5.455020 5.205901 4.474109 6.004093 5.956656 3.353728 2.068803 8.248777 7.375361 7.994175 9.608002 8.065993 7.405661 8.670046 10.148628 9.452417 5.278759 3.769939 3.255368 7.552923 8.799336 8.259536 4.473790 2.166226 1.084144 10.352318 5.564853 7.637959 7.092245 9.281408 11.229488 10.083781 9.493858 2.522619 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:-.0317,2.6396,2.4848;.0339,4.456,.4833;-1.654,1.3039,-.6092;-2.5354,.3035,-2.3396;-3.8007,1.2315,-.851;-.0151,-.7364,-1.462;.7685,-1.7486,.4338;-1.7453,-2.6201,.9287;-3.9554,-1.1425,.1665;2.7884,-.4212,-.0572;2.1612,-1.6645,.1454;2.0632,.8686,.084;4.1523,-.4187,-.3796;2.8932,-2.8511,.074;1.3407,1.1522,1.2505;2.1002,1.8216,-.9404;4.8819,-1.6014,-.4587;4.2536,-2.8224,-.2173;-.2079,-1.2967,-.3906;-1.607,-1.5598,.1249;-2.7314,-.7913,-.2205;.6737,2.3563,1.3618;1.4252,3.0341,-.8181;.7109,3.2915,.3372;-2.6703,.5145,-1.012;-2.9669,-2.9593,1.3278;-4.084,-2.2342,.9157;4.6482,.5321,-.5399;.476,-2.353,1.1932;2.3823,-3.7948,.2313;1.2924,.4502,2.0734;2.64,1.6053,-1.854;5.939,-1.5679,-.6968;4.8138,-3.749,-.2692;1.4337,3.7719,-1.6114;-3.0623,-3.8186,1.9822;-5.0861,-2.5271,1.2077; 0.2410422 0.1736949 0.1216123 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= 1.02D-06 NBF= 1143 NBsUse= 1136 1.00D-06 EigRej= 8.92D-07 NBFU= 1136 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= 1269 1269 1269 1269 1269 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1431.08995439876 -1431.18169762826 -0.091743229501 -1431.18168251011 0.000015118146 -1431.18234794204 -0.000665431930 -1431.18240779757 -0.000059855526 -1431.18241155477 -0.000003757199 -1431.18241257673 -0.000001021964 -1431.18241263019 -0.000000053460 -1431.18241264304 -0.000000012850 -1431.18241264348 -0.000000000442 -1431.18241264357 -0.000000000089 -1431.18241264342 0.000000000156 -1431.18241264 12 1.425433242964e+03 -8.436548410424e+03 3.041959613985e+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. PT52455.200S 2022-01-13T20:38:05.000 -24.72029 -24.72000 -24.71928 -24.70531 -24.70471 -19.11229 -14.35777 -14.35773 -14.35768 -10.43964 -10.29803 -10.26949 -10.26837 -10.26285 -10.25801 -10.23838 -10.23726 -10.22780 -10.19899 -10.19796 -10.18946 -10.18866 -10.18459 -10.18303 -10.18151 -10.18088 -10.17907 -1.32428 -1.24597 -1.23729 -1.23517 -1.23285 -1.06427 -1.01561 -0.95746 -0.93907 -0.88440 -0.86075 -0.82695 -0.79304 -0.76791 -0.76328 -0.74126 -0.73544 -0.70215 -0.67710 -0.65469 -0.64336 -0.63539 -0.61435 -0.60632 -0.60404 -0.59819 -0.58763 -0.56823 -0.56441 -0.55278 -0.54074 -0.52592 -0.52293 -0.49903 -0.49822 -0.48850 -0.48712 -0.48218 -0.47714 -0.46649 -0.46452 -0.46090 -0.45965 -0.45098 -0.44581 -0.44311 -0.44195 -0.43664 -0.43117 -0.42609 -0.42096 -0.41682 -0.40635 -0.39802 -0.38619 -0.37101 -0.36907 -0.36308 -0.35822 -0.35544 -0.34075 -0.30756 -0.30428 -0.29663 -0.28176 -0.27516 -0.26528 -0.25401 -0.24034 -0.08781 -0.07730 -0.04127 -0.02721 -0.02285 -0.00094 0.00010 0.00744 0.01187 0.01982 0.02109 0.02461 0.02832 0.03176 0.03959 0.04469 0.04527 0.04955 0.05353 0.05743 0.06344 0.06811 0.07015 0.07104 0.07691 0.08140 0.08774 0.09126 0.09284 0.09732 0.10146 0.10410 0.10533 0.10873 0.10957 0.11466 0.11577 0.12076 0.12231 0.12538 0.13059 0.13798 0.13886 0.14191 0.14453 0.14518 0.14878 0.15275 0.15611 0.15846 0.16011 0.16476 0.16708 0.16992 0.17229 0.17436 0.17749 0.17977 0.18547 0.18570 0.18753 0.19048 0.19128 0.19387 0.19626 0.19722 0.19990 0.20174 0.20478 0.20636 0.20840 0.21376 0.21718 0.21889 0.22113 0.22355 0.22628 0.22902 0.23313 0.23546 0.23723 0.24051 0.24352 0.24742 0.24942 0.25024 0.25251 0.25677 0.25982 0.26303 0.26723 0.27004 0.27244 0.27449 0.27705 0.27988 0.28247 0.28479 0.28923 0.29318 0.29590 0.29683 0.29936 0.30176 0.30495 0.31288 0.31402 0.31749 0.31874 0.32296 0.32482 0.32976 0.33614 0.33736 0.33995 0.34288 0.34615 0.34962 0.35119 0.35743 0.35828 0.36426 0.36793 0.36949 0.36977 0.37403 0.37715 0.38225 0.38456 0.38829 0.38959 0.39607 0.39782 0.40246 0.40647 0.40944 0.41169 0.41605 0.41971 0.43103 0.43515 0.44056 0.44292 0.44307 0.44724 0.45111 0.45512 0.45619 0.46244 0.46497 0.47203 0.47580 0.47620 0.47991 0.48554 0.48720 0.49286 0.49521 0.50163 0.50357 0.50712 0.50919 0.51160 0.51879 0.52262 0.52910 0.53129 0.53307 0.54048 0.54210 0.54478 0.55080 0.55239 0.55665 0.55732 0.56402 0.56650 0.56835 0.57183 0.57455 0.57588 0.58270 0.58478 0.58622 0.58893 0.59295 0.59669 0.59836 0.60410 0.60469 0.60719 0.61403 0.61863 0.62021 0.62213 0.62691 0.63072 0.63312 0.63550 0.64648 0.64976 0.65069 0.65343 0.66219 0.66367 0.67180 0.67295 0.67472 0.68049 0.68453 0.69147 0.69490 0.69996 0.70508 0.70684 0.71046 0.71527 0.71587 0.72102 0.72349 0.72729 0.72953 0.73429 0.74076 0.74167 0.74870 0.75449 0.75602 0.75792 0.76180 0.77070 0.77693 0.78001 0.78226 0.78931 0.79333 0.79731 0.80304 0.80962 0.81452 0.81590 0.82204 0.82711 0.82797 0.83329 0.83524 0.84943 0.85310 0.85670 0.86396 0.87179 0.87644 0.88183 0.88608 0.89955 0.90309 0.90890 0.91409 0.91673 0.92444 0.93280 0.93629 0.94317 0.95093 0.96293 0.96571 0.96874 0.97959 0.98398 0.99182 0.99819 1.00347 1.01012 1.01436 1.02569 1.02907 1.04097 1.04498 1.04898 1.05356 1.05975 1.06704 1.07070 1.07774 1.08646 1.08711 1.09103 1.10341 1.10452 1.11000 1.11336 1.12256 1.12531 1.13251 1.13798 1.14444 1.14621 1.15371 1.15647 1.16092 1.17161 1.17354 1.17878 1.18177 1.18713 1.19206 1.19931 1.20038 1.20241 1.20396 1.21045 1.21272 1.21571 1.22345 1.22861 1.23324 1.23562 1.24065 1.24400 1.24691 1.24821 1.25447 1.26118 1.26205 1.26604 1.27591 1.27806 1.28214 1.28928 1.29287 1.29435 1.29652 1.30137 1.30552 1.31346 1.31792 1.32129 1.32460 1.32609 1.33116 1.33414 1.33932 1.34391 1.34632 1.34983 1.36291 1.36533 1.37162 1.37539 1.38043 1.38217 1.38820 1.38999 1.39068 1.39340 1.39932 1.40367 1.40543 1.40995 1.41047 1.41451 1.41709 1.42432 1.42795 1.43255 1.43728 1.44269 1.44788 1.44836 1.45461 1.46343 1.46634 1.46711 1.46833 1.47701 1.48204 1.48473 1.48954 1.49400 1.49750 1.50414 1.50633 1.51107 1.51925 1.53344 1.53471 1.54009 1.54517 1.54937 1.56043 1.56561 1.56661 1.57059 1.57604 1.58423 1.58950 1.59625 1.59766 1.60554 1.61515 1.62140 1.62606 1.62897 1.63871 1.64123 1.64558 1.65503 1.65990 1.66385 1.67113 1.68335 1.68725 1.69517 1.69685 1.70271 1.70866 1.71994 1.72524 1.73270 1.73467 1.73848 1.74166 1.74933 1.75210 1.75885 1.76936 1.77398 1.77941 1.78251 1.80571 1.81204 1.81678 1.82423 1.82727 1.83351 1.83867 1.84517 1.86505 1.87250 1.88327 1.88698 1.89273 1.91294 1.91559 1.92097 1.92593 1.94639 1.94787 1.95463 1.96397 1.96968 1.97407 1.97955 1.99169 1.99519 2.00034 2.01430 2.01683 2.03270 2.03571 2.04608 2.04698 2.06521 2.06763 2.07843 2.09416 2.09814 2.10717 2.11033 2.12170 2.12906 2.12923 2.14630 2.14858 2.16748 2.17462 2.19395 2.19661 2.19863 2.20461 2.21156 2.23073 2.24357 2.26231 2.27310 2.28017 2.28961 2.30410 2.31090 2.31903 2.33074 2.34556 2.36087 2.36684 2.37475 2.38986 2.39525 2.40543 2.42001 2.42498 2.43257 2.43977 2.44482 2.45288 2.46794 2.49158 2.49248 2.50811 2.52297 2.53247 2.54815 2.56489 2.57187 2.58087 2.59271 2.59912 2.62032 2.63135 2.63931 2.64508 2.65537 2.66482 2.68376 2.68926 2.69884 2.72072 2.72449 2.73029 2.75407 2.75834 2.76023 2.76672 2.77485 2.77742 2.78657 2.78934 2.79727 2.80333 2.81311 2.83130 2.83778 2.84139 2.84454 2.86007 2.86159 2.86972 2.88256 2.88504 2.89335 2.89421 2.89721 2.91014 2.91623 2.92137 2.93948 2.94655 2.94886 2.95433 2.95866 2.96252 2.97331 2.98473 2.99452 3.00458 3.00922 3.01574 3.02085 3.02491 3.04582 3.04862 3.05115 3.05803 3.07302 3.08311 3.09103 3.10374 3.10852 3.11752 3.11811 3.13775 3.14163 3.14890 3.15146 3.17339 3.17773 3.19093 3.19563 3.20105 3.21292 3.21911 3.22308 3.22780 3.23521 3.24117 3.24938 3.25431 3.26909 3.27172 3.27423 3.28151 3.28666 3.28947 3.29569 3.30591 3.31360 3.32536 3.32837 3.34245 3.34877 3.35704 3.36397 3.37137 3.37999 3.38116 3.39634 3.40642 3.41096 3.42062 3.42442 3.43371 3.43851 3.44988 3.45356 3.46277 3.46873 3.47796 3.48718 3.49758 3.50646 3.51242 3.51781 3.52545 3.53812 3.54637 3.55109 3.55498 3.57108 3.57309 3.58832 3.59309 3.60801 3.62066 3.62995 3.63578 3.64326 3.64811 3.65205 3.66017 3.66297 3.68620 3.69398 3.70381 3.71634 3.73119 3.73931 3.74568 3.74983 3.75846 3.78219 3.78944 3.79706 3.80891 3.81663 3.82514 3.82764 3.84471 3.84695 3.87200 3.88123 3.89520 3.90445 3.92306 3.93336 3.94150 3.96121 3.97168 3.97844 3.99544 4.00974 4.02468 4.03203 4.06267 4.07723 4.08581 4.09861 4.12774 4.14389 4.14421 4.15201 4.16794 4.17662 4.18428 4.19439 4.20302 4.21299 4.21677 4.23940 4.24763 4.25322 4.25982 4.27165 4.27490 4.28421 4.31001 4.31312 4.33169 4.33780 4.33970 4.34979 4.36150 4.37069 4.37480 4.38053 4.38815 4.39318 4.40003 4.41293 4.41889 4.42795 4.43596 4.44434 4.45646 4.47304 4.47826 4.47943 4.48591 4.51139 4.51755 4.52657 4.53886 4.54236 4.55357 4.57570 4.58543 4.59497 4.62036 4.64179 4.65211 4.66019 4.66279 4.67192 4.67740 4.68873 4.69544 4.70949 4.71851 4.72299 4.73210 4.73520 4.74033 4.74696 4.74974 4.75936 4.76449 4.76899 4.78229 4.78605 4.79253 4.80178 4.80772 4.81157 4.82455 4.84894 4.86951 4.87499 4.88587 4.90368 4.92069 4.92643 4.93349 4.94066 4.95750 4.95948 4.97015 4.98387 4.99176 4.99681 5.01289 5.04396 5.04771 5.05439 5.08301 5.10516 5.14479 5.16851 5.17723 5.19768 5.20060 5.27198 5.27978 5.30218 5.33098 5.34037 5.35997 5.37573 5.41016 5.43799 5.46243 5.52622 5.53438 5.55035 5.58096 5.65713 5.67141 5.69555 5.75758 5.77834 5.87562 5.89200 5.91328 5.92123 5.94911 5.95479 5.97748 5.99415 6.10971 6.11935 6.16705 6.17556 6.22482 6.31234 6.33683 6.37528 6.41998 6.45047 6.47680 6.49728 6.53024 6.53642 6.54519 6.56845 6.58168 6.59723 6.60191 6.60445 6.61203 6.61853 6.62022 6.62438 6.62760 6.63470 6.63925 6.67569 6.68059 6.70249 6.70747 6.71704 6.72565 6.72886 6.74493 6.75824 6.77136 6.79185 6.82129 6.83176 6.84085 6.85444 6.86335 6.87966 6.89872 6.90498 6.91008 6.96671 6.98149 6.99953 7.00187 7.03523 7.05511 7.08429 7.09388 7.13003 7.14002 7.14413 7.15846 7.17294 7.18906 7.20609 7.21438 7.22271 7.23594 7.26050 7.26426 7.27903 7.29704 7.29912 7.31364 7.32008 7.32621 7.34443 7.35120 7.35356 7.36038 7.37717 7.39473 7.41166 7.41460 7.42123 7.43227 7.45283 7.45808 7.46242 7.46497 7.47845 7.49775 7.50958 7.52924 7.53969 7.54454 7.55384 7.56088 7.57369 7.58017 7.59513 7.61335 7.61796 7.63153 7.64201 7.66203 7.67365 7.69308 7.70768 7.71858 7.72477 7.73364 7.73652 7.76632 7.77333 7.78273 7.85376 7.87156 7.87925 7.90848 7.92061 7.94597 7.95586 7.97221 7.98787 8.00085 8.01617 8.02658 8.07397 8.08678 8.11034 8.12507 8.14330 8.19041 8.21982 8.24319 8.27965 8.29135 8.29764 8.31141 8.34846 8.39532 8.43738 8.45999 8.48362 8.50883 8.57933 8.63042 8.66607 8.87363 8.98776 9.03396 9.08555 9.17760 9.38298 9.39062 10.33821 10.40203 10.41688 10.43147 10.56145 10.63139 10.70361 10.73400 10.84157 11.02057 11.12359 11.21711 11.25712 11.39027 11.71744 14.48751 14.52084 14.70751 14.87320 15.12798 19.29434 19.30777 19.31504 19.32265 19.34295 19.34701 19.36356 19.36587 19.36645 19.37035 19.37444 19.38550 19.41068 19.41577 19.42067 19.45415 19.46003 19.46696 19.47952 19.51057 19.63809 19.69749 19.79786 19.86186 19.89760 24.02560 24.13244 24.39715 24.53591 24.78226 24.95521 24.97222 24.97891 25.03494 25.19205 25.34628 25.38072 25.38857 25.40817 25.44268 25.47971 25.77260 25.82478 36.16243 36.20906 36.41207 50.48023 66.99852 67.00022 67.04326 67.06588 67.06906 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 -0.522356 -0.534398 -0.437351 -0.455546 -0.495784 -0.800812 -0.852059 -0.997435 -1.080389 0.904304 0.157272 1.650059 -0.552077 -0.251708 -0.476353 -0.507214 -0.437994 -0.142419 0.918696 0.384916 0.140114 -0.074943 -0.253258 0.317562 1.972903 0.379794 0.272589 0.155230 0.301268 0.156048 0.168276 0.162709 0.154607 0.155134 0.167564 0.174694 0.178357 -0.00000 2.1264 -7.9063 3.8730 9.0571 -130.9924 -139.4382 -155.2184 15.9255 -13.5207 -17.3992 10.8906 2.4448 -13.3354 15.9255 -13.5207 -17.3992 -9.9019 -58.3965 4.3019 -27.8859 -71.4374 18.9496 -28.4683 9.5552 -6.4994 15.8724 -5799.3781 -3957.1260 -1060.6267 121.6987 -235.7957 34.2045 -161.8699 32.6898 -45.7832 -1421.4637 -1219.9934 -813.5279 -82.0798 -80.1624 66.0357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-303 APULGAR 2022-01-13T00:00:00.000 0 Single Point pyraziflumidCONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1431.1824126 RMSD=3.677e-09 Dipole=0.7836869,-2.1140229,-2.7593787 Quadrupole=7.9476948,-9.3039768,1.3562819,8.3222309,-18.6148277,0.775315 PG=C01 [X(C18H10F5N3O1)] 0 -2.133066694 2.6350746886 -1.110539087 0 -2.7444431202 3.1185698158 1.4782403877 0 0.6675560158 1.6250968402 1.1533331379 0 2.3612364046 0.8698409631 2.3079891441 0 2.4326659536 2.8427165356 1.4244857921 0 0.7960834693 -1.1179650822 0.9654242611 0 0.3080096849 -1.6234204309 -1.2115081845 0 2.6398260777 -0.4568927632 -1.9364954285 0 3.6813376983 1.6773645893 -0.5191306848 0 -1.9072972003 -2.163744118 -0.2716620023 0 -0.7483675475 -2.5485872778 -0.9708870506 0 -2.1308209273 -0.7694631202 0.1925725926 0 -2.8855474307 -3.1390643014 -0.0348666701 0 -0.6075327686 -3.8511529732 -1.453184015 0 -2.0251575193 0.3021525968 -0.7038766204 0 -2.4600012649 -0.5080989053 1.5276120278 0 -2.7430899703 -4.4402166735 -0.5083724716 0 -1.6059498997 -4.7950177792 -1.2327266396 0 1.0059196957 -0.9944539518 -0.2344642588 0 2.1150869692 -0.1061619773 -0.7570251339 0 2.6247026786 1.0064949945 -0.0667923849 0 -2.2363709042 1.5900812137 -0.2524226148 0 -2.6726471917 0.7945649266 1.973100294 0 -2.5553307399 1.8390619968 1.0750367627 0 2.0138977178 1.578964369 1.211716746 0 3.6846144866 0.2250392381 -2.3946295023 0 4.2303533544 1.2792195929 -1.6636336825 0 -3.7830887005 -2.8570125966 0.5040247764 0 0.6980211027 -1.5797935498 -2.1461177305 0 0.2982594706 -4.1200292106 -1.9856465853 0 -1.7833025685 0.1475460362 -1.7477951467 0 -2.5259040338 -1.3270314262 2.2332905057 0 -3.5225841893 -5.17026393 -0.3217053431 0 -1.4880777707 -5.8035444495 -1.6123775595 0 -2.9118392412 1.009528876 3.0076641021 0 4.0962075405 -0.0685550754 -3.3538656988 0 5.1047876985 1.8158705262 -2.013973122