Gaussian 16 GINC-CIBELES07 APULGAR Optimization CONF253 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 106 106 740 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C20H17F5N2O2)] C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 395.2182159999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9511,1.4242,1.7478;2.6506,-2.1405,-2.9115;1.5963,-3.0012,-1.2529;.7711,-1.3057,-2.2899;4.6106,1.6475,1.6071;-1.2777,-1.2938,1.1094;1.0413,2.0186,-1.3599;.07,-1.3046,.8973;-.3928,.7206,-.1677;-3.1544,-2.355,2.0483;-4.1702,-2.4318,.9493;-4.0527,-3.5493,1.9366;-1.706,-2.5105,1.7157;.4593,-.2768,.2546;1.9231,-.1698,.0373;2.6344,-.9108,-.9066;2.6199,.6876,.8625;-.0805,1.7889,-.9596;-1.246,2.6836,-1.338;4.0145,-.7877,-.9873;1.9137,-1.8406,-1.8388;-2.5269,2.4699,-.585;3.9928,.8082,.7806;4.6999,.0689,-.1405;-3.4951,1.589,-1.0623;-2.7492,3.1187,.628;-4.6587,1.3578,-.3413;-3.9133,2.8926,1.3477;-4.8703,2.0093,.8655;-3.3694,-1.6662,2.8586;-3.8148,-2.6029,-.06;-5.032,-1.7798,1.0133;-3.618,-4.4831,1.6008;-4.8319,-3.6643,2.6789;-1.5515,-3.3452,1.0235;-1.1136,-2.7037,2.6152;-1.3593,.6114,.111;-1.403,2.5321,-2.4098;-.8967,3.7117,-1.2248;4.5819,-1.3548,-1.711;5.7756,.1641,-.202;-3.3354,1.0772,-2.0043;-2.0043,3.8061,1.0119;-5.4021,.6717,-.7265;-4.0737,3.4071,2.2867;-5.7783,1.8324,1.4275; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499524/Gau-346229.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499524/" chk=opt-b3lyp-pople.chk #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 CONF253 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.3317 1.3355 1.3383 1.3398 1.3301 1.3643 1.4253 1.2131 1.2733 1.3781 1.366 1.0118 1.4985 1.4986 1.4942 1.085 1.4957 1.0836 1.0825 1.0833 1.0823 1.0953 1.0942 1.4837 1.3951 1.379 1.3879 1.501 1.3806 1.5172 1.5011 1.0938 1.0917 1.3858 1.0804 1.3933 1.3935 1.3766 1.0817 1.3883 1.0839 1.3871 1.0839 1.3876 1.0825 1.3887 1.0826 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 110.8623 111.9684 127.0334 115.3464 117.5505 119.2452 116.4845 118.7881 116.2859 115.1055 117.9567 117.7339 118.1036 118.2625 114.2855 118.002 117.7166 118.0909 118.3934 114.1976 107.2867 109.8344 109.7431 110.8942 111.1133 107.9707 123.3551 115.7127 120.8606 124.3201 117.1103 118.5271 119.9479 120.2952 119.7568 119.2055 119.3751 121.4161 123.4263 121.0914 115.4762 116.5172 105.8402 106.483 110.4416 110.7985 106.1392 120.7352 120.9723 118.2925 106.724 106.8481 111.9001 106.9388 112.2797 111.796 120.7415 120.4329 118.7937 118.6922 121.0727 120.2351 119.1318 120.7652 120.1019 120.6533 119.597 119.7494 120.6433 119.5948 119.7619 120.0865 119.7584 120.1543 120.1201 119.7908 120.0891 119.7024 120.1835 120.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 174.4549 173.8755 -65.5056 53.0445 0.0999 177.0407 -173.6844 9.5267 3.1812 -173.6078 -2.8756 176.2317 -179.6805 -0.5732 0.2078 -143.4122 145.519 1.899 -0.9962 142.4959 -145.225 -1.7328 75.4206 -44.5245 -164.6184 145.0171 25.072 -95.0219 -70.348 169.7069 49.613 -0.0589 -144.8112 144.673 -0.0794 76.3223 -101.2627 -106.6544 75.7606 -176.7398 3.3665 0.8135 -179.0803 -3.7864 176.8875 178.4837 -0.8425 -0.1703 179.9088 179.7241 -0.1968 160.6638 -79.3447 40.85 -19.2302 100.7613 -139.044 0.9631 -179.1108 -179.7119 0.2142 -168.5703 68.2485 -44.4126 12.2998 -110.8814 136.4575 -91.3478 86.5744 29.4172 -152.6605 146.7336 -35.3441 -0.4654 179.9091 179.4576 -0.1679 177.7626 -2.0292 -0.1932 -179.985 -177.9941 1.9824 -0.0318 179.9447 -179.6289 -0.0009 0.4467 -179.9252 0.2077 179.8912 179.9992 -0.3174 0.2428 -179.7533 -179.7336 0.2702 0.0049 179.8167 -179.6773 0.1345 -0.2285 179.9596 179.7677 -0.0442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 769 A 740 A 1180 769 2922.4864316767 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 740 RedAO= T EigKep= 1.35D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 6.17D-07 NBFU= 737 Berny optimization. local minimum Step number 24 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00377 0.00513 0.00616 0.00789 0.01069 0.01482 0.01611 0.01705 0.01756 0.01868 0.01953 0.02017 0.02122 0.02202 0.02222 0.02236 0.02240 0.02246 0.02249 0.02254 0.02259 0.02291 0.02308 0.02325 0.02352 0.02364 0.02382 0.02425 0.02492 0.03123 0.03162 0.03186 0.03686 0.04007 0.04137 0.05069 0.05592 0.05789 0.06383 0.06542 0.10181 0.10583 0.10637 0.10726 0.10777 0.11156 0.11276 0.13638 0.13996 0.15392 0.15819 0.15958 0.15962 0.15993 0.15998 0.16006 0.16015 0.16025 0.16214 0.17315 0.21805 0.22004 0.22025 0.22307 0.22779 0.23026 0.23433 0.23691 0.24421 0.24849 0.24916 0.24964 0.24999 0.25008 0.25042 0.25066 0.25312 0.25576 0.26522 0.27122 0.27807 0.28776 0.30063 0.30488 0.31881 0.32784 0.32800 0.33078 0.33757 0.34245 0.34393 0.34509 0.34743 0.35400 0.35527 0.35559 0.35575 0.35609 0.35679 0.35697 0.35708 0.35727 0.35739 0.35795 0.35966 0.39968 0.41597 0.43041 0.43383 0.44046 0.44116 0.45834 0.46955 0.47254 0.47669 0.47742 0.47861 0.48439 0.48800 0.49237 0.51243 0.51578 0.54036 0.55880 0.57482 0.57883 0.58870 0.59303 0.69409 0.91477 0.98801 -3.20359483e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.54460 2.55595 2.56579 2.56242 2.54487 2.63977 2.73658 2.31004 2.42876 2.62030 2.59947 1.91779 2.85247 2.85578 2.83045 2.05072 2.84958 2.04974 2.04715 2.04976 2.04802 2.06864 2.06850 2.81562 2.65205 2.62172 2.63396 2.84869 2.62168 2.88590 2.85286 2.06596 2.06814 2.62905 2.04348 2.64771 2.64480 2.61044 2.04596 2.63296 2.05124 2.63624 2.05102 2.63693 2.04939 2.63498 2.04972 2.04938 1.93204 1.93698 2.24047 1.99249 2.04582 2.08123 2.03617 2.07243 2.03662 2.00324 2.04783 2.05344 2.05866 2.06595 2.00212 2.05396 2.05113 2.05901 2.06602 2.00036 1.86562 1.89756 1.89555 1.94540 1.95315 1.90488 2.13355 2.02760 2.12170 2.15759 2.06731 2.05799 2.10488 2.10184 2.07645 2.09010 2.07585 2.11722 2.15430 2.11459 2.01421 2.03592 1.83933 1.84074 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0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 2.54460 2.55596 2.56577 2.56241 2.54487 2.63976 2.73657 2.31005 2.42876 2.62031 2.59945 1.91779 2.85244 2.85577 2.83045 2.05072 2.84959 2.04974 2.04715 2.04976 2.04802 2.06864 2.06851 2.81561 2.65206 2.62174 2.63396 2.84870 2.62167 2.88591 2.85286 2.06596 2.06814 2.62905 2.04348 2.64772 2.64480 2.61045 2.04596 2.63296 2.05125 2.63624 2.05102 2.63693 2.04939 2.63499 2.04972 2.04938 1.93206 1.93699 2.24045 1.99249 2.04581 2.08124 2.03618 2.07241 2.03663 2.00322 2.04782 2.05346 2.05866 2.06594 2.00212 2.05397 2.05113 2.05902 2.06601 2.00036 1.86562 1.89756 1.89556 1.94540 1.95313 1.90488 2.13354 2.02762 2.12170 2.15760 2.06730 2.05799 2.10487 2.10188 2.07642 2.09010 2.07584 2.11723 2.15429 2.11460 2.01421 2.03591 1.83933 1.84073 1.93928 1.93642 1.86089 2.10404 2.09636 2.08274 1.85387 1.85878 1.95516 1.85859 1.96549 1.96398 2.09986 2.10905 2.07321 2.07040 2.10454 2.10824 2.07394 2.12298 2.08625 2.10601 2.08416 2.09297 2.10544 2.08568 2.09205 2.09602 2.09066 2.09650 2.09622 2.09066 2.09630 2.08946 2.09700 2.09672 3.09175 3.11284 -1.06821 1.00259 0.02385 3.13827 -2.96872 0.20149 0.06776 -3.04521 -0.05322 3.10172 -3.08697 0.06798 0.00089 -2.50076 2.53075 0.02910 -0.01839 2.48587 -2.53446 -0.03020 1.37097 -0.70031 -2.83900 2.58574 0.51446 -1.62424 -1.16989 3.04201 0.90332 -0.00654 -2.54366 2.53348 -0.00364 1.29387 -1.82135 -1.87470 1.29327 -3.10282 0.04476 0.01253 -3.12308 -0.04029 3.10689 3.12616 -0.00985 -0.00754 -3.13787 3.12815 -0.00218 2.80028 -1.39442 0.70652 -0.33543 1.75306 -2.42919 0.00778 -3.13401 -3.13935 0.00205 2.99948 0.83901 -1.12587 -0.15514 -2.31561 2.00270 -1.43154 1.65979 0.67674 -2.51511 2.74381 -0.44804 -0.00051 -3.13688 3.12990 -0.00646 3.08872 -0.04283 -0.00364 -3.13518 -3.09012 0.04548 0.00197 3.13756 -3.13851 -0.00203 0.00328 3.13976 0.00156 -3.13658 3.13305 -0.00508 0.00179 -3.14147 -3.13379 0.00615 0.00224 -3.13947 3.14036 -0.00134 -0.00390 3.13781 3.13936 -0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001734 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.527479e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.3465 1.3526 1.3578 1.356 1.3467 1.3969 1.4481 1.2224 1.2852 1.3866 1.3756 1.0148 1.5095 1.5112 1.4978 1.0852 1.5079 1.0847 1.0833 1.0847 1.0838 1.0947 1.0946 1.49 1.4034 1.3874 1.3938 1.5075 1.3873 1.5272 1.5097 1.0933 1.0944 1.3912 1.0814 1.4011 1.3996 1.3814 1.0827 1.3933 1.0855 1.395 1.0854 1.3954 1.0845 1.3944 1.0847 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 110.6979 110.9805 128.3694 114.161 117.217 119.2455 116.6637 118.7417 116.6895 114.7772 117.3321 117.6534 117.9528 118.3701 114.7129 117.683 117.5212 117.9727 118.3743 114.6121 106.8921 108.7222 108.6071 111.4631 111.9073 109.1417 122.2435 116.1731 121.5647 123.6208 118.4483 117.9143 120.6007 120.4267 118.9717 119.754 118.9374 121.3078 123.4323 121.1573 115.4059 116.6499 105.3856 105.4666 111.112 110.9485 106.6204 120.5518 120.1128 119.3323 106.2201 106.5009 112.0248 106.4874 112.6129 112.5267 120.3142 120.8383 118.7864 118.6247 120.5814 120.7939 118.8279 121.6379 119.5335 120.665 119.4149 119.9175 120.6336 119.5002 119.8653 120.0933 119.7862 120.1202 120.1042 119.7857 120.1101 119.7169 120.1491 120.1339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 177.1425 178.3377 -61.219 57.4288 1.3612 179.8077 -170.1258 11.5104 3.8757 -174.488 -3.036 177.7264 -176.8811 3.8814 0.0525 -143.2801 145.0012 1.6686 -1.0518 142.4306 -145.2147 -1.7324 78.5348 -40.1404 -162.6793 148.1352 29.46 -93.0789 -67.0441 174.2807 51.7418 -0.3738 -145.7408 145.1597 -0.2074 74.1602 -104.3296 -107.3818 74.1284 -177.7825 2.5558 0.7148 -178.9469 -2.3065 178.0159 179.1167 -0.561 -0.4314 -179.7878 179.2352 -0.1212 160.4589 -79.8774 40.4932 -19.2083 100.4554 -139.174 0.4478 -179.5638 -179.872 0.1164 171.8744 48.089 -64.4895 -8.8692 -132.6545 114.767 -82.0445 95.0761 38.7512 -144.1282 157.1839 -25.6955 -0.0277 -179.7304 179.3336 -0.3691 176.9725 -2.453 -0.2066 -179.6322 -177.0522 2.6034 0.1117 179.7672 -179.8255 -0.1165 0.1864 179.8954 0.0881 -179.713 179.5108 -0.2903 0.1019 -179.9931 -179.5524 0.3526 0.128 -179.8792 179.9284 -0.0788 -0.2223 179.7849 179.8731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0491312312 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9511,1.4242,1.7478;2.6506,-2.1405,-2.9115;1.5964,-3.0012,-1.2529;.771,-1.3057,-2.2899;4.6106,1.6475,1.6071;-1.2777,-1.2938,1.1094;1.0413,2.0186,-1.3599;.07,-1.3046,.8974;-.3928,.7206,-.1677;-3.1544,-2.355,2.0483;-4.1702,-2.4318,.9493;-4.0527,-3.5493,1.9366;-1.706,-2.5105,1.7157;.4593,-.2768,.2546;1.9231,-.1698,.0373;2.6344,-.9108,-.9066;2.6199,.6876,.8625;-.0805,1.7889,-.9596;-1.246,2.6836,-1.338;4.0145,-.7877,-.9873;1.9137,-1.8406,-1.8388;-2.5269,2.4699,-.5851;3.9928,.8082,.7806;4.6999,.0689,-.1405;-3.4951,1.589,-1.0623;-2.7493,3.1187,.628;-4.6587,1.3578,-.3413;-3.9133,2.8926,1.3477;-4.8703,2.0092,.8655;-3.3694,-1.6662,2.8586;-3.8148,-2.6029,-.06;-5.032,-1.7798,1.0133;-3.618,-4.4831,1.6008;-4.8319,-3.6643,2.6789;-1.5515,-3.3452,1.0235;-1.1136,-2.7037,2.6152;-1.3593,.6114,.111;-1.403,2.5321,-2.4098;-.8967,3.7117,-1.2248;4.5819,-1.3548,-1.711;5.7756,.1641,-.202;-3.3354,1.0772,-2.0043;-2.0043,3.8061,1.0119;-5.4021,.6717,-.7265;-4.0737,3.4071,2.2867;-5.7783,1.8324,1.4275; 0.000000 5.908059 0.000000 5.358505 2.145527 0.000000 5.014727 2.148498 2.151993 0.000000 2.672528 6.213561 6.235000 6.216911 0.000000 4.268497 5.684721 4.093376 3.968916 6.600808 0.000000 3.292288 4.721802 5.051530 3.462515 4.656290 4.737852 0.000000 3.421751 4.676086 3.135540 3.263409 5.462235 1.364291 4.133153 0.000000 3.107730 4.997684 4.357323 3.156614 5.389143 2.543967 2.272196 2.334568 0.000000 6.359176 7.638316 5.821085 5.943889 8.746994 2.351570 6.953341 3.581144 4.690078 0.000000 7.278565 7.843130 6.198981 6.014704 9.704459 3.112491 7.231846 4.387781 5.045291 1.498516 0.000000 7.798537 8.391860 6.510387 6.794501 10.107814 3.670484 8.235174 4.807811 6.004622 1.498577 1.495746 0.000000 5.371839 6.366145 4.467515 4.861237 7.563009 1.425278 6.125341 2.297317 3.963793 1.494243 2.581894 2.575889 0.000000 2.710763 4.277764 3.314765 2.762267 4.771257 2.186841 2.866046 1.273293 1.378145 4.538256 5.153645 5.822142 3.436983 0.000000 2.338193 3.620568 3.128629 2.834326 3.604039 3.557824 2.742060 2.337068 2.489646 5.882260 6.563385 7.123164 4.633181 1.483692 0.000000 3.600713 2.351987 2.359461 2.354037 4.095012 4.417671 3.365302 3.160062 3.517367 6.657937 7.215378 7.730688 5.317394 2.545883 1.395053 0.000000 1.331711 4.716197 4.373773 4.162834 2.332078 4.379294 3.033608 3.236130 3.184137 6.633744 7.472931 7.976786 5.446918 2.442875 1.378976 2.384368 0.000000 3.404515 5.168046 5.083552 3.474353 5.349270 3.900866 1.213054 3.611218 1.365956 5.972309 6.179363 7.256916 5.318266 2.456153 2.974004 3.829123 3.438774 0.000000 4.618398 6.397763 6.356334 4.570473 6.636761 4.670117 2.382098 4.757575 2.439415 6.363705 6.320673 7.579568 6.042762 3.769382 4.480664 5.306952 4.875558 1.517238 0.000000 4.078078 2.718955 3.288963 3.533399 3.607858 5.714847 4.105393 4.402092 4.729807 7.941314 8.569912 9.014172 6.557270 3.800321 2.409457 1.387876 2.746529 4.838249 6.312346 0.000000 4.850141 1.335516 1.338297 1.339846 5.595925 4.379043 3.985458 3.342652 3.830468 6.407823 6.718459 7.264415 5.117184 2.990500 2.512297 1.500960 3.766680 4.233538 5.541013 2.499379 0.000000 5.156398 7.312659 6.883338 5.295125 7.511711 4.312420 3.679163 4.815457 2.790812 5.532497 5.392807 6.702100 5.547234 4.143312 5.211339 6.178384 5.635737 2.566901 1.501098 7.318738 6.314389 0.000000 2.341654 4.912038 4.938562 4.927100 1.330096 5.683716 3.841698 4.457171 4.487824 7.918062 8.784172 9.222498 6.660622 3.733530 2.406757 2.765333 1.380629 4.536771 5.954051 2.381806 4.266174 6.865362 0.000000 3.599727 4.093802 4.504930 4.684529 2.356729 6.257022 4.321279 4.939601 5.134260 8.506224 9.280088 9.696043 7.150752 4.272884 2.792628 2.410964 2.390639 5.145992 6.604823 1.385848 3.780609 7.628148 1.376582 0.000000 6.130628 7.422784 6.857717 5.299604 8.534095 4.235894 4.566391 4.992242 3.343404 5.034546 4.546343 5.975448 5.265294 4.566447 5.801639 6.621482 6.473792 3.421946 2.516478 7.877035 6.451326 1.393277 7.750762 8.385526 0.000000 5.120435 8.327405 7.737883 6.362534 7.569046 4.676198 4.419335 5.252268 3.454953 5.669463 5.738540 6.919068 5.827418 4.686542 5.744040 6.897562 5.898543 3.378057 2.512814 7.976063 7.240365 1.393500 7.128624 8.085866 2.398618 0.000000 6.932397 8.501161 7.678353 6.353989 9.476265 4.534979 5.827893 5.566217 4.316700 4.664519 4.033049 5.443841 5.283275 5.405648 6.767348 7.658715 7.407830 4.639820 3.794442 8.957930 7.461135 2.416783 8.741234 9.449014 1.388272 2.772398 0.000000 6.058722 9.303663 8.476815 7.266437 8.618277 4.952681 5.713453 5.803993 4.405454 5.348322 5.345533 6.470294 5.848172 5.510001 6.720078 7.900723 6.912328 4.607874 3.790936 9.046953 8.155452 2.415851 8.195940 9.185591 2.771720 1.387113 2.400813 0.000000 6.903060 9.383505 8.450412 7.264302 9.516708 4.886296 6.316629 5.948853 4.772419 4.836313 4.496710 5.719536 5.582418 5.831298 7.182235 8.245503 7.605882 5.130477 4.294859 9.497119 8.255743 2.794265 8.944510 9.816554 2.405066 2.405414 1.387650 1.388741 0.000000 6.252348 8.352173 6.583654 6.616595 8.730762 2.751992 7.129376 3.975687 4.869843 1.085000 2.207470 2.205236 2.187633 4.834284 6.181382 7.126924 6.737663 6.110078 6.406313 8.371606 7.071550 5.447583 8.040030 8.781652 5.097561 5.315568 4.587593 4.833397 4.442300 0.000000 7.261628 7.081437 5.555392 5.261675 9.582913 3.085135 6.828646 4.206352 4.771556 2.223116 1.083606 2.222267 2.758394 4.876295 6.233272 6.721071 7.285882 5.834571 6.014941 8.090289 6.046604 5.260059 8.561605 8.924379 4.321879 5.860487 4.059352 5.673802 4.821050 3.097363 0.000000 7.718043 8.634585 7.110683 6.694069 10.250726 3.786789 7.546194 5.125303 5.400819 2.219707 1.082489 2.223149 3.476964 5.743616 7.205420 7.950779 8.041256 6.414434 6.307488 9.317983 7.508702 5.185610 9.391389 9.972818 4.244859 5.417976 3.437852 4.816101 3.795390 2.486371 1.819574 0.000000 8.119896 8.071207 6.126116 6.670593 10.261285 3.986275 8.529220 4.919214 6.372473 2.223472 2.221917 1.083348 2.749625 6.010853 7.194014 7.625062 8.135920 7.642472 8.100894 8.866189 7.029504 7.369735 9.305649 9.640534 6.631496 7.712841 6.242616 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0.2291257 0.1136710 0.0981335 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= 762 762 762 762 762 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 740 RedAO= T EigKep= 1.34D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.15D-07 NBFU= 737 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= 762 762 762 762 762 MxSgAt= 46 MxSgA2= 46. 1 -1.41836673e+00 3.36138218e-01 -1.08273926e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005004052 0.007807623 0.009604338 0.008307336 -0.003875380 -0.012367443 -0.004338374 -0.014694924 0.006484252 -0.013543875 0.004910744 -0.005888180 0.007048954 0.008594419 0.008168804 -0.014332125 0.006892697 -0.001339715 0.014000423 0.003523589 -0.006561543 0.012790084 -0.009714937 0.003747847 -0.004210748 -0.001958235 0.002263642 0.003469852 0.004039867 0.004614300 -0.004917462 0.003772007 -0.007562560 -0.003611350 -0.008688284 0.003397446 -0.004383947 -0.010704164 0.005824459 0.007137341 0.004991372 -0.004456495 -0.002246678 -0.002142774 -0.000444738 0.001316094 0.000251605 0.000757154 0.003284525 -0.002881377 -0.003324774 -0.009273462 0.003698952 0.000515434 -0.001925412 0.003623774 -0.002649027 0.003904448 -0.002701501 -0.002824120 0.006835798 0.009592380 0.007425168 0.000704840 0.001008179 -0.001762490 -0.002521718 -0.004835773 -0.004652271 0.005221283 -0.000151417 -0.001329439 -0.000194903 -0.002632430 -0.004277748 0.003138864 0.003256241 0.002352005 -0.003491550 -0.003221310 -0.001850208 -0.000468175 0.002253617 0.004384565 -0.004336300 -0.000918974 0.002578824 0.000728480 0.000736715 -0.000073058 0.000929370 -0.000044087 -0.000593739 -0.000672288 0.000703467 0.000028177 0.000684397 -0.000768318 -0.000329707 -0.000797570 -0.000105252 0.000865287 0.000576409 0.000976198 -0.001887293 0.001453307 0.001543707 0.000418628 -0.002059257 -0.000791800 0.000955632 0.000745013 -0.000882638 -0.000905749 0.001552060 0.000227488 0.000518714 -0.001184232 -0.001191873 -0.001478264 0.000806897 0.001014865 0.000888999 0.000388762 -0.000467796 -0.001046709 0.000995775 0.000655813 0.000152944 -0.000962248 -0.001031998 -0.000462763 -0.000208108 0.000686098 0.001309400 -0.001336476 -0.000356171 0.000812016 0.014694924 0.004728311 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1531.96302272488 -1531.96303770906 -0.000014984181 -1531.96303779396 -0.000000084905 -1531.96303786221 -0.000000068244 -1531.96303786585 -0.000000003647 -1531.96303786702 -0.000000001165 -1531.96303786692 0.000000000099 -1531.96303786692 0.000000000003 -1531.96303786699 -0.000000000069 -1531.96303787 9 1.526295329542e+03 -9.420533993084e+03 3.449779268657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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) PT173160.600S Mon Oct 7 17:30:32 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.167657 -0.132209 -0.065304 -0.071588 -0.185816 0.141693 -0.298110 -0.192330 -0.003252 0.039058 -0.329068 -0.399966 -0.336332 -0.045830 0.334962 -0.161842 -0.237299 -0.018109 -0.982745 -0.094133 0.610473 0.912022 -0.137013 -0.007871 -0.398406 -0.415337 -0.077182 -0.279996 -0.222950 0.177400 0.177645 0.167799 0.165939 0.166886 0.175380 0.179457 0.436041 0.226899 0.215659 0.175117 0.185213 0.150002 0.151435 0.154967 0.158780 0.157517 -0.00000 -24.72552 -24.72445 -24.72064 -24.72006 -24.71744 -19.17600 -19.11591 -14.37335 -14.37096 -10.44478 -10.30259 -10.29151 -10.28980 -10.27533 -10.23413 -10.22770 -10.22157 -10.20854 -10.20643 -10.19084 -10.18826 -10.17893 -10.17860 -10.17824 -10.17794 -10.17766 -10.17696 -10.17112 -10.16807 -1.32979 -1.26576 -1.25163 -1.24298 -1.23878 -1.10600 -1.06775 -0.97279 -0.91086 -0.88422 -0.86624 -0.85587 -0.81327 -0.79613 -0.79035 -0.75200 -0.73249 -0.72033 -0.70770 -0.67358 -0.65932 -0.64748 -0.61809 -0.61217 -0.60915 -0.60825 -0.60104 -0.59656 -0.59432 -0.57482 -0.57102 -0.56045 -0.54440 -0.53285 -0.52537 -0.51341 -0.50619 -0.49141 -0.48909 -0.48635 -0.48224 -0.47993 -0.47856 -0.47142 -0.46758 -0.46082 -0.45539 -0.44918 -0.44816 -0.44343 -0.44189 -0.43682 -0.43227 -0.43022 -0.42684 -0.42456 -0.41586 -0.40605 -0.39518 -0.38804 -0.38593 -0.37570 -0.37152 -0.36409 -0.35886 -0.35220 -0.34485 -0.32338 -0.31013 -0.30091 -0.29842 -0.29216 -0.28090 -0.27537 -0.26361 -0.25362 -0.24884 -0.05754 -0.04608 -0.03369 -0.02372 -0.01824 -0.00162 0.00695 0.01299 0.01722 0.02032 0.02355 0.02941 0.03127 0.03591 0.03840 0.04139 0.04525 0.04895 0.05247 0.05578 0.05866 0.06318 0.06639 0.06895 0.07332 0.07657 0.07815 0.07912 0.08404 0.08892 0.08917 0.09208 0.09684 0.09999 0.10117 0.10263 0.10829 0.10926 0.11011 0.11452 0.11856 0.11946 0.12225 0.12474 0.12873 0.13155 0.13506 0.13916 0.14302 0.14604 0.14737 0.14875 0.15274 0.15507 0.15791 0.16063 0.16363 0.16618 0.16977 0.17157 0.17173 0.17624 0.17735 0.18082 0.18180 0.18439 0.18490 0.18526 0.19113 0.19389 0.19957 0.20073 0.20250 0.20379 0.20615 0.20699 0.20918 0.21214 0.21400 0.21608 0.21731 0.21927 0.22291 0.22511 0.22695 0.22889 0.23205 0.23397 0.23464 0.23760 0.23978 0.24356 0.24493 0.24699 0.24970 0.25122 0.25556 0.25798 0.26026 0.26387 0.26770 0.27308 0.27426 0.27751 0.27779 0.28205 0.28368 0.28731 0.29312 0.29656 0.30050 0.30082 0.30482 0.31017 0.31279 0.31698 0.31789 0.31951 0.32299 0.32599 0.32912 0.33034 0.33456 0.33626 0.33947 0.34128 0.34560 0.34957 0.35412 0.35450 0.35880 0.36258 0.36470 0.36897 0.36990 0.37349 0.37682 0.37982 0.38266 0.38562 0.39022 0.39309 0.39634 0.39855 0.40064 0.40583 0.42000 0.42526 0.42756 0.43241 0.43773 0.44369 0.44928 0.45904 0.46235 0.47124 0.47184 0.47726 0.48777 0.49059 0.49806 0.50284 0.50593 0.51069 0.51614 0.52025 0.52378 0.53457 0.53799 0.54294 0.54627 0.54977 0.55328 0.55630 0.55940 0.56724 0.56995 0.57556 0.57911 0.58611 0.59013 0.59203 0.59464 0.60109 0.61058 0.61431 0.61776 0.62092 0.63002 0.64209 0.64416 0.64590 0.65214 0.65929 0.66218 0.66801 0.67495 0.67754 0.67953 0.68575 0.68643 0.68778 0.69461 0.69660 0.70311 0.70387 0.70455 0.71011 0.71661 0.72464 0.72721 0.72900 0.73379 0.73757 0.73994 0.74125 0.74417 0.75218 0.75700 0.75865 0.76243 0.76367 0.77243 0.77588 0.77866 0.78470 0.78822 0.79467 0.80554 0.81281 0.82334 0.83373 0.84070 0.84497 0.85145 0.85389 0.85949 0.86341 0.86846 0.87067 0.87805 0.88566 0.90146 0.90275 0.91241 0.91879 0.92382 0.93869 0.94921 0.95710 0.96610 0.97085 0.98220 0.99214 1.00034 1.00412 1.00818 1.01680 1.02234 1.02559 1.03296 1.04264 1.04462 1.05242 1.05762 1.08066 1.08154 1.09315 1.09449 1.10532 1.11232 1.12443 1.13231 1.14128 1.15070 1.15731 1.16446 1.16995 1.17708 1.19171 1.20157 1.20492 1.21751 1.23309 1.23982 1.25199 1.26013 1.27181 1.28776 1.30064 1.30810 1.31603 1.32646 1.33363 1.35826 1.36884 1.37563 1.38369 1.39571 1.40209 1.41247 1.42022 1.42759 1.43689 1.43854 1.44561 1.45073 1.45411 1.45989 1.47098 1.47311 1.47933 1.48455 1.48757 1.49930 1.50333 1.50843 1.51672 1.51982 1.52745 1.52849 1.53262 1.54045 1.54515 1.55250 1.55795 1.56037 1.56762 1.57211 1.57737 1.58178 1.58633 1.59438 1.59734 1.60820 1.61422 1.61857 1.62298 1.63153 1.63535 1.63597 1.64015 1.65295 1.66051 1.66890 1.67488 1.68379 1.68791 1.69424 1.70360 1.71091 1.71913 1.72373 1.72926 1.73911 1.74461 1.75326 1.75662 1.77089 1.77834 1.78441 1.79808 1.80499 1.80764 1.81208 1.81449 1.82823 1.83460 1.84591 1.84768 1.85235 1.85982 1.86593 1.87457 1.88962 1.89662 1.90121 1.91878 1.91970 1.92486 1.92825 1.93159 1.94149 1.95029 1.95359 1.95868 1.96602 1.96757 1.97560 1.98735 1.99895 1.99937 2.01567 2.01871 2.02490 2.03053 2.04373 2.05298 2.06087 2.06643 2.08394 2.08533 2.09189 2.10377 2.11730 2.13819 2.15590 2.16015 2.17459 2.18847 2.19042 2.20597 2.21515 2.23168 2.24387 2.25518 2.26383 2.27690 2.27940 2.28724 2.29074 2.30666 2.31341 2.32284 2.33588 2.33866 2.34021 2.37910 2.39919 2.40702 2.42247 2.42336 2.42889 2.44341 2.45756 2.47359 2.47951 2.50311 2.51741 2.52803 2.54198 2.56800 2.58301 2.59424 2.61562 2.62524 2.63190 2.64478 2.65500 2.66536 2.67588 2.68294 2.68760 2.68943 2.70189 2.70521 2.71166 2.71696 2.74793 2.75711 2.76001 2.76738 2.77459 2.77859 2.78541 2.79560 2.79963 2.80507 2.81713 2.82148 2.82909 2.83286 2.84373 2.86233 2.86302 2.87160 2.88414 2.88974 2.90092 2.91138 2.92488 2.93053 2.93276 2.93722 2.94219 2.96263 2.96344 2.96735 2.96904 2.97534 3.00226 3.00871 3.02593 3.04281 3.04900 3.07010 3.08432 3.10316 3.11787 3.13040 3.13812 3.16774 3.17299 3.17657 3.18779 3.19330 3.23989 3.25592 3.30288 3.30653 3.32376 3.34310 3.36417 3.38118 3.39701 3.41555 3.46092 3.47471 3.50013 3.50790 3.53203 3.56328 3.56438 3.61254 3.62811 3.63169 3.63452 3.65234 3.70325 3.71099 3.74329 3.74543 3.75109 3.75929 3.76536 3.76913 3.77562 3.78552 3.79792 3.82897 3.83564 3.84087 3.86432 3.87930 3.90771 3.91515 3.93815 3.94191 3.94695 3.97478 3.99288 3.99428 4.00098 4.01629 4.03709 4.03730 4.08428 4.09455 4.12577 4.12851 4.15469 4.15823 4.16284 4.16535 4.17041 4.19382 4.23498 4.39385 4.41447 4.44300 4.53107 4.67760 4.71398 4.79902 4.84213 4.84825 4.85780 4.93258 4.93790 4.94418 5.05760 5.07737 5.11081 5.28899 5.48879 5.76987 5.83589 6.30506 6.33451 6.35740 6.37324 6.38469 6.39690 6.41142 6.42440 6.48034 6.50444 6.51777 6.67956 6.75014 6.75481 6.82692 23.46929 23.59287 23.65653 23.86253 23.87361 23.88109 23.89596 23.90219 23.91381 23.92938 23.94504 23.96117 23.99259 24.00136 24.02962 24.07129 24.08767 24.09376 24.15633 24.19324 35.56003 35.66413 49.93258 50.02907 66.76496 66.77441 66.77710 66.82480 66.82924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.179588 -0.134794 -0.071388 -0.063483 -0.188813 0.112856 -0.312867 -0.182245 -0.050592 0.111075 -0.318561 -0.424662 -0.384136 -0.084233 0.348158 -0.121122 -0.269983 -0.012679 -0.904017 -0.036601 0.591463 0.946973 -0.135566 -0.015858 -0.474924 -0.458993 -0.107298 -0.275709 -0.174227 0.176900 0.178092 0.166139 0.167377 0.168583 0.178845 0.183920 0.453782 0.223231 0.222959 0.179839 0.189678 0.152598 0.152643 0.158409 0.160524 0.158297 -0.00000 -1.37648735e+00 3.10586168e-01 -2.22128965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4987 0.7894 -0.5646 3.6308 -135.6910 -168.7804 -170.0575 4.9892 5.4113 -1.9324 22.4853 -10.6041 -11.8812 4.9892 5.4113 -1.9324 129.2623 22.8255 13.0983 -16.3772 56.7066 -5.5264 -20.8235 11.0055 -17.9199 -11.5828 -8251.7463 -3686.2858 -1787.3415 8.5952 250.4038 -48.7164 107.4252 10.2792 65.7757 -2347.5415 -1904.6137 -939.1328 44.1670 73.3368 18.3771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1531.9630379 5.034E-9 3.773E-6 14.3587163,-7.5517317,-6.8069846,-5.1715261,-7.7541257,-0.4418635 C01 [X(C20H17F5N2O2)] -1.3334411 -0.2352172 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Gaussian 16 GINC-CIBELES07 APULGAR Optimization CONF253 octanol EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 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Optimization CONF253 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.3465 1.3526 1.3578 1.356 1.3467 1.3969 1.4481 1.2224 1.2852 1.3866 1.3756 1.0148 1.5095 1.5112 1.4978 1.0852 1.5079 1.0847 1.0833 1.0847 1.0838 1.0947 1.0946 1.49 1.4034 1.3874 1.3938 1.5075 1.3873 1.5272 1.5097 1.0933 1.0944 1.3912 1.0814 1.4011 1.3996 1.3814 1.0827 1.3933 1.0855 1.395 1.0854 1.3954 1.0845 1.3944 1.0847 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 110.6979 110.9805 128.3694 114.161 117.217 119.2455 116.6637 118.7417 116.6895 114.7772 117.3321 117.6534 117.9528 118.3701 114.7129 117.683 117.5212 117.9727 118.3743 114.6121 106.8921 108.7222 108.6071 111.4631 111.9073 109.1417 122.2435 116.1731 121.5647 123.6208 118.4483 117.9143 120.6007 120.4267 118.9717 119.754 118.9374 121.3078 123.4323 121.1573 115.4059 116.6499 105.3856 105.4666 111.112 110.9485 106.6204 120.5518 120.1128 119.3323 106.2201 106.5009 112.0248 106.4874 112.6129 112.5267 120.3142 120.8383 118.7864 118.6247 120.5814 120.7939 118.8279 121.6379 119.5335 120.665 119.4149 119.9175 120.6336 119.5002 119.8653 120.0933 119.7862 120.1202 120.1042 119.7857 120.1101 119.7169 120.1491 120.1339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 177.1425 178.3377 -61.219 57.4288 1.3612 179.8077 -170.1258 11.5104 3.8757 -174.488 -3.036 177.7264 -176.8811 3.8814 0.0525 -143.2801 145.0012 1.6686 -1.0518 142.4306 -145.2147 -1.7324 78.5348 -40.1404 -162.6793 148.1352 29.46 -93.0789 -67.0441 174.2807 51.7418 -0.3738 -145.7408 145.1597 -0.2074 74.1602 -104.3296 -107.3818 74.1284 -177.7825 2.5558 0.7148 -178.9469 -2.3065 178.0159 179.1167 -0.561 -0.4314 -179.7878 179.2352 -0.1212 160.4589 -79.8774 40.4932 -19.2083 100.4554 -139.174 0.4478 -179.5638 -179.872 0.1164 171.8744 48.089 -64.4895 -8.8692 -132.6545 114.767 -82.0445 95.0761 38.7512 -144.1282 157.1839 -25.6955 -0.0277 -179.7304 179.3336 -0.3691 176.9725 -2.453 -0.2066 -179.6322 -177.0522 2.6034 0.1117 179.7672 -179.8255 -0.1165 0.1864 179.8954 0.0881 -179.713 179.5108 -0.2903 0.1019 -179.9931 -179.5524 0.3526 0.128 -179.8792 179.9284 -0.0788 -0.2223 179.7849 179.8731 -0.1198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00264 0.00268 0.00343 0.00439 0.00596 0.00790 0.01019 0.01265 0.01646 0.01664 0.01693 0.01713 0.01721 0.01746 0.01777 0.01809 0.01984 0.02004 0.02103 0.02186 0.02274 0.02368 0.02487 0.02588 0.02664 0.02719 0.02850 0.02888 0.02899 0.02964 0.03115 0.03180 0.03205 0.03317 0.03894 0.04545 0.04666 0.04772 0.05735 0.05777 0.06171 0.06368 0.06975 0.08581 0.08601 0.09648 0.10677 0.10797 0.11437 0.11557 0.11868 0.12126 0.12156 0.12316 0.12422 0.12648 0.12738 0.13208 0.14999 0.16343 0.16499 0.16894 0.17638 0.17797 0.18432 0.18771 0.19164 0.19344 0.19362 0.19796 0.20665 0.21182 0.21598 0.21775 0.22002 0.22409 0.23540 0.23657 0.23875 0.24104 0.24899 0.26197 0.26703 0.27049 0.27608 0.28440 0.28994 0.30989 0.31756 0.31859 0.32581 0.32670 0.33251 0.33284 0.33900 0.34534 0.34989 0.35047 0.35176 0.35217 0.35379 0.35478 0.35499 0.35537 0.35539 0.35569 0.35585 0.35732 0.36357 0.36972 0.37154 0.38454 0.40141 0.40684 0.40813 0.41205 0.44788 0.44998 0.46029 0.46129 0.46188 0.46369 0.47746 0.48140 0.48766 0.50183 0.50761 0.52287 0.56501 0.77820 0.78785 Angle between quadratic step and forces= 74.43 degrees. 1 2 0.00117967 0.00000059 0.00000030 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.54460 2.55595 2.56579 2.56242 2.54487 2.63977 2.73658 2.31004 2.42876 2.62030 2.59947 1.91779 2.85247 2.85578 2.83045 2.05072 2.84958 2.04974 2.04715 2.04976 2.04802 2.06864 2.06850 2.81562 2.65205 2.62172 2.63396 2.84869 2.62168 2.88590 2.85286 2.06596 2.06814 2.62905 2.04348 2.64771 2.64480 2.61044 2.04596 2.63296 2.05124 2.63624 2.05102 2.63693 2.04939 2.63498 2.04972 2.04938 1.93204 1.93698 2.24047 1.99249 2.04582 2.08123 2.03617 2.07243 2.03662 2.00324 2.04783 2.05344 2.05866 2.06595 2.00212 2.05396 2.05113 2.05901 2.06602 2.00036 1.86562 1.89756 1.89555 1.94540 1.95315 1.90488 2.13355 2.02760 2.12170 2.15759 2.06731 2.05799 2.10488 2.10184 2.07645 2.09010 2.07585 2.11722 2.15430 2.11459 2.01421 2.03592 1.83933 1.84074 1.93927 1.93642 1.86088 2.10403 2.09636 2.08274 1.85389 1.85879 1.95520 1.85856 1.96547 1.96396 2.09988 2.10903 2.07321 2.07039 2.10454 2.10825 2.07394 2.12298 2.08625 2.10600 2.08418 2.09296 2.10545 2.08567 2.09204 2.09602 2.09066 2.09649 2.09621 2.09065 2.09632 2.08945 2.09700 2.09673 3.09172 3.11258 -1.06847 1.00232 0.02376 3.13824 -2.96926 0.20089 0.06764 -3.04539 -0.05299 3.10191 -3.08716 0.06774 0.00092 -2.50071 2.53075 0.02912 -0.01836 2.48588 -2.53448 -0.03024 1.37069 -0.70058 -2.83929 2.58545 0.51417 -1.62453 -1.17014 3.04177 0.90306 -0.00652 -2.54366 2.53351 -0.00362 1.29434 -1.82089 -1.87417 1.29378 -3.10289 0.04461 0.01248 -3.12321 -0.04026 3.10696 3.12618 -0.00979 -0.00753 -3.13789 3.12824 -0.00211 2.80054 -1.39412 0.70674 -0.33525 1.75328 -2.42904 0.00782 -3.13398 -3.13936 0.00203 2.99977 0.83931 -1.12555 -0.15480 -2.31526 2.00306 -1.43195 1.65939 0.67634 -2.51551 2.74338 -0.44847 -0.00048 -3.13689 3.12996 -0.00644 3.08875 -0.04281 -0.00361 -3.13517 -3.09014 0.04544 0.00195 3.13753 -3.13855 -0.00203 0.00325 3.13977 0.00154 -3.13658 3.13305 -0.00507 0.00178 -3.14147 -3.13378 0.00615 0.00223 -3.13948 3.14034 -0.00138 -0.00388 3.13784 3.13938 -0.00209 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -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 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 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-0.00363 -3.13517 -3.09012 0.04547 0.00196 3.13755 -3.13847 -0.00203 0.00333 3.13978 0.00155 -3.13659 3.13304 -0.00510 0.00179 -3.14147 -3.13377 0.00615 0.00224 -3.13946 3.14037 -0.00134 -0.00390 3.13780 3.13936 -0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.004030 0.001180 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.195154e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 769 A 740 A 740 1180 769 106 106 2912.5449585112 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496754460 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.958922 0.000000 5.419649 2.167682 0.000000 5.081880 2.170232 2.174210 0.000000 2.684042 6.238327 6.280475 6.268044 0.000000 4.413804 5.656095 4.077600 3.888093 6.741132 0.000000 3.394990 4.793769 5.144351 3.521952 4.757897 4.749220 0.000000 3.522995 4.662725 3.118361 3.218147 5.559418 1.396905 4.182392 0.000000 3.170400 5.034825 4.405527 3.183264 5.443285 2.528778 2.288980 2.340110 0.000000 6.561961 7.568382 5.773741 5.816034 8.956986 2.366652 6.950417 3.627138 4.682075 0.000000 7.516393 7.671155 6.059359 5.828203 9.897079 3.159704 7.250283 4.432044 5.112480 1.509459 0.000000 7.997880 8.329190 6.464195 6.699925 10.302784 3.713746 8.272037 4.861486 6.050137 1.511214 1.507934 0.000000 5.522665 6.370480 4.473854 4.813469 7.728927 1.448138 6.168703 2.340599 3.974853 1.497807 2.594420 2.589221 0.000000 2.769423 4.295086 3.343340 2.767371 4.821491 2.211076 2.911086 1.285244 1.386605 4.577567 5.216090 5.887443 3.483425 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0.2291257 0.1136710 0.0981335 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= 740 RedAO= T EigKep= 1.34D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.15D-07 NBFU= 737 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= 762 762 762 762 762 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.96303786680 -1531.96303787 1 1.526295329992e+03 -9.420533994405e+03 3.449779269528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14304 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 750000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.69D-14 1.00D-09 XBig12= 2.97D+02 6.14D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.69D-14 1.00D-09 XBig12= 5.16D+01 1.03D+00. 138 vectors produced by pass 2 Test12= 6.69D-14 1.00D-09 XBig12= 5.51D-01 5.22D-02. 138 vectors produced by pass 3 Test12= 6.69D-14 1.00D-09 XBig12= 3.95D-03 5.61D-03. 138 vectors produced by pass 4 Test12= 6.69D-14 1.00D-09 XBig12= 1.19D-05 3.75D-04. 132 vectors produced by pass 5 Test12= 6.69D-14 1.00D-09 XBig12= 2.35D-08 1.19D-05. 59 vectors produced by pass 6 Test12= 6.69D-14 1.00D-09 XBig12= 3.39D-11 3.13D-07. 3 vectors produced by pass 7 Test12= 6.69D-14 1.00D-09 XBig12= 4.40D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 884 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.01 Bohr**3. 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6.50444 6.51777 6.67956 6.75014 6.75481 6.82692 23.46929 23.59287 23.65653 23.86253 23.87361 23.88109 23.89596 23.90219 23.91381 23.92938 23.94504 23.96117 23.99259 24.00136 24.02962 24.07129 24.08767 24.09376 24.15633 24.19324 35.56003 35.66413 49.93258 50.02907 66.76496 66.77441 66.77710 66.82480 66.82924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.179588 -0.134794 -0.071388 -0.063483 -0.188813 0.112856 -0.312867 -0.182245 -0.050592 0.111075 -0.318561 -0.424662 -0.384136 -0.084233 0.348158 -0.121122 -0.269983 -0.012679 -0.904017 -0.036601 0.591463 0.946973 -0.135566 -0.015858 -0.474924 -0.458993 -0.107298 -0.275709 -0.174227 0.176900 0.178092 0.166139 0.167377 0.168583 0.178845 0.183920 0.453782 0.223231 0.222959 0.179839 0.189678 0.152598 0.152642 0.158409 0.160524 0.158297 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C -0.179588 -0.134794 -0.071388 -0.063483 -0.188813 0.112856 -0.312867 -0.182245 0.403190 0.287975 0.025671 -0.088702 -0.021371 -0.084233 0.348158 -0.121122 -0.269983 -0.012679 -0.457827 0.143237 0.591463 0.946973 -0.135566 0.173821 -0.322327 -0.306351 0.051110 -0.115185 -0.015930 0.00000 -1.37648755e+00 3.10586066e-01 -2.22129399e-01 4.10771186e+02 -4.33381086e+01 3.22929813e+02 1.88302911e+01 1.70386356e+01 3.04338996e+02 -5.2903 -0.0009 -0.0003 0.0006 2.9700 9.2166 14.6511 20.3058 27.5899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4853 19.9383 27.5641 37.7394 41.2780 42.6925 43.9137 51.0108 58.4477 64.7901 78.9687 82.5996 120.7406 137.7331 149.4470 166.3061 171.7138 215.7932 227.4269 247.0342 289.2470 294.2770 309.2832 325.9801 339.7072 341.9514 352.2219 373.9088 384.3790 414.0052 421.3802 434.8285 481.6856 490.7879 502.0617 530.0279 564.2369 574.4545 585.3345 612.8237 620.6892 633.3297 639.0427 651.4192 672.7834 680.0186 710.9013 713.1413 733.9001 756.6051 774.2749 780.5055 788.2869 819.0425 836.0904 839.1551 851.1451 861.5648 896.5146 908.1888 932.5160 938.7295 943.6944 951.5122 971.1627 981.0687 995.8483 1000.0302 1013.6043 1015.6104 1021.9094 1042.8828 1049.5013 1059.5291 1062.4565 1077.2227 1083.5395 1103.3190 1125.1866 1131.9994 1169.6011 1180.8977 1185.0646 1192.0633 1196.4580 1202.6463 1209.3854 1219.4309 1223.1048 1232.4562 1280.1158 1285.4939 1313.0835 1330.7479 1333.6131 1337.0806 1359.0759 1364.9885 1368.6839 1433.0178 1445.6307 1457.3260 1478.2743 1485.2303 1497.3062 1502.9397 1514.7626 1523.5517 1528.4159 1619.3068 1626.8164 1640.6640 1656.5638 1669.8400 1708.9991 3026.0764 3050.8182 3074.0985 3092.2124 3115.2141 3120.2775 3144.1915 3159.4991 3161.7728 3170.8632 3179.5517 3189.5338 3196.8398 3205.9921 3210.0398 3219.1913 3540.4962 7.7118 6.4688 4.0740 4.1589 4.3489 5.9167 4.6481 5.6174 6.6088 5.3781 5.5606 10.4037 6.0214 6.6279 6.9775 4.0943 7.1038 7.0856 8.5706 5.0283 16.5485 8.8443 5.6163 9.3714 5.9293 2.3734 6.3617 9.1153 3.8905 2.8321 5.5680 4.7391 4.3414 5.5590 5.1558 7.7456 3.2372 8.6052 5.7880 6.6964 5.4569 6.4087 7.2102 4.5004 1.3740 3.8019 6.5015 1.6345 9.1830 6.9527 3.0632 1.3681 2.4820 2.0414 1.4680 1.5154 4.0010 1.2526 7.6331 3.3309 2.1168 1.7391 1.8132 2.8906 1.3704 5.6629 1.3842 6.1603 1.3662 5.2144 2.7749 1.3539 2.1890 3.2123 6.2435 1.7023 6.4151 1.5991 1.1425 3.3859 4.7698 1.1097 1.4013 1.6905 2.0166 1.1499 1.2613 1.7153 2.3471 2.5559 1.2117 2.1995 6.6662 1.6270 10.8658 4.1483 1.2748 2.9688 1.6994 1.4834 1.1129 1.0891 2.1689 6.6063 1.4718 1.1535 1.8655 2.2504 3.2951 5.5162 8.5441 5.6258 8.8495 8.4639 7.7613 1.0559 1.0611 1.1098 1.1020 1.0510 1.0587 1.0905 1.0870 1.0885 1.0912 1.0947 1.0985 1.1197 1.0910 1.1163 1.0956 1.0761 0.0010 0.0015 0.0018 0.0035 0.0044 0.0064 0.0053 0.0086 0.0133 0.0133 0.0204 0.0418 0.0517 0.0741 0.0918 0.0667 0.1234 0.1944 0.2612 0.1808 0.8157 0.4513 0.3165 0.5867 0.4031 0.1635 0.4650 0.7508 0.3387 0.2860 0.5825 0.5279 0.5935 0.7889 0.7657 1.2820 0.6072 1.6731 1.1684 1.4817 1.2386 1.5145 1.7348 1.1252 0.3664 1.0358 1.9359 0.4898 2.9141 2.3450 1.0820 0.4911 0.9087 0.8068 0.6046 0.6287 1.7078 0.5478 3.6146 1.6187 1.0845 0.9030 0.9514 1.5419 0.7615 3.2113 0.8088 3.6298 0.8270 3.1689 1.7073 0.8676 1.4206 2.1247 4.1524 1.1639 4.4376 1.1469 0.8522 2.5564 3.8443 0.9118 1.1595 1.4154 1.7009 0.9799 1.0870 1.5028 2.0688 2.2874 1.1699 2.1414 6.7719 1.6976 11.3860 4.3695 1.3873 3.2590 1.8756 1.7948 1.3703 1.3628 2.7925 8.5861 1.9441 1.5351 2.5219 3.0777 4.5352 8.5222 13.3227 8.9222 14.3082 13.9050 13.3558 5.6966 5.8190 6.1791 6.2083 6.0094 6.0728 6.3515 6.3931 6.4113 6.4641 6.5203 6.5845 6.7421 6.6068 6.7775 6.6896 7.9477 0.3066 0.5541 0.6444 0.9809 1.3823 0.6201 0.5855 2.4096 10.7911 1.5881 0.3941 1.4664 2.0453 5.2288 4.0527 0.2233 1.6858 5.1198 1.1063 1.8148 0.9972 7.8067 2.2365 3.1326 1.0063 2.9108 3.0729 3.3274 10.2832 0.0409 2.2366 15.7892 0.6576 24.3810 14.0020 1.0833 17.9846 5.8719 17.7209 22.9693 13.6056 0.1287 39.2364 1.7921 62.1436 81.8692 26.3841 95.9727 26.3713 4.7664 12.5941 13.8338 19.0387 15.8007 18.2912 84.3656 22.2120 0.4849 150.4588 18.5983 8.2612 68.9464 88.4021 29.9201 7.5047 87.2998 0.2881 352.8121 11.2223 9.4540 122.7175 16.7948 8.8301 26.7946 478.7825 16.7441 416.1841 17.1795 0.4802 136.9228 45.0640 0.0404 1.0610 2.9381 118.3815 0.4731 12.8924 2.1772 0.1151 162.9029 4.3287 60.6071 615.5448 11.6041 3.4892 0.6104 0.0656 262.0940 129.4848 72.9530 15.6886 5.9740 7.1526 231.0935 4.7876 50.2342 360.6052 29.6664 44.5731 1.6104 28.0900 21.3046 124.6845 338.6363 682.5026 70.0796 16.9207 38.2194 2.2398 30.9310 11.7149 16.2083 5.3946 2.2750 11.3150 33.2407 13.8957 0.7768 1.1669 25.4815 2.2813 254.8963 -0.04 -0.12 0.12 0.06 0.16 -0.11 0.04 0.09 -0.13 0.05 0.14 -0.03 -0.05 -0.14 0.09 -0.01 0.02 0.08 -0.02 0.02 0.07 -0.01 0.01 0.06 -0.01 -0.01 0.01 -0.01 0.06 0.15 0.02 0.02 0.18 0.01 0.06 0.22 -0.01 0.04 0.13 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.01 0.05 -0.04 -0.03 -0.07 0.06 -0.01 -0.00 0.02 -0.01 -0.03 -0.03 0.01 0.04 -0.06 0.04 0.11 -0.08 -0.01 -0.05 -0.08 -0.03 -0.08 0.04 -0.01 -0.02 -0.02 -0.07 -0.07 -0.10 0.05 -0.05 -0.12 -0.06 -0.09 -0.15 0.06 -0.07 -0.17 -0.00 -0.09 -0.19 -0.03 0.09 0.13 0.04 -0.02 0.17 0.02 0.02 0.17 0.02 0.05 0.24 -0.00 0.09 0.24 0.02 0.02 0.15 -0.02 0.07 0.12 -0.00 -0.02 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43 44 45 46 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.99840 18.99840 18.99840 18.99840 18.99840 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 412.12102 0.99991 -0.01136 0.00778 0.01182 0.99797 -0.06262 -0.00706 0.06271 0.99801 asymmetric 1 0.01100 0.00546 0.00471 0.22913 0.11367 0.09813 890736.0 20.84 28.69 39.66 54.30 59.39 61.43 63.18 73.39 84.09 93.22 113.62 118.84 173.72 198.17 215.02 239.28 247.06 310.48 327.22 355.43 416.16 423.40 444.99 469.01 488.76 491.99 506.77 537.97 553.04 595.66 606.27 625.62 693.04 706.13 722.35 762.59 811.81 826.51 842.17 881.72 893.03 911.22 919.44 937.25 967.99 978.40 1022.83 1026.05 1055.92 1088.59 1114.01 1122.97 1134.17 1178.42 1202.95 1207.36 1224.61 1239.60 1289.88 1306.68 1341.68 1350.62 1357.77 1369.01 1397.29 1411.54 1432.80 1438.82 1458.35 1461.24 1470.30 1500.48 1510.00 1524.43 1528.64 1549.88 1558.97 1587.43 1618.89 1628.69 1682.80 1699.05 1705.04 1715.11 1721.44 1730.34 1740.04 1754.49 1759.77 1773.23 1841.80 1849.54 1889.23 1914.65 1918.77 1923.76 1955.41 1963.91 1969.23 2061.79 2079.94 2096.77 2126.91 2136.92 2154.29 2162.39 2179.41 2192.05 2199.05 2329.82 2340.63 2360.55 2383.43 2402.53 2458.87 4353.85 4389.45 4422.94 4449.00 4482.10 4489.38 4523.79 4545.81 4549.09 4562.16 4574.67 4589.03 4599.54 4612.71 4618.53 4631.70 5093.98 0.339263 0.365751 0.366696 0.277701 -1531.623774 -1531.597286 -1531.596342 -1531.685337 229.512 98.594 187.305 0.000 0.000 0.000 0.889 2.981 43.939 0.889 2.981 36.085 227.735 92.632 107.281 1 0.593 1.986 7.275 2 0.593 1.986 6.640 3 0.593 1.984 5.997 4 0.594 1.982 5.374 5 0.594 1.981 5.197 6 0.595 1.980 5.130 7 0.595 1.980 5.074 8 0.595 1.977 4.778 9 0.596 1.974 4.509 10 0.597 1.971 4.306 11 0.600 1.963 3.916 12 0.600 1.961 3.828 13 0.609 1.932 3.088 14 0.614 1.916 2.835 15 0.618 1.903 2.679 16 0.624 1.884 2.477 17 0.626 1.877 2.417 18 0.645 1.817 1.994 19 0.651 1.799 1.899 20 0.661 1.768 1.752 21 0.686 1.694 1.478 22 0.689 1.684 1.449 23 0.699 1.656 1.366 24 0.710 1.624 1.280 25 0.720 1.596 1.214 26 0.721 1.592 1.203 27 0.729 1.571 1.156 28 0.745 1.526 1.064 29 0.753 1.504 1.022 30 0.778 1.440 0.913 31 0.784 1.424 0.887 32 0.795 1.394 0.843 33 0.838 1.291 0.706 34 0.847 1.270 0.682 35 0.857 1.245 0.653 36 0.885 1.184 0.587 37 0.920 1.109 0.515 38 0.931 1.087 0.496 39 0.942 1.063 0.476 40 0.972 1.005 0.428 41 0.981 0.988 0.415 0.207422e+29 28.316854 65.201966 0.367422e+13 12.565165 28.932362 0.100000e+01 0.000000 0.000000 0.328845e+09 8.516991 19.611097 0.171671e+08 7.234698 16.658507 Optimization CONF253 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4987 0.7894 -0.5646 3.6308 -135.6910 -168.7804 -170.0575 4.9892 5.4113 -1.9324 22.4853 -10.6041 -11.8812 4.9892 5.4113 -1.9324 129.2623 22.8255 13.0983 -16.3773 56.7066 -5.5264 -20.8235 11.0055 -17.9199 -11.5828 -8251.7467 -3686.2858 -1787.3415 8.5952 250.4039 -48.7163 107.4252 10.2792 65.7757 -2347.5414 -1904.6138 -939.1328 44.1670 73.3368 18.3771 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1531.9630379 3.508E-9 3.774E-6 0.3392634 0.3657514 -1531.5972865 -1531.5963423 -1531.6853371 14.3587097,-7.5517274,-6.8069823,-5.1715294,-7.7541258,-0.4418618 C01 [X(C20H17F5N2O2)] -1.3334412 -0.2352171 0.455116 -0.4437671 0.3161867 0.3793016 0.242023 -0.6614146 -0.6079556 0.319107 -0.6200941 -0.8711345 -0.5484193 0.0499841 0.2370936 0.055899 -0.5132022 -0.3153131 0.2875965 -0.2871032 -1.0473443 -0.5101161 -0.282184 -0.0148161 -0.2901953 -1.1458348 0.1130354 0.0278134 0.1485691 -0.5265658 -1.0736898 0.1902757 -0.268707 0.2101698 -0.5409235 -0.03006 -0.2479679 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Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=n-Octanol) guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 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 CONF253 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 769 A 740 A 740 1180 769 106 106 2912.5449585112 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496754460 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.958922 0.000000 5.419649 2.167682 0.000000 5.081880 2.170232 2.174210 0.000000 2.684042 6.238327 6.280475 6.268044 0.000000 4.413804 5.656095 4.077600 3.888093 6.741132 0.000000 3.394990 4.793769 5.144351 3.521952 4.757897 4.749220 0.000000 3.522995 4.662725 3.118361 3.218147 5.559418 1.396905 4.182392 0.000000 3.170400 5.034825 4.405527 3.183264 5.443285 2.528778 2.288980 2.340110 0.000000 6.561961 7.568382 5.773741 5.816034 8.956986 2.366652 6.950417 3.627138 4.682075 0.000000 7.516393 7.671155 6.059359 5.828203 9.897079 3.159704 7.250283 4.432044 5.112480 1.509459 0.000000 7.997880 8.329190 6.464195 6.699925 10.302784 3.713746 8.272037 4.861486 6.050137 1.511214 1.507934 0.000000 5.522665 6.370480 4.473854 4.813469 7.728927 1.448138 6.168703 2.340599 3.974853 1.497807 2.594420 2.589221 0.000000 2.769423 4.295086 3.343340 2.767371 4.821491 2.211076 2.911086 1.285244 1.386605 4.577567 5.216090 5.887443 3.483425 0.000000 2.364777 3.650238 3.164051 2.867543 3.631253 3.597739 2.828043 2.358211 2.511091 5.941413 6.610304 7.191842 4.698252 1.489961 0.000000 3.627937 2.372984 2.385355 2.382716 4.112192 4.430185 3.451150 3.160925 3.541703 6.674248 7.179451 7.753247 5.362583 2.550510 1.403405 0.000000 1.346546 4.742750 4.412088 4.203290 2.351247 4.476138 3.129339 3.301682 3.220381 6.772536 7.608313 8.112745 5.562983 2.472678 1.387356 2.391088 0.000000 3.493553 5.234647 5.160758 3.528145 5.435254 3.882528 1.222421 3.635557 1.375581 5.938044 6.205513 7.276770 5.326749 2.486531 3.035523 3.893832 3.511521 0.000000 4.689518 6.507011 6.456548 4.663180 6.721452 4.621618 2.399635 4.771149 2.454985 6.271850 6.337469 7.563346 6.011015 3.800312 4.546696 5.392505 4.944548 1.527150 0.000000 4.108880 2.721497 3.305725 3.559284 3.626143 5.753494 4.202563 4.426220 4.764045 7.990348 8.548325 9.056634 6.628704 3.819017 2.429780 1.393830 2.762595 4.913884 6.410638 0.000000 4.890990 1.352552 1.357758 1.355975 5.619437 4.343549 4.054240 3.312535 3.855611 6.347432 6.583111 7.218591 5.115553 2.992941 2.526814 1.507460 3.782956 4.290966 5.631429 2.500139 0.000000 5.423643 7.207207 6.790655 5.144352 7.761167 4.194335 3.709003 4.782485 2.803654 5.339471 5.269164 6.550686 5.416373 4.154101 5.269099 6.177462 5.801470 2.584471 1.509670 7.358253 6.219305 0.000000 2.354923 4.923129 4.967158 4.960701 1.346688 5.784870 3.938513 4.524547 4.525688 8.068370 8.906345 9.361773 6.788164 3.763812 2.418628 2.765838 1.387333 4.612122 6.033635 2.386860 4.272948 7.040139 0.000000 3.624129 4.100315 4.531689 4.717994 2.369534 6.337414 4.421954 4.994988 5.175161 8.619728 9.336187 9.797401 7.263249 4.303813 2.815457 2.418615 2.407317 5.225952 6.699555 1.391234 3.788167 7.745586 1.381387 0.000000 6.380410 7.074981 6.620197 4.943018 8.679894 4.228231 4.437263 4.986213 3.375076 5.025043 4.575141 6.002485 5.264012 4.561602 5.766183 6.461660 6.559501 3.360017 2.525366 7.727920 6.168887 1.401108 7.803804 8.334635 0.000000 5.546860 8.266596 7.609847 6.208524 8.054408 4.395085 4.611436 5.146022 3.440146 5.203123 5.337536 6.461101 5.476216 4.687264 5.875640 6.972906 6.208557 3.475284 2.530631 8.142894 7.165397 1.399567 7.494007 8.379991 2.410490 0.000000 7.289181 8.017788 7.291747 5.858503 9.730834 4.461663 5.736679 5.512995 4.336230 4.552441 3.877342 5.312692 5.178116 5.380666 6.728763 7.452644 7.551294 4.599651 3.809522 8.781117 7.062326 2.428101 8.858843 9.421825 1.393302 2.785818 0.000000 6.573533 9.089415 8.203511 6.962164 9.179072 4.622102 5.874356 5.660197 4.389114 4.749511 4.754258 5.826978 5.395513 5.489871 6.825131 7.902597 7.250572 4.686343 3.814169 9.151015 7.950335 2.427887 8.589283 9.464332 2.785238 1.395036 2.412565 0.000000 7.376444 8.978279 8.057966 6.809883 9.959480 4.653455 6.353059 5.830442 4.771088 4.400581 3.982107 5.212010 5.244883 5.799934 7.209341 8.119629 7.863091 5.150368 4.316230 9.442663 7.904926 2.807563 9.217364 9.943478 2.416225 2.416966 1.395404 1.394373 0.000000 6.466930 8.279270 6.548152 6.457090 8.983295 2.731088 7.065539 4.017598 4.785696 1.085196 2.219524 2.221400 2.187114 4.842706 6.236221 7.146776 6.890243 5.992336 6.185833 8.441533 7.005187 5.167477 8.221529 8.927005 5.048954 4.752568 4.511472 4.177752 4.039632 0.000000 7.479233 6.861104 5.355175 5.066723 9.720841 3.142441 6.884869 4.231240 4.897683 2.226766 1.084675 2.232433 2.760673 4.946465 6.259368 6.646693 7.390071 5.927245 6.151427 8.012779 5.872243 5.227818 8.633868 8.921185 4.386734 5.575163 3.882935 5.189782 4.349344 3.101990 0.000000 7.985886 8.410590 6.942396 6.450596 10.470304 3.820991 7.522959 5.167507 5.444162 2.229323 1.083304 2.236029 3.488360 5.793420 7.244142 7.893366 8.187788 6.401306 6.272437 9.279791 7.333427 5.026045 9.525988 10.027286 4.261118 4.978269 3.290271 4.178210 3.234525 2.499408 1.825531 0.000000 8.278877 8.047899 6.100982 6.633882 10.408613 4.036253 8.604129 4.963912 6.447418 2.232350 2.232667 1.084687 2.758104 6.083691 7.259274 7.655295 8.245272 7.705681 8.150184 8.904032 7.016482 7.261526 9.411828 9.719675 6.674207 7.301817 6.096834 6.779563 6.152940 3.107286 2.525150 3.119846 0.000000 8.735464 9.405154 7.531810 7.745089 11.107473 4.582108 9.124792 5.779646 6.872655 2.229775 2.236447 1.083765 3.480584 6.788963 8.121816 8.758415 8.964084 8.078405 8.246123 10.057647 8.278561 7.122739 10.232891 10.741044 6.599668 6.860548 5.746159 6.044610 5.429495 2.499604 3.121788 2.537722 1.824900 0.000000 6.046531 5.845568 3.854289 4.472742 8.027896 2.076798 6.452832 2.595535 4.414203 2.154444 2.769206 2.708082 1.094679 3.765537 4.820127 5.200407 5.849521 5.718871 6.499235 6.444461 4.698530 5.990892 6.974928 7.245224 5.663778 6.251118 5.614074 6.208207 5.894594 3.089270 2.582422 3.807378 2.477004 3.732327 0.000000 5.337721 6.799811 4.821445 5.446116 7.452138 2.075289 6.584903 2.563871 4.445517 2.159863 3.508382 3.140662 1.094606 3.771339 4.808699 5.548124 5.468274 5.820242 6.604129 6.695105 5.523026 6.100217 6.626512 7.178420 6.133229 6.010446 6.082647 5.960472 5.995505 2.517406 3.803409 4.354784 3.226657 3.851729 1.783901 0.000000 3.860203 5.739145 4.878390 3.733459 6.309646 2.092874 3.163881 2.493819 1.014849 3.923777 4.301396 5.303650 3.491078 2.025963 3.387554 4.402343 4.091850 2.049172 2.541234 5.683517 4.530461 2.299190 5.441750 6.127907 2.761341 2.763969 3.505751 3.509715 3.828005 3.947547 4.211550 4.531631 5.822571 6.059545 4.062162 4.067903 0.000000 5.474028 6.428540 6.683416 4.685591 7.242854 5.364663 2.594840 5.459135 3.197712 6.992362 6.873905 8.187185 6.732417 4.449967 5.045780 5.658188 5.536874 2.100793 1.093261 6.608584 5.744877 2.159465 6.499587 6.994123 2.719294 3.367427 4.085536 4.543991 4.832896 7.007773 6.554522 6.786378 8.725262 8.906342 7.092913 7.409934 3.369861 0.000000 4.606138 7.254967 7.249675 5.543200 6.553730 5.307917 2.695582 5.394059 3.091713 6.960299 7.159595 8.318100 6.702890 4.372670 4.966057 5.922864 5.067562 2.102697 1.094411 6.807210 6.381837 2.158299 6.073428 6.881311 3.404271 2.670424 4.569582 4.053144 4.830633 6.738292 7.076188 7.053865 8.953086 8.938854 7.289549 7.175210 3.234199 1.754255 0.000000 5.190159 2.377889 3.430975 3.854839 4.503690 6.511817 4.984996 5.213297 5.627014 8.665674 9.122406 9.622582 7.296379 4.697161 3.408902 2.150462 3.843929 5.734836 7.191136 1.081364 2.693957 8.140938 3.365666 2.139823 8.388726 9.016294 9.439177 10.003739 10.198054 9.207459 8.494193 9.887861 9.377829 10.655289 6.972126 7.408817 6.522302 7.269990 7.649544 0.000000 4.487604 4.748101 5.380034 5.656532 2.609287 7.406297 5.309439 6.052704 6.233029 9.671097 10.400126 10.830064 8.294365 5.385775 3.897936 3.408763 3.383068 6.201193 7.639322 2.165163 4.664221 8.749535 2.134215 1.082676 9.360440 9.384182 10.474885 10.498462 11.003534 9.978187 9.972471 11.103871 10.716993 11.773993 8.248606 8.164982 7.194977 7.882577 7.758469 2.488978 0.000000 6.625099 6.442410 6.229278 4.384027 8.718642 4.545810 4.254726 5.119072 3.534766 5.516996 4.942257 6.400409 5.593966 4.617921 5.674616 6.150511 6.592299 3.364341 2.720250 7.382217 5.691455 2.152960 7.747735 8.109838 1.085472 3.394222 2.151315 3.870693 3.399155 5.724300 4.515732 4.752603 6.935880 7.100447 5.803522 6.523046 3.157372 2.538552 3.730577 7.932655 9.107493 0.000000 5.121198 8.607862 7.994772 6.661526 7.578210 4.821519 4.575454 5.395980 3.647703 5.804525 6.155325 7.152055 5.947374 4.839752 5.874252 7.078057 5.959913 3.569603 2.731097 8.140768 7.489246 2.152393 7.185900 8.195821 3.394939 1.085354 3.871160 2.152221 3.399167 5.254052 6.440466 5.863863 7.983588 7.528201 6.794413 6.318251 3.164080 3.671346 2.447842 9.078931 9.154065 4.291684 0.000000 8.122783 8.173367 7.445617 6.066442 10.507488 4.929474 6.448376 6.005277 5.066666 4.736937 3.739451 5.210573 5.453779 5.984419 7.320473 7.896035 8.266859 5.370658 4.673008 9.241684 7.308676 3.407582 9.553985 10.004318 2.149104 3.870293 1.084489 3.397009 2.154545 4.866111 3.608762 3.097096 5.921568 5.634793 5.721273 6.442407 4.274094 4.789365 5.514109 9.809188 11.056177 2.473424 4.955632 0.000000 6.952665 9.973916 8.979534 7.875341 9.584348 5.188676 6.666178 6.246849 5.148708 5.072731 5.242751 6.114312 5.819885 6.160540 7.479527 8.641829 7.774520 5.503340 4.679805 9.861744 8.785566 3.407383 9.106865 10.077206 3.869893 2.150803 3.397270 1.084665 2.153656 4.306131 5.844692 4.628113 7.124455 6.168492 6.728861 6.238890 4.281665 5.475326 4.740646 10.761143 11.097571 4.955349 2.474323 4.295947 0.000000 8.262302 9.791760 8.740168 7.633336 10.882631 5.236652 7.406109 6.518102 5.720771 4.475507 3.931936 5.027700 5.567417 6.645870 8.094694 8.991635 8.769630 6.197231 5.400572 10.338456 8.710944 3.892047 10.140319 10.866563 3.399470 3.400281 2.154850 2.153761 1.084486 4.062845 4.457538 2.992142 6.025375 5.046266 6.204481 6.296502 4.741363 5.899306 5.896742 11.079875 11.935888 4.295196 4.295089 2.484304 2.482947 0.000000 C20H17F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9953,-1.5021,-2.1661;3.0542,1.921,2.5952;1.8565,2.8577,1.0503;1.1029,1.1097,2.1009;4.6707,-1.7125,-2.2112;-1.2768,1.2089,-.9722;1.2605,-2.252,1.0624;.1199,1.226,-.9612;-.2315,-.8773,.0023;-3.2923,2.3277,-1.5081;-4.0579,2.506,-.2195;-4.128,3.5675,-1.2882;-1.7999,2.4536,-1.496;.5893,.1478,-.4426;2.0741,.0423,-.377;2.8644,.758,.5355;2.7186,-.7846,-1.2856;.1122,-1.9891,.7358;-1.047,-2.9088,1.1137;4.2536,.6461,.5113;2.2219,1.6547,1.5628;-2.4382,-2.3977,.8268;4.1014,-.8957,-1.3044;4.8802,-.1842,-.4125;-3.0663,-1.5181,1.7184;-3.0994,-2.743,-.3574;-4.3242,-.9926,1.4306;-4.3598,-2.2194,-.6464;-4.9738,-1.3413,.2459;-3.6813,1.5955,-2.2083;-3.4838,2.7223,.6751;-4.9263,1.8784,-.0596;-3.6064,4.502,-1.1121;-5.0434,3.6624,-1.8606;-1.4722,3.2727,-.8479;-1.3948,2.6072,-2.5012;-1.2191,-.7253,-.1749;-.9161,-3.1179,2.1788;-.8585,-3.8483,.5848;4.8548,1.1986,1.2203;5.9575,-.2876,-.4441;-2.5601,-1.2386,2.6371;-2.6219,-3.4204,-1.0581;-4.7952,-.3093,2.1287;-4.8598,-2.4964,-1.5682;-5.952,-.9313,.0201; 0.2291257 0.1136710 0.0981335 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= 740 RedAO= T EigKep= 1.34D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.15D-07 NBFU= 737 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= 762 762 762 762 762 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.96303786690 -1531.96303787 1 1.526295328856e+03 -9.420533992125e+03 3.449779268384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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. PT665.400S Mon Oct 7 20:54:16 2024 -24.72552 -24.72445 -24.72064 -24.72006 -24.71744 -19.17600 -19.11591 -14.37335 -14.37096 -10.44478 -10.30259 -10.29151 -10.28980 -10.27533 -10.23413 -10.22770 -10.22157 -10.20854 -10.20643 -10.19084 -10.18826 -10.17893 -10.17860 -10.17824 -10.17794 -10.17766 -10.17696 -10.17112 -10.16807 -1.32979 -1.26576 -1.25163 -1.24298 -1.23878 -1.10600 -1.06775 -0.97279 -0.91086 -0.88422 -0.86624 -0.85587 -0.81327 -0.79613 -0.79035 -0.75200 -0.73249 -0.72033 -0.70770 -0.67358 -0.65932 -0.64748 -0.61809 -0.61217 -0.60915 -0.60825 -0.60104 -0.59656 -0.59432 -0.57482 -0.57102 -0.56045 -0.54440 -0.53285 -0.52537 -0.51341 -0.50619 -0.49141 -0.48909 -0.48635 -0.48224 -0.47993 -0.47856 -0.47142 -0.46758 -0.46082 -0.45539 -0.44918 -0.44816 -0.44343 -0.44189 -0.43682 -0.43227 -0.43022 -0.42684 -0.42456 -0.41586 -0.40605 -0.39518 -0.38804 -0.38593 -0.37570 -0.37152 -0.36409 -0.35886 -0.35220 -0.34485 -0.32338 -0.31013 -0.30091 -0.29842 -0.29216 -0.28090 -0.27537 -0.26361 -0.25362 -0.24884 -0.05754 -0.04608 -0.03369 -0.02372 -0.01824 -0.00162 0.00695 0.01299 0.01722 0.02032 0.02355 0.02941 0.03127 0.03591 0.03840 0.04139 0.04525 0.04895 0.05247 0.05578 0.05866 0.06318 0.06639 0.06895 0.07332 0.07657 0.07815 0.07912 0.08404 0.08892 0.08917 0.09208 0.09684 0.09999 0.10117 0.10263 0.10829 0.10926 0.11011 0.11452 0.11856 0.11946 0.12225 0.12474 0.12873 0.13155 0.13506 0.13916 0.14302 0.14604 0.14737 0.14875 0.15274 0.15507 0.15791 0.16063 0.16363 0.16618 0.16977 0.17157 0.17173 0.17624 0.17735 0.18082 0.18180 0.18439 0.18490 0.18526 0.19113 0.19389 0.19957 0.20073 0.20250 0.20379 0.20615 0.20699 0.20918 0.21214 0.21400 0.21608 0.21731 0.21927 0.22291 0.22511 0.22695 0.22889 0.23205 0.23397 0.23464 0.23760 0.23978 0.24356 0.24493 0.24699 0.24970 0.25122 0.25556 0.25798 0.26026 0.26387 0.26770 0.27308 0.27426 0.27751 0.27779 0.28205 0.28368 0.28731 0.29312 0.29656 0.30050 0.30082 0.30482 0.31017 0.31279 0.31698 0.31789 0.31951 0.32299 0.32599 0.32912 0.33034 0.33456 0.33626 0.33947 0.34128 0.34560 0.34957 0.35412 0.35450 0.35880 0.36258 0.36470 0.36897 0.36990 0.37349 0.37682 0.37982 0.38266 0.38562 0.39022 0.39309 0.39634 0.39855 0.40064 0.40583 0.42000 0.42526 0.42756 0.43241 0.43773 0.44369 0.44928 0.45904 0.46235 0.47124 0.47184 0.47726 0.48777 0.49059 0.49806 0.50284 0.50593 0.51069 0.51614 0.52025 0.52378 0.53457 0.53799 0.54294 0.54627 0.54977 0.55328 0.55630 0.55940 0.56724 0.56995 0.57556 0.57911 0.58611 0.59013 0.59203 0.59464 0.60109 0.61058 0.61431 0.61776 0.62092 0.63002 0.64209 0.64416 0.64590 0.65214 0.65929 0.66218 0.66801 0.67495 0.67754 0.67953 0.68575 0.68643 0.68778 0.69461 0.69660 0.70311 0.70387 0.70455 0.71011 0.71661 0.72464 0.72721 0.72900 0.73379 0.73757 0.73994 0.74125 0.74417 0.75218 0.75700 0.75865 0.76243 0.76367 0.77243 0.77588 0.77866 0.78470 0.78822 0.79467 0.80554 0.81281 0.82334 0.83373 0.84070 0.84497 0.85145 0.85389 0.85949 0.86341 0.86846 0.87067 0.87805 0.88566 0.90146 0.90275 0.91241 0.91879 0.92382 0.93869 0.94921 0.95710 0.96610 0.97085 0.98220 0.99214 1.00034 1.00412 1.00818 1.01680 1.02234 1.02559 1.03296 1.04264 1.04462 1.05242 1.05762 1.08066 1.08154 1.09315 1.09449 1.10532 1.11232 1.12443 1.13231 1.14128 1.15070 1.15731 1.16446 1.16995 1.17708 1.19171 1.20157 1.20492 1.21751 1.23309 1.23982 1.25199 1.26013 1.27181 1.28776 1.30064 1.30810 1.31603 1.32646 1.33363 1.35826 1.36884 1.37563 1.38369 1.39571 1.40209 1.41247 1.42022 1.42759 1.43689 1.43854 1.44561 1.45073 1.45411 1.45989 1.47098 1.47311 1.47933 1.48455 1.48757 1.49930 1.50333 1.50843 1.51672 1.51982 1.52745 1.52849 1.53262 1.54045 1.54515 1.55250 1.55795 1.56037 1.56762 1.57211 1.57737 1.58178 1.58633 1.59438 1.59734 1.60820 1.61422 1.61857 1.62298 1.63153 1.63535 1.63597 1.64015 1.65295 1.66051 1.66890 1.67488 1.68379 1.68791 1.69424 1.70360 1.71091 1.71913 1.72373 1.72926 1.73911 1.74461 1.75326 1.75662 1.77089 1.77834 1.78441 1.79808 1.80499 1.80764 1.81208 1.81449 1.82823 1.83460 1.84591 1.84768 1.85235 1.85982 1.86593 1.87457 1.88962 1.89662 1.90121 1.91878 1.91970 1.92486 1.92825 1.93159 1.94149 1.95029 1.95359 1.95868 1.96602 1.96757 1.97560 1.98735 1.99895 1.99937 2.01567 2.01871 2.02490 2.03053 2.04373 2.05298 2.06087 2.06643 2.08394 2.08533 2.09189 2.10377 2.11730 2.13819 2.15590 2.16015 2.17459 2.18847 2.19042 2.20597 2.21515 2.23168 2.24387 2.25518 2.26383 2.27690 2.27940 2.28724 2.29074 2.30666 2.31341 2.32284 2.33588 2.33866 2.34021 2.37910 2.39919 2.40702 2.42247 2.42336 2.42889 2.44341 2.45756 2.47359 2.47951 2.50311 2.51741 2.52803 2.54198 2.56800 2.58301 2.59424 2.61562 2.62524 2.63190 2.64478 2.65500 2.66536 2.67588 2.68294 2.68760 2.68943 2.70189 2.70521 2.71166 2.71696 2.74793 2.75711 2.76001 2.76738 2.77459 2.77859 2.78541 2.79560 2.79963 2.80507 2.81713 2.82148 2.82909 2.83286 2.84373 2.86233 2.86302 2.87160 2.88414 2.88974 2.90092 2.91138 2.92488 2.93053 2.93276 2.93722 2.94219 2.96263 2.96344 2.96735 2.96904 2.97534 3.00226 3.00871 3.02593 3.04281 3.04900 3.07010 3.08432 3.10316 3.11787 3.13040 3.13812 3.16774 3.17299 3.17657 3.18779 3.19330 3.23989 3.25592 3.30288 3.30653 3.32376 3.34310 3.36417 3.38118 3.39701 3.41555 3.46092 3.47471 3.50013 3.50790 3.53203 3.56328 3.56438 3.61254 3.62811 3.63169 3.63452 3.65234 3.70325 3.71099 3.74329 3.74543 3.75109 3.75929 3.76536 3.76913 3.77562 3.78552 3.79792 3.82897 3.83564 3.84087 3.86432 3.87930 3.90771 3.91515 3.93815 3.94191 3.94695 3.97478 3.99288 3.99428 4.00098 4.01629 4.03709 4.03730 4.08428 4.09455 4.12577 4.12851 4.15469 4.15823 4.16284 4.16535 4.17041 4.19382 4.23498 4.39385 4.41447 4.44300 4.53107 4.67760 4.71398 4.79902 4.84213 4.84825 4.85780 4.93258 4.93790 4.94418 5.05760 5.07737 5.11081 5.28899 5.48879 5.76987 5.83589 6.30506 6.33451 6.35740 6.37324 6.38469 6.39690 6.41142 6.42440 6.48034 6.50444 6.51777 6.67956 6.75014 6.75481 6.82692 23.46929 23.59287 23.65653 23.86253 23.87361 23.88109 23.89596 23.90219 23.91381 23.92938 23.94504 23.96117 23.99259 24.00136 24.02962 24.07129 24.08767 24.09376 24.15633 24.19324 35.56003 35.66413 49.93258 50.02907 66.76496 66.77441 66.77710 66.82480 66.82924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.179588 -0.134794 -0.071388 -0.063483 -0.188813 0.112856 -0.312867 -0.182245 -0.050592 0.111075 -0.318561 -0.424662 -0.384136 -0.084233 0.348158 -0.121122 -0.269983 -0.012680 -0.904017 -0.036601 0.591463 0.946973 -0.135566 -0.015858 -0.474924 -0.458993 -0.107298 -0.275709 -0.174227 0.176900 0.178092 0.166139 0.167377 0.168583 0.178845 0.183920 0.453782 0.223231 0.222959 0.179839 0.189678 0.152598 0.152643 0.158409 0.160524 0.158297 -0.00000 -3.4987 0.7894 -0.5646 3.6308 -135.6910 -168.7804 -170.0575 4.9892 5.4113 -1.9324 22.4853 -10.6041 -11.8812 4.9892 5.4113 -1.9324 129.2623 22.8255 13.0983 -16.3772 56.7066 -5.5264 -20.8235 11.0055 -17.9199 -11.5828 -8251.7461 -3686.2858 -1787.3415 8.5952 250.4038 -48.7164 107.4252 10.2792 65.7757 -2347.5415 -1904.6137 -939.1328 44.1670 73.3368 18.3771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction CONF253 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1531.9630379 RMSD=5.211e-09 Dipole=-1.333441,-0.2352174,0.4551151 Quadrupole=14.358722,-7.5517358,-6.8069862,-5.171524,-7.7541253,-0.4418654 PG=C01 [X(C20H17F5N2O2)] 0 2.2853507 1.4536346532 1.7559949224 0 2.4039181682 -2.1803878291 -2.9650829907 0 1.4367423071 -3.0033904303 -1.2083584396 0 0.5961497551 -1.258299461 -2.1959059509 0 4.9384916092 1.5348339562 1.3580851205 0 -1.2501759946 -1.1344666564 1.2235990482 0 1.0641106051 2.1257677657 -1.3396091445 0 0.1239138736 -1.2200518803 0.9871741006 0 -0.2910622573 0.8631799264 0.0053100925 0 -3.1963239508 -2.1343919883 2.1256510424 0 -4.1694992727 -2.3198788226 0.9867953113 0 -4.1085402826 -3.3388790148 2.0966542893 0 -1.7327061484 -2.3332303072 1.877229979 0 0.5473244588 -0.1846842943 0.3542526645 0 2.0044409808 -0.1540207031 0.0446493744 0 2.6035940449 -0.9386729466 -0.9527888556 0 2.8235709945 0.6715919262 0.8010527508 0 -0.0252849278 1.9307212462 -0.8204877455 0 -1.1905675026 2.8921382015 -1.0440556007 0 3.9814007632 -0.8938730549 -1.1587125415 0 1.7640064146 -1.8381538603 -1.8236861178 0 -2.536447041 2.4596665052 -0.5142623531 0 4.1941701086 0.7157784532 0.5908165185 0 4.7855170597 -0.0634494441 -0.3845512374 0 -3.3387934223 1.5812738336 -1.2543771369 0 -2.9795370067 2.8777345997 0.7457690141 0 -4.5537247593 1.1280560536 -0.7446472025 0 -4.1965983198 2.4266157132 1.2570204004 0 -4.9851333591 1.5490034721 0.5138607879 0 -3.4339553388 -1.3602682517 2.8480874636 0 -3.7593721455 -2.594837064 0.0210241161 0 -5.0249315562 -1.6566326205 0.9433556799 0 -3.6629526242 -4.3033284046 1.8779417271 0 -4.9209987123 -3.3691263336 2.8132738333 0 -1.550698123 -3.1894028709 1.219838279 0 -1.1753567987 -2.471371414 2.8091312504 0 -1.2418622198 0.7657247192 0.3464861643 0 -1.2271280791 3.0574010081 -2.1241345583 0 -0.8783446261 3.8390763314 -0.5928788415 0 4.4343746325 -1.4992583789 -1.9318048005 0 5.8568112227 -0.0116183556 -0.5322996707 0 -3.0022120409 1.2457571143 -2.2302822001 0 -2.3654202514 3.5550765765 1.330628989 0 -5.1612698238 0.4446803826 -1.3277450239 0 -4.5267420456 2.759543135 2.2351115493 0 -5.929702682 1.1952682543 0.9123213884 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkscrf=(smd,Solvent=n-Octanol) guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2854,1.4536,1.756;2.4039,-2.1804,-2.9651;1.4367,-3.0034,-1.2084;.5961,-1.2583,-2.1959;4.9385,1.5348,1.3581;-1.2502,-1.1345,1.2236;1.0641,2.1258,-1.3396;.1239,-1.2201,.9872;-.2911,.8632,.0053;-3.1963,-2.1344,2.1257;-4.1695,-2.3199,.9868;-4.1085,-3.3389,2.0967;-1.7327,-2.3332,1.8772;.5473,-.1847,.3543;2.0044,-.154,.0446;2.6036,-.9387,-.9528;2.8236,.6716,.8011;-.0253,1.9307,-.8205;-1.1906,2.8921,-1.0441;3.9814,-.8939,-1.1587;1.764,-1.8382,-1.8237;-2.5364,2.4597,-.5143;4.1942,.7158,.5908;4.7855,-.0634,-.3846;-3.3388,1.5813,-1.2544;-2.9795,2.8777,.7458;-4.5537,1.1281,-.7446;-4.1966,2.4266,1.257;-4.9851,1.549,.5139;-3.434,-1.3603,2.8481;-3.7594,-2.5948,.021;-5.0249,-1.6566,.9434;-3.663,-4.3033,1.8779;-4.921,-3.3691,2.8133;-1.5507,-3.1894,1.2198;-1.1754,-2.4714,2.8091;-1.2419,.7657,.3465;-1.2271,3.0574,-2.1241;-.8783,3.8391,-.5929;4.4344,-1.4993,-1.9318;5.8568,-.0116,-.5323;-3.0022,1.2458,-2.2303;-2.3654,3.5551,1.3306;-5.1613,.4447,-1.3277;-4.5267,2.7595,2.2351;-5.9297,1.1953,.9123; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 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 CONF253 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 769 A 740 A 740 1180 769 106 106 2912.5449585112 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496754460 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.958922 0.000000 5.419649 2.167682 0.000000 5.081880 2.170232 2.174210 0.000000 2.684042 6.238327 6.280475 6.268044 0.000000 4.413804 5.656095 4.077600 3.888093 6.741132 0.000000 3.394990 4.793769 5.144351 3.521952 4.757897 4.749220 0.000000 3.522995 4.662725 3.118361 3.218147 5.559418 1.396905 4.182392 0.000000 3.170400 5.034825 4.405527 3.183264 5.443285 2.528778 2.288980 2.340110 0.000000 6.561961 7.568382 5.773741 5.816034 8.956986 2.366652 6.950417 3.627138 4.682075 0.000000 7.516393 7.671155 6.059359 5.828203 9.897079 3.159704 7.250283 4.432044 5.112480 1.509459 0.000000 7.997880 8.329190 6.464195 6.699925 10.302784 3.713746 8.272037 4.861486 6.050137 1.511214 1.507934 0.000000 5.522665 6.370480 4.473854 4.813469 7.728927 1.448138 6.168703 2.340599 3.974853 1.497807 2.594420 2.589221 0.000000 2.769423 4.295086 3.343340 2.767371 4.821491 2.211076 2.911086 1.285244 1.386605 4.577567 5.216090 5.887443 3.483425 0.000000 2.364777 3.650238 3.164051 2.867543 3.631253 3.597739 2.828043 2.358211 2.511091 5.941413 6.610304 7.191842 4.698252 1.489961 0.000000 3.627937 2.372984 2.385355 2.382716 4.112192 4.430185 3.451150 3.160925 3.541703 6.674248 7.179451 7.753247 5.362583 2.550510 1.403405 0.000000 1.346546 4.742750 4.412088 4.203290 2.351247 4.476138 3.129339 3.301682 3.220381 6.772536 7.608313 8.112745 5.562983 2.472678 1.387356 2.391088 0.000000 3.493553 5.234647 5.160758 3.528145 5.435254 3.882528 1.222421 3.635557 1.375581 5.938044 6.205513 7.276770 5.326749 2.486531 3.035523 3.893832 3.511521 0.000000 4.689518 6.507011 6.456548 4.663180 6.721452 4.621618 2.399635 4.771149 2.454985 6.271850 6.337469 7.563346 6.011015 3.800312 4.546696 5.392505 4.944548 1.527150 0.000000 4.108880 2.721497 3.305725 3.559284 3.626143 5.753494 4.202563 4.426220 4.764045 7.990348 8.548325 9.056634 6.628704 3.819017 2.429780 1.393830 2.762595 4.913884 6.410638 0.000000 4.890990 1.352552 1.357758 1.355975 5.619437 4.343549 4.054240 3.312535 3.855611 6.347432 6.583111 7.218591 5.115553 2.992941 2.526814 1.507460 3.782956 4.290966 5.631429 2.500139 0.000000 5.423643 7.207207 6.790655 5.144352 7.761167 4.194335 3.709003 4.782485 2.803654 5.339471 5.269164 6.550686 5.416373 4.154101 5.269099 6.177462 5.801470 2.584471 1.509670 7.358253 6.219305 0.000000 2.354923 4.923129 4.967158 4.960701 1.346688 5.784870 3.938513 4.524547 4.525688 8.068370 8.906345 9.361773 6.788164 3.763812 2.418628 2.765838 1.387333 4.612122 6.033635 2.386860 4.272948 7.040139 0.000000 3.624129 4.100315 4.531689 4.717994 2.369534 6.337414 4.421954 4.994988 5.175161 8.619728 9.336187 9.797401 7.263249 4.303813 2.815457 2.418615 2.407317 5.225952 6.699555 1.391234 3.788167 7.745586 1.381387 0.000000 6.380410 7.074981 6.620197 4.943018 8.679894 4.228231 4.437263 4.986213 3.375076 5.025043 4.575141 6.002485 5.264012 4.561602 5.766183 6.461660 6.559501 3.360017 2.525366 7.727920 6.168887 1.401108 7.803804 8.334635 0.000000 5.546860 8.266596 7.609847 6.208524 8.054408 4.395085 4.611436 5.146022 3.440146 5.203123 5.337536 6.461101 5.476216 4.687264 5.875640 6.972906 6.208557 3.475284 2.530631 8.142894 7.165397 1.399567 7.494007 8.379991 2.410490 0.000000 7.289181 8.017788 7.291747 5.858503 9.730834 4.461663 5.736679 5.512995 4.336230 4.552441 3.877342 5.312692 5.178116 5.380666 6.728763 7.452644 7.551294 4.599651 3.809522 8.781117 7.062326 2.428101 8.858843 9.421825 1.393302 2.785818 0.000000 6.573533 9.089415 8.203511 6.962164 9.179072 4.622102 5.874356 5.660197 4.389114 4.749511 4.754258 5.826978 5.395513 5.489871 6.825131 7.902597 7.250572 4.686343 3.814169 9.151015 7.950335 2.427887 8.589283 9.464332 2.785238 1.395036 2.412565 0.000000 7.376444 8.978279 8.057966 6.809883 9.959480 4.653455 6.353059 5.830442 4.771088 4.400581 3.982107 5.212010 5.244883 5.799934 7.209341 8.119629 7.863091 5.150368 4.316230 9.442663 7.904926 2.807563 9.217364 9.943478 2.416225 2.416966 1.395404 1.394373 0.000000 6.466930 8.279270 6.548152 6.457090 8.983295 2.731088 7.065539 4.017598 4.785696 1.085196 2.219524 2.221400 2.187114 4.842706 6.236221 7.146776 6.890243 5.992336 6.185833 8.441533 7.005187 5.167477 8.221529 8.927005 5.048954 4.752568 4.511472 4.177752 4.039632 0.000000 7.479233 6.861104 5.355175 5.066723 9.720841 3.142441 6.884869 4.231240 4.897683 2.226766 1.084675 2.232433 2.760673 4.946465 6.259368 6.646693 7.390071 5.927245 6.151427 8.012779 5.872243 5.227818 8.633868 8.921185 4.386734 5.575163 3.882935 5.189782 4.349344 3.101990 0.000000 7.985886 8.410590 6.942396 6.450596 10.470304 3.820991 7.522959 5.167507 5.444162 2.229323 1.083304 2.236029 3.488360 5.793420 7.244142 7.893366 8.187788 6.401306 6.272437 9.279791 7.333427 5.026045 9.525988 10.027286 4.261118 4.978269 3.290271 4.178210 3.234525 2.499408 1.825531 0.000000 8.278877 8.047899 6.100982 6.633882 10.408613 4.036253 8.604129 4.963912 6.447418 2.232350 2.232667 1.084687 2.758104 6.083691 7.259274 7.655295 8.245272 7.705681 8.150184 8.904032 7.016482 7.261526 9.411828 9.719675 6.674207 7.301817 6.096834 6.779563 6.152940 3.107286 2.525150 3.119846 0.000000 8.735464 9.405154 7.531810 7.745089 11.107473 4.582108 9.124792 5.779646 6.872655 2.229775 2.236447 1.083765 3.480584 6.788963 8.121816 8.758415 8.964084 8.078405 8.246123 10.057647 8.278561 7.122739 10.232891 10.741044 6.599668 6.860548 5.746159 6.044610 5.429495 2.499604 3.121788 2.537722 1.824900 0.000000 6.046531 5.845568 3.854289 4.472742 8.027896 2.076798 6.452832 2.595535 4.414203 2.154444 2.769206 2.708082 1.094679 3.765537 4.820127 5.200407 5.849521 5.718871 6.499235 6.444461 4.698530 5.990892 6.974928 7.245224 5.663778 6.251118 5.614074 6.208207 5.894594 3.089270 2.582422 3.807378 2.477004 3.732327 0.000000 5.337721 6.799811 4.821445 5.446116 7.452138 2.075289 6.584903 2.563871 4.445517 2.159863 3.508382 3.140662 1.094606 3.771339 4.808699 5.548124 5.468274 5.820242 6.604129 6.695105 5.523026 6.100217 6.626512 7.178420 6.133229 6.010446 6.082647 5.960472 5.995505 2.517406 3.803409 4.354784 3.226657 3.851729 1.783901 0.000000 3.860203 5.739145 4.878390 3.733459 6.309646 2.092874 3.163881 2.493819 1.014849 3.923777 4.301396 5.303650 3.491078 2.025963 3.387554 4.402343 4.091850 2.049172 2.541234 5.683517 4.530461 2.299190 5.441750 6.127907 2.761341 2.763969 3.505751 3.509715 3.828005 3.947547 4.211550 4.531631 5.822571 6.059545 4.062162 4.067903 0.000000 5.474028 6.428540 6.683416 4.685591 7.242854 5.364663 2.594840 5.459135 3.197712 6.992362 6.873905 8.187185 6.732417 4.449967 5.045780 5.658188 5.536874 2.100793 1.093261 6.608584 5.744877 2.159465 6.499587 6.994123 2.719294 3.367427 4.085536 4.543991 4.832896 7.007773 6.554522 6.786378 8.725262 8.906342 7.092913 7.409934 3.369861 0.000000 4.606138 7.254967 7.249675 5.543200 6.553730 5.307917 2.695582 5.394059 3.091713 6.960299 7.159595 8.318100 6.702890 4.372670 4.966057 5.922864 5.067562 2.102697 1.094411 6.807210 6.381837 2.158299 6.073428 6.881311 3.404271 2.670424 4.569582 4.053144 4.830633 6.738292 7.076188 7.053865 8.953086 8.938854 7.289549 7.175210 3.234199 1.754255 0.000000 5.190159 2.377889 3.430975 3.854839 4.503690 6.511817 4.984996 5.213297 5.627014 8.665674 9.122406 9.622582 7.296379 4.697161 3.408902 2.150462 3.843929 5.734836 7.191136 1.081364 2.693957 8.140938 3.365666 2.139823 8.388726 9.016294 9.439177 10.003739 10.198054 9.207459 8.494193 9.887861 9.377829 10.655289 6.972126 7.408817 6.522302 7.269990 7.649544 0.000000 4.487604 4.748101 5.380034 5.656532 2.609287 7.406297 5.309439 6.052704 6.233029 9.671097 10.400126 10.830064 8.294365 5.385775 3.897936 3.408763 3.383068 6.201193 7.639322 2.165163 4.664221 8.749535 2.134215 1.082676 9.360440 9.384182 10.474885 10.498462 11.003534 9.978187 9.972471 11.103871 10.716993 11.773993 8.248606 8.164982 7.194977 7.882577 7.758469 2.488978 0.000000 6.625099 6.442410 6.229278 4.384027 8.718642 4.545810 4.254726 5.119072 3.534766 5.516996 4.942257 6.400409 5.593966 4.617921 5.674616 6.150511 6.592299 3.364341 2.720250 7.382217 5.691455 2.152960 7.747735 8.109838 1.085472 3.394222 2.151315 3.870693 3.399155 5.724300 4.515732 4.752603 6.935880 7.100447 5.803522 6.523046 3.157372 2.538552 3.730577 7.932655 9.107493 0.000000 5.121198 8.607862 7.994772 6.661526 7.578210 4.821519 4.575454 5.395980 3.647703 5.804525 6.155325 7.152055 5.947374 4.839752 5.874252 7.078057 5.959913 3.569603 2.731097 8.140768 7.489246 2.152393 7.185900 8.195821 3.394939 1.085354 3.871160 2.152221 3.399167 5.254052 6.440466 5.863863 7.983588 7.528201 6.794413 6.318251 3.164080 3.671346 2.447842 9.078931 9.154065 4.291684 0.000000 8.122783 8.173367 7.445617 6.066442 10.507488 4.929474 6.448376 6.005277 5.066666 4.736937 3.739451 5.210573 5.453779 5.984419 7.320473 7.896035 8.266859 5.370658 4.673008 9.241684 7.308676 3.407582 9.553985 10.004318 2.149104 3.870293 1.084489 3.397009 2.154545 4.866111 3.608762 3.097096 5.921568 5.634793 5.721273 6.442407 4.274094 4.789365 5.514109 9.809188 11.056177 2.473424 4.955632 0.000000 6.952665 9.973916 8.979534 7.875341 9.584348 5.188676 6.666178 6.246849 5.148708 5.072731 5.242751 6.114312 5.819885 6.160540 7.479527 8.641829 7.774520 5.503340 4.679805 9.861744 8.785566 3.407383 9.106865 10.077206 3.869893 2.150803 3.397270 1.084665 2.153656 4.306131 5.844692 4.628113 7.124455 6.168492 6.728861 6.238890 4.281665 5.475326 4.740646 10.761143 11.097571 4.955349 2.474323 4.295947 0.000000 8.262302 9.791760 8.740168 7.633336 10.882631 5.236652 7.406109 6.518102 5.720771 4.475507 3.931936 5.027700 5.567417 6.645870 8.094694 8.991635 8.769630 6.197231 5.400572 10.338456 8.710944 3.892047 10.140319 10.866563 3.399470 3.400281 2.154850 2.153761 1.084486 4.062845 4.457538 2.992142 6.025375 5.046266 6.204481 6.296502 4.741363 5.899306 5.896742 11.079875 11.935888 4.295196 4.295089 2.484304 2.482947 0.000000 C20H17F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9953,-1.5021,-2.1661;3.0542,1.921,2.5952;1.8565,2.8577,1.0503;1.1029,1.1097,2.1009;4.6707,-1.7125,-2.2112;-1.2768,1.2089,-.9722;1.2605,-2.252,1.0624;.1199,1.226,-.9612;-.2315,-.8773,.0023;-3.2923,2.3277,-1.5081;-4.0579,2.506,-.2195;-4.128,3.5675,-1.2882;-1.7999,2.4536,-1.496;.5893,.1478,-.4426;2.0741,.0423,-.377;2.8644,.758,.5355;2.7186,-.7846,-1.2856;.1122,-1.9891,.7358;-1.047,-2.9088,1.1137;4.2536,.6461,.5113;2.2219,1.6547,1.5628;-2.4382,-2.3977,.8268;4.1014,-.8957,-1.3044;4.8802,-.1842,-.4125;-3.0663,-1.5181,1.7184;-3.0994,-2.743,-.3574;-4.3242,-.9926,1.4306;-4.3598,-2.2194,-.6464;-4.9738,-1.3413,.2459;-3.6813,1.5955,-2.2083;-3.4838,2.7223,.6751;-4.9263,1.8784,-.0596;-3.6064,4.502,-1.1121;-5.0434,3.6624,-1.8606;-1.4722,3.2727,-.8479;-1.3948,2.6072,-2.5012;-1.2191,-.7253,-.1749;-.9161,-3.1179,2.1788;-.8585,-3.8483,.5848;4.8548,1.1986,1.2203;5.9575,-.2876,-.4441;-2.5601,-1.2386,2.6371;-2.6219,-3.4204,-1.0581;-4.7952,-.3093,2.1287;-4.8598,-2.4964,-1.5682;-5.952,-.9313,.0201; 0.2291257 0.1136710 0.0981335 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= 740 RedAO= T EigKep= 1.34D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.15D-07 NBFU= 737 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= 762 762 762 762 762 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.96303786690 -1531.96303787 1 1.526295328856e+03 -9.420533992125e+03 3.449779268384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4844 276.48 0.0649 0.000 106 107 0.67186 106 108 0.15539 -1531.79824049 2 Singlet-A 4.6368 267.39 0.0032 0.000 103 107 0.10331 105 107 0.52204 105 108 -0.31392 105 109 0.14984 106 108 -0.18097 3 Singlet-A 4.8739 254.38 0.0778 0.000 102 107 0.10188 103 107 0.14907 105 107 0.24863 106 107 -0.11161 106 108 0.58529 106 109 0.14691 4 Singlet-A 4.9360 251.18 0.0284 0.000 102 108 -0.13779 103 108 0.13161 105 107 0.32677 105 108 0.50215 105 109 -0.13443 106 107 0.10141 106 108 -0.21807 5 Singlet-A 5.0878 243.69 0.0529 0.000 102 107 0.10401 102 108 -0.10095 102 109 -0.18278 103 107 0.50904 105 107 -0.21597 106 108 -0.14133 106 109 0.27738 6 Singlet-A 5.1246 241.94 0.0171 0.000 103 107 -0.11225 104 107 0.64617 104 108 -0.15779 106 109 0.13571 7 Singlet-A 5.2142 237.78 0.0068 0.000 102 107 -0.21321 102 108 0.18603 103 108 -0.23156 104 110 0.30230 105 109 -0.21070 105 111 0.31784 106 109 0.23579 106 110 0.19968 8 Singlet-A 5.2617 235.63 0.0940 0.000 103 107 -0.20365 104 107 -0.19411 104 110 -0.17112 105 111 -0.18928 106 109 0.53121 106 110 -0.15397 9 Singlet-A 5.3546 231.55 0.0186 0.000 102 107 0.29623 102 108 -0.15897 103 107 -0.12769 103 108 0.28024 104 108 -0.21487 104 110 0.15538 105 108 -0.27172 105 109 -0.17920 105 111 0.20041 106 108 -0.10852 106 110 0.15739 10 Singlet-A 5.4191 228.79 0.0196 0.000 104 107 0.14378 104 108 0.60256 104 109 -0.13698 105 108 -0.13535 105 109 -0.18890 105 110 -0.10511 PT34279S Mon Oct 7 22:06:21 2024 -24.72552 -24.72445 -24.72064 -24.72006 -24.71744 -19.17600 -19.11591 -14.37335 -14.37096 -10.44478 -10.30259 -10.29151 -10.28980 -10.27533 -10.23413 -10.22770 -10.22157 -10.20854 -10.20643 -10.19084 -10.18826 -10.17893 -10.17860 -10.17824 -10.17794 -10.17766 -10.17696 -10.17112 -10.16807 -1.32979 -1.26576 -1.25163 -1.24298 -1.23878 -1.10600 -1.06775 -0.97279 -0.91086 -0.88422 -0.86624 -0.85587 -0.81327 -0.79613 -0.79035 -0.75200 -0.73249 -0.72033 -0.70770 -0.67358 -0.65932 -0.64748 -0.61809 -0.61217 -0.60915 -0.60825 -0.60104 -0.59656 -0.59432 -0.57482 -0.57102 -0.56045 -0.54440 -0.53285 -0.52537 -0.51341 -0.50619 -0.49141 -0.48909 -0.48635 -0.48224 -0.47993 -0.47856 -0.47142 -0.46758 -0.46082 -0.45539 -0.44918 -0.44816 -0.44343 -0.44189 -0.43682 -0.43227 -0.43022 -0.42684 -0.42456 -0.41586 -0.40605 -0.39518 -0.38804 -0.38593 -0.37570 -0.37152 -0.36409 -0.35886 -0.35220 -0.34485 -0.32338 -0.31013 -0.30091 -0.29842 -0.29216 -0.28090 -0.27537 -0.26361 -0.25362 -0.24884 -0.05754 -0.04608 -0.03369 -0.02372 -0.01824 -0.00162 0.00695 0.01299 0.01722 0.02032 0.02355 0.02941 0.03127 0.03591 0.03840 0.04139 0.04525 0.04895 0.05247 0.05578 0.05866 0.06318 0.06639 0.06895 0.07332 0.07657 0.07815 0.07912 0.08404 0.08892 0.08917 0.09208 0.09684 0.09999 0.10117 0.10263 0.10829 0.10926 0.11011 0.11452 0.11856 0.11946 0.12225 0.12474 0.12873 0.13155 0.13506 0.13916 0.14302 0.14604 0.14737 0.14875 0.15274 0.15507 0.15791 0.16063 0.16363 0.16618 0.16977 0.17157 0.17173 0.17624 0.17735 0.18082 0.18180 0.18439 0.18490 0.18526 0.19113 0.19389 0.19957 0.20073 0.20250 0.20379 0.20615 0.20699 0.20918 0.21214 0.21400 0.21608 0.21731 0.21927 0.22291 0.22511 0.22695 0.22889 0.23205 0.23397 0.23464 0.23760 0.23978 0.24356 0.24493 0.24699 0.24970 0.25122 0.25556 0.25798 0.26026 0.26387 0.26770 0.27308 0.27426 0.27751 0.27779 0.28205 0.28368 0.28731 0.29312 0.29656 0.30050 0.30082 0.30482 0.31017 0.31279 0.31698 0.31789 0.31951 0.32299 0.32599 0.32912 0.33034 0.33456 0.33626 0.33947 0.34128 0.34560 0.34957 0.35412 0.35450 0.35880 0.36258 0.36470 0.36897 0.36990 0.37349 0.37682 0.37982 0.38266 0.38562 0.39022 0.39309 0.39634 0.39855 0.40064 0.40583 0.42000 0.42526 0.42756 0.43241 0.43773 0.44369 0.44928 0.45904 0.46235 0.47124 0.47184 0.47726 0.48777 0.49059 0.49806 0.50284 0.50593 0.51069 0.51614 0.52025 0.52378 0.53457 0.53799 0.54294 0.54627 0.54977 0.55328 0.55630 0.55940 0.56724 0.56995 0.57556 0.57911 0.58611 0.59013 0.59203 0.59464 0.60109 0.61058 0.61431 0.61776 0.62092 0.63002 0.64209 0.64416 0.64590 0.65214 0.65929 0.66218 0.66801 0.67495 0.67754 0.67953 0.68575 0.68643 0.68778 0.69461 0.69660 0.70311 0.70387 0.70455 0.71011 0.71661 0.72464 0.72721 0.72900 0.73379 0.73757 0.73994 0.74125 0.74417 0.75218 0.75700 0.75865 0.76243 0.76367 0.77243 0.77588 0.77866 0.78470 0.78822 0.79467 0.80554 0.81281 0.82334 0.83373 0.84070 0.84497 0.85145 0.85389 0.85949 0.86341 0.86846 0.87067 0.87805 0.88566 0.90146 0.90275 0.91241 0.91879 0.92382 0.93869 0.94921 0.95710 0.96610 0.97085 0.98220 0.99214 1.00034 1.00412 1.00818 1.01680 1.02234 1.02559 1.03296 1.04264 1.04462 1.05242 1.05762 1.08066 1.08154 1.09315 1.09449 1.10532 1.11232 1.12443 1.13231 1.14128 1.15070 1.15731 1.16446 1.16995 1.17708 1.19171 1.20157 1.20492 1.21751 1.23309 1.23982 1.25199 1.26013 1.27181 1.28776 1.30064 1.30810 1.31603 1.32646 1.33363 1.35826 1.36884 1.37563 1.38369 1.39571 1.40209 1.41247 1.42022 1.42759 1.43689 1.43854 1.44561 1.45073 1.45411 1.45989 1.47098 1.47311 1.47933 1.48455 1.48757 1.49930 1.50333 1.50843 1.51672 1.51982 1.52745 1.52849 1.53262 1.54045 1.54515 1.55250 1.55795 1.56037 1.56762 1.57211 1.57737 1.58178 1.58633 1.59438 1.59734 1.60820 1.61422 1.61857 1.62298 1.63153 1.63535 1.63597 1.64015 1.65295 1.66051 1.66890 1.67488 1.68379 1.68791 1.69424 1.70360 1.71091 1.71913 1.72373 1.72926 1.73911 1.74461 1.75326 1.75662 1.77089 1.77834 1.78441 1.79808 1.80499 1.80764 1.81208 1.81449 1.82823 1.83460 1.84591 1.84768 1.85235 1.85982 1.86593 1.87457 1.88962 1.89662 1.90121 1.91878 1.91970 1.92486 1.92825 1.93159 1.94149 1.95029 1.95359 1.95868 1.96602 1.96757 1.97560 1.98735 1.99895 1.99937 2.01567 2.01871 2.02490 2.03053 2.04373 2.05298 2.06087 2.06643 2.08394 2.08533 2.09189 2.10377 2.11730 2.13819 2.15590 2.16015 2.17459 2.18847 2.19042 2.20597 2.21515 2.23168 2.24387 2.25518 2.26383 2.27690 2.27940 2.28724 2.29074 2.30666 2.31341 2.32284 2.33588 2.33866 2.34021 2.37910 2.39919 2.40702 2.42247 2.42336 2.42889 2.44341 2.45756 2.47359 2.47951 2.50311 2.51741 2.52803 2.54198 2.56800 2.58301 2.59424 2.61562 2.62524 2.63190 2.64478 2.65500 2.66536 2.67588 2.68294 2.68760 2.68943 2.70189 2.70521 2.71166 2.71696 2.74793 2.75711 2.76001 2.76738 2.77459 2.77859 2.78541 2.79560 2.79963 2.80507 2.81713 2.82148 2.82909 2.83286 2.84373 2.86233 2.86302 2.87160 2.88414 2.88974 2.90092 2.91138 2.92488 2.93053 2.93276 2.93722 2.94219 2.96263 2.96344 2.96735 2.96904 2.97534 3.00226 3.00871 3.02593 3.04281 3.04900 3.07010 3.08432 3.10316 3.11787 3.13040 3.13812 3.16774 3.17299 3.17657 3.18779 3.19330 3.23989 3.25592 3.30288 3.30653 3.32376 3.34310 3.36417 3.38118 3.39701 3.41555 3.46092 3.47471 3.50013 3.50790 3.53203 3.56328 3.56438 3.61254 3.62811 3.63169 3.63452 3.65234 3.70325 3.71099 3.74329 3.74543 3.75109 3.75929 3.76536 3.76913 3.77562 3.78552 3.79792 3.82897 3.83564 3.84087 3.86432 3.87930 3.90771 3.91515 3.93815 3.94191 3.94695 3.97478 3.99288 3.99428 4.00098 4.01629 4.03709 4.03730 4.08428 4.09455 4.12577 4.12851 4.15469 4.15823 4.16284 4.16535 4.17041 4.19382 4.23498 4.39385 4.41447 4.44300 4.53107 4.67760 4.71398 4.79902 4.84213 4.84825 4.85780 4.93258 4.93790 4.94418 5.05760 5.07737 5.11081 5.28899 5.48879 5.76987 5.83589 6.30506 6.33451 6.35740 6.37324 6.38469 6.39690 6.41142 6.42440 6.48034 6.50444 6.51777 6.67956 6.75014 6.75481 6.82692 23.46929 23.59287 23.65653 23.86253 23.87361 23.88109 23.89596 23.90219 23.91381 23.92938 23.94504 23.96117 23.99259 24.00136 24.02962 24.07129 24.08767 24.09376 24.15633 24.19324 35.56003 35.66413 49.93258 50.02907 66.76496 66.77441 66.77710 66.82480 66.82924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.179588 -0.134794 -0.071388 -0.063483 -0.188813 0.112856 -0.312867 -0.182245 -0.050592 0.111075 -0.318561 -0.424662 -0.384136 -0.084233 0.348158 -0.121122 -0.269983 -0.012680 -0.904017 -0.036601 0.591463 0.946973 -0.135566 -0.015858 -0.474924 -0.458993 -0.107298 -0.275709 -0.174227 0.176900 0.178092 0.166139 0.167377 0.168583 0.178845 0.183920 0.453782 0.223231 0.222959 0.179839 0.189678 0.152598 0.152643 0.158409 0.160524 0.158297 -0.00000 -3.4987 0.7894 -0.5646 3.6308 -135.6910 -168.7804 -170.0575 4.9892 5.4113 -1.9324 22.4853 -10.6041 -11.8812 4.9892 5.4113 -1.9324 129.2623 22.8255 13.0983 -16.3772 56.7066 -5.5264 -20.8235 11.0055 -17.9199 -11.5828 -8251.7461 -3686.2858 -1787.3415 8.5952 250.4038 -48.7164 107.4252 10.2792 65.7757 -2347.5415 -1904.6137 -939.1328 44.1670 73.3368 18.3771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum CONF253 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1531.9630379 RMSD=4.079e-09 PG=C01 [X(C20H17F5N2O2)] 0 2.2853507 1.4536346532 1.7559949224 0 2.4039181682 -2.1803878291 -2.9650829907 0 1.4367423071 -3.0033904303 -1.2083584396 0 0.5961497551 -1.258299461 -2.1959059509 0 4.9384916092 1.5348339562 1.3580851205 0 -1.2501759946 -1.1344666564 1.2235990482 0 1.0641106051 2.1257677657 -1.3396091445 0 0.1239138736 -1.2200518803 0.9871741006 0 -0.2910622573 0.8631799264 0.0053100925 0 -3.1963239508 -2.1343919883 2.1256510424 0 -4.1694992727 -2.3198788226 0.9867953113 0 -4.1085402826 -3.3388790148 2.0966542893 0 -1.7327061484 -2.3332303072 1.877229979 0 0.5473244588 -0.1846842943 0.3542526645 0 2.0044409808 -0.1540207031 0.0446493744 0 2.6035940449 -0.9386729466 -0.9527888556 0 2.8235709945 0.6715919262 0.8010527508 0 -0.0252849278 1.9307212462 -0.8204877455 0 -1.1905675026 2.8921382015 -1.0440556007 0 3.9814007632 -0.8938730549 -1.1587125415 0 1.7640064146 -1.8381538603 -1.8236861178 0 -2.536447041 2.4596665052 -0.5142623531 0 4.1941701086 0.7157784532 0.5908165185 0 4.7855170597 -0.0634494441 -0.3845512374 0 -3.3387934223 1.5812738336 -1.2543771369 0 -2.9795370067 2.8777345997 0.7457690141 0 -4.5537247593 1.1280560536 -0.7446472025 0 -4.1965983198 2.4266157132 1.2570204004 0 -4.9851333591 1.5490034721 0.5138607879 0 -3.4339553388 -1.3602682517 2.8480874636 0 -3.7593721455 -2.594837064 0.0210241161 0 -5.0249315562 -1.6566326205 0.9433556799 0 -3.6629526242 -4.3033284046 1.8779417271 0 -4.9209987123 -3.3691263336 2.8132738333 0 -1.550698123 -3.1894028709 1.219838279 0 -1.1753567987 -2.471371414 2.8091312504 0 -1.2418622198 0.7657247192 0.3464861643 0 -1.2271280791 3.0574010081 -2.1241345583 0 -0.8783446261 3.8390763314 -0.5928788415 0 4.4343746325 -1.4992583789 -1.9318048005 0 5.8568112227 -0.0116183556 -0.5322996707 0 -3.0022120409 1.2457571143 -2.2302822001 0 -2.3654202514 3.5550765765 1.330628989 0 -5.1612698238 0.4446803826 -1.3277450239 0 -4.5267420456 2.759543135 2.2351115493 0 -5.929702682 1.1952682543 0.9123213884 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkscrf=(smd,Solvent=n-Octanol) guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2854,1.4536,1.756;2.4039,-2.1804,-2.9651;1.4367,-3.0034,-1.2084;.5961,-1.2583,-2.1959;4.9385,1.5348,1.3581;-1.2502,-1.1345,1.2236;1.0641,2.1258,-1.3396;.1239,-1.2201,.9872;-.2911,.8632,.0053;-3.1963,-2.1344,2.1257;-4.1695,-2.3199,.9868;-4.1085,-3.3389,2.0967;-1.7327,-2.3332,1.8772;.5473,-.1847,.3543;2.0044,-.154,.0446;2.6036,-.9387,-.9528;2.8236,.6716,.8011;-.0253,1.9307,-.8205;-1.1906,2.8921,-1.0441;3.9814,-.8939,-1.1587;1.764,-1.8382,-1.8237;-2.5364,2.4597,-.5143;4.1942,.7158,.5908;4.7855,-.0634,-.3846;-3.3388,1.5813,-1.2544;-2.9795,2.8777,.7458;-4.5537,1.1281,-.7446;-4.1966,2.4266,1.257;-4.9851,1.549,.5139;-3.434,-1.3603,2.8481;-3.7594,-2.5948,.021;-5.0249,-1.6566,.9434;-3.663,-4.3033,1.8779;-4.921,-3.3691,2.8133;-1.5507,-3.1894,1.2198;-1.1754,-2.4714,2.8091;-1.2419,.7657,.3465;-1.2271,3.0574,-2.1241;-.8783,3.8391,-.5929;4.4344,-1.4993,-1.9318;5.8568,-.0116,-.5323;-3.0022,1.2458,-2.2303;-2.3654,3.5551,1.3306;-5.1613,.4447,-1.3277;-4.5267,2.7595,2.2351;-5.9297,1.1953,.9123; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check scrf=(smd, 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 CONF253 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1458 A 1284 A 1284 1869 1458 106 106 2912.5449585112 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496754460 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.958922 0.000000 5.419649 2.167682 0.000000 5.081880 2.170232 2.174210 0.000000 2.684042 6.238327 6.280475 6.268044 0.000000 4.413804 5.656095 4.077600 3.888093 6.741132 0.000000 3.394990 4.793769 5.144351 3.521952 4.757897 4.749220 0.000000 3.522995 4.662725 3.118361 3.218147 5.559418 1.396905 4.182392 0.000000 3.170400 5.034825 4.405527 3.183264 5.443285 2.528778 2.288980 2.340110 0.000000 6.561961 7.568382 5.773741 5.816034 8.956986 2.366652 6.950417 3.627138 4.682075 0.000000 7.516393 7.671155 6.059359 5.828203 9.897079 3.159704 7.250283 4.432044 5.112480 1.509459 0.000000 7.997880 8.329190 6.464195 6.699925 10.302784 3.713746 8.272037 4.861486 6.050137 1.511214 1.507934 0.000000 5.522665 6.370480 4.473854 4.813469 7.728927 1.448138 6.168703 2.340599 3.974853 1.497807 2.594420 2.589221 0.000000 2.769423 4.295086 3.343340 2.767371 4.821491 2.211076 2.911086 1.285244 1.386605 4.577567 5.216090 5.887443 3.483425 0.000000 2.364777 3.650238 3.164051 2.867543 3.631253 3.597739 2.828043 2.358211 2.511091 5.941413 6.610304 7.191842 4.698252 1.489961 0.000000 3.627937 2.372984 2.385355 2.382716 4.112192 4.430185 3.451150 3.160925 3.541703 6.674248 7.179451 7.753247 5.362583 2.550510 1.403405 0.000000 1.346546 4.742750 4.412088 4.203290 2.351247 4.476138 3.129339 3.301682 3.220381 6.772536 7.608313 8.112745 5.562983 2.472678 1.387356 2.391088 0.000000 3.493553 5.234647 5.160758 3.528145 5.435254 3.882528 1.222421 3.635557 1.375581 5.938044 6.205513 7.276770 5.326749 2.486531 3.035523 3.893832 3.511521 0.000000 4.689518 6.507011 6.456548 4.663180 6.721452 4.621618 2.399635 4.771149 2.454985 6.271850 6.337469 7.563346 6.011015 3.800312 4.546696 5.392505 4.944548 1.527150 0.000000 4.108880 2.721497 3.305725 3.559284 3.626143 5.753494 4.202563 4.426220 4.764045 7.990348 8.548325 9.056634 6.628704 3.819017 2.429780 1.393830 2.762595 4.913884 6.410638 0.000000 4.890990 1.352552 1.357758 1.355975 5.619437 4.343549 4.054240 3.312535 3.855611 6.347432 6.583111 7.218591 5.115553 2.992941 2.526814 1.507460 3.782956 4.290966 5.631429 2.500139 0.000000 5.423643 7.207207 6.790655 5.144352 7.761167 4.194335 3.709003 4.782485 2.803654 5.339471 5.269164 6.550686 5.416373 4.154101 5.269099 6.177462 5.801470 2.584471 1.509670 7.358253 6.219305 0.000000 2.354923 4.923129 4.967158 4.960701 1.346688 5.784870 3.938513 4.524547 4.525688 8.068370 8.906345 9.361773 6.788164 3.763812 2.418628 2.765838 1.387333 4.612122 6.033635 2.386860 4.272948 7.040139 0.000000 3.624129 4.100315 4.531689 4.717994 2.369534 6.337414 4.421954 4.994988 5.175161 8.619728 9.336187 9.797401 7.263249 4.303813 2.815457 2.418615 2.407317 5.225952 6.699555 1.391234 3.788167 7.745586 1.381387 0.000000 6.380410 7.074981 6.620197 4.943018 8.679894 4.228231 4.437263 4.986213 3.375076 5.025043 4.575141 6.002485 5.264012 4.561602 5.766183 6.461660 6.559501 3.360017 2.525366 7.727920 6.168887 1.401108 7.803804 8.334635 0.000000 5.546860 8.266596 7.609847 6.208524 8.054408 4.395085 4.611436 5.146022 3.440146 5.203123 5.337536 6.461101 5.476216 4.687264 5.875640 6.972906 6.208557 3.475284 2.530631 8.142894 7.165397 1.399567 7.494007 8.379991 2.410490 0.000000 7.289181 8.017788 7.291747 5.858503 9.730834 4.461663 5.736679 5.512995 4.336230 4.552441 3.877342 5.312692 5.178116 5.380666 6.728763 7.452644 7.551294 4.599651 3.809522 8.781117 7.062326 2.428101 8.858843 9.421825 1.393302 2.785818 0.000000 6.573533 9.089415 8.203511 6.962164 9.179072 4.622102 5.874356 5.660197 4.389114 4.749511 4.754258 5.826978 5.395513 5.489871 6.825131 7.902597 7.250572 4.686343 3.814169 9.151015 7.950335 2.427887 8.589283 9.464332 2.785238 1.395036 2.412565 0.000000 7.376444 8.978279 8.057966 6.809883 9.959480 4.653455 6.353059 5.830442 4.771088 4.400581 3.982107 5.212010 5.244883 5.799934 7.209341 8.119629 7.863091 5.150368 4.316230 9.442663 7.904926 2.807563 9.217364 9.943478 2.416225 2.416966 1.395404 1.394373 0.000000 6.466930 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9953,-1.5021,-2.1661;3.0542,1.921,2.5952;1.8565,2.8577,1.0503;1.1029,1.1097,2.1009;4.6707,-1.7125,-2.2112;-1.2768,1.2089,-.9722;1.2605,-2.252,1.0624;.1199,1.226,-.9612;-.2315,-.8773,.0023;-3.2923,2.3277,-1.5081;-4.0579,2.506,-.2195;-4.128,3.5675,-1.2882;-1.7999,2.4536,-1.496;.5893,.1478,-.4426;2.0741,.0423,-.377;2.8644,.758,.5355;2.7186,-.7846,-1.2856;.1122,-1.9891,.7358;-1.047,-2.9088,1.1137;4.2536,.6461,.5113;2.2219,1.6547,1.5628;-2.4382,-2.3977,.8268;4.1014,-.8957,-1.3044;4.8802,-.1842,-.4125;-3.0663,-1.5181,1.7184;-3.0994,-2.743,-.3574;-4.3242,-.9926,1.4306;-4.3598,-2.2194,-.6464;-4.9738,-1.3413,.2459;-3.6813,1.5955,-2.2083;-3.4838,2.7223,.6751;-4.9263,1.8784,-.0596;-3.6064,4.502,-1.1121;-5.0434,3.6624,-1.8606;-1.4722,3.2727,-.8479;-1.3948,2.6072,-2.5012;-1.2191,-.7253,-.1749;-.9161,-3.1179,2.1788;-.8585,-3.8483,.5848;4.8548,1.1986,1.2203;5.9575,-.2876,-.4441;-2.5601,-1.2386,2.6371;-2.6219,-3.4204,-1.0581;-4.7952,-.3093,2.1287;-4.8598,-2.4964,-1.5682;-5.952,-.9313,.0201; 0.2291257 0.1136710 0.0981335 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= 1284 RedAO= T EigKep= 1.47D-06 NBF= 1284 NBsUse= 1279 1.00D-06 EigRej= 8.13D-07 NBFU= 1279 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= 1426 1426 1426 1426 1426 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.96794493494 -1532.06333608698 -0.095391152045 -1532.06336138020 -0.000025293220 -1532.06398871109 -0.000627330889 -1532.06404492761 -0.000056216515 -1532.06404932012 -0.000004392517 -1532.06405087124 -0.000001551120 -1532.06405093146 -0.000000060218 -1532.06405094131 -0.000000009845 -1532.06405094145 -0.000000000143 -1532.06405094161 -0.000000000161 -1532.06405094 11 1.525794323249e+03 -9.420704545480e+03 3.450349814271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411301380 LenY= 1409174158 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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0.71607 0.71869 0.72010 0.72634 0.73021 0.73269 0.73678 0.74268 0.74451 0.74865 0.75058 0.75472 0.75976 0.76140 0.76709 0.76917 0.77287 0.77731 0.77985 0.78285 0.78729 0.79215 0.79409 0.80301 0.80854 0.81075 0.81630 0.82086 0.82487 0.82962 0.83122 0.84033 0.85176 0.85205 0.86004 0.86223 0.86716 0.86873 0.87281 0.87440 0.88636 0.88968 0.89951 0.90389 0.91278 0.91454 0.91739 0.92133 0.92681 0.92926 0.93278 0.93663 0.94735 0.94755 0.95583 0.96109 0.96637 0.97144 0.97458 0.97770 0.99171 0.99525 1.00289 1.00797 1.01481 1.02094 1.02147 1.02766 1.03028 1.03244 1.03948 1.04524 1.05332 1.06090 1.06433 1.06825 1.07139 1.07759 1.09021 1.09726 1.09967 1.10150 1.10365 1.10616 1.10993 1.12069 1.12542 1.12916 1.13209 1.13922 1.14086 1.14435 1.14827 1.15236 1.15437 1.16423 1.16595 1.16899 1.17782 1.17967 1.18636 1.19080 1.19330 1.19630 1.19981 1.20091 1.20626 1.20795 1.21025 1.21349 1.21735 1.22284 1.22758 1.23193 1.23618 1.24014 1.24267 1.24543 1.24897 1.25209 1.25452 1.25868 1.26283 1.26868 1.27403 1.27617 1.27914 1.28158 1.28407 1.28645 1.29301 1.29588 1.30356 1.30579 1.31098 1.31382 1.31683 1.32273 1.32587 1.33034 1.33205 1.33340 1.34020 1.34690 1.34985 1.35012 1.35155 1.35567 1.35978 1.36249 1.36372 1.36913 1.37275 1.37537 1.37964 1.38309 1.38625 1.38869 1.39074 1.39379 1.40184 1.40524 1.41006 1.41474 1.41688 1.42128 1.42350 1.42706 1.42868 1.43248 1.43622 1.43949 1.44197 1.44795 1.45305 1.45625 1.45871 1.46596 1.46899 1.47196 1.47461 1.48076 1.48210 1.48852 1.49004 1.49429 1.49957 1.50271 1.50739 1.51176 1.51345 1.52089 1.52423 1.52635 1.52850 1.53260 1.53621 1.54408 1.54880 1.55069 1.55542 1.55830 1.56024 1.56814 1.57047 1.57327 1.58190 1.58636 1.59326 1.59905 1.60103 1.60417 1.61423 1.62400 1.63031 1.63230 1.63772 1.64128 1.64190 1.65038 1.66085 1.66459 1.66718 1.66762 1.67905 1.68767 1.69493 1.70203 1.70461 1.71398 1.71753 1.72837 1.73856 1.74340 1.74813 1.76144 1.76529 1.77553 1.77802 1.78126 1.78239 1.79201 1.79413 1.79729 1.80625 1.81400 1.81844 1.83059 1.83640 1.84890 1.85274 1.86081 1.86186 1.88057 1.88135 1.88246 1.89164 1.89900 1.90385 1.90612 1.91427 1.92695 1.93318 1.93869 1.93972 1.95328 1.95548 1.96176 1.97132 1.98477 1.99262 2.00031 2.00779 2.01594 2.02683 2.02985 2.03812 2.04457 2.04838 2.05540 2.06460 2.07500 2.08198 2.08504 2.09109 2.10498 2.11356 2.11938 2.12972 2.13654 2.14634 2.15900 2.16387 2.17386 2.17870 2.18493 2.19858 2.20472 2.21320 2.22679 2.22804 2.23668 2.23952 2.24560 2.24963 2.25388 2.25975 2.26457 2.27806 2.29866 2.31116 2.32429 2.32683 2.33391 2.33825 2.34996 2.35490 2.37069 2.37620 2.38278 2.39159 2.39702 2.40288 2.40875 2.41693 2.41818 2.42298 2.43561 2.44813 2.45998 2.48134 2.49384 2.50755 2.51231 2.53408 2.53966 2.54661 2.55650 2.55921 2.57425 2.60258 2.60754 2.62265 2.63965 2.64818 2.65641 2.67308 2.67864 2.68894 2.71031 2.71544 2.73164 2.74025 2.74940 2.75481 2.76305 2.77527 2.78110 2.79063 2.79390 2.80851 2.81048 2.81675 2.81951 2.82808 2.83175 2.84414 2.84822 2.85254 2.86430 2.87542 2.87983 2.88488 2.88567 2.89340 2.89662 2.90329 2.90955 2.91643 2.92472 2.92579 2.93047 2.93712 2.93904 2.94401 2.95168 2.96219 2.96327 2.96733 2.97044 2.98401 2.98645 2.99183 3.00509 3.00898 3.01349 3.02034 3.02465 3.03335 3.03809 3.04975 3.06096 3.06756 3.07220 3.07755 3.08472 3.09248 3.10567 3.11091 3.12068 3.12273 3.12718 3.13152 3.13862 3.14493 3.15564 3.16059 3.16706 3.17862 3.18415 3.19525 3.20426 3.20710 3.21042 3.21462 3.22885 3.23614 3.24149 3.24910 3.25307 3.25783 3.26702 3.27832 3.28136 3.28609 3.29340 3.29900 3.30653 3.30985 3.31332 3.32007 3.32397 3.32524 3.34289 3.34864 3.35719 3.35883 3.37166 3.38214 3.38605 3.38793 3.39827 3.40126 3.40888 3.41077 3.41474 3.42339 3.43108 3.44009 3.44298 3.44891 3.45133 3.45926 3.47239 3.47844 3.49789 3.50104 3.50493 3.51142 3.51179 3.52180 3.52669 3.53528 3.54241 3.54694 3.55279 3.56084 3.56622 3.57727 3.58980 3.59712 3.60156 3.60752 3.61708 3.62379 3.62961 3.63779 3.64283 3.64772 3.66724 3.67433 3.67629 3.68916 3.69798 3.71200 3.71702 3.72905 3.73196 3.73359 3.75072 3.76202 3.77310 3.78419 3.78806 3.79417 3.80050 3.80692 3.81511 3.82644 3.82874 3.84497 3.85292 3.85521 3.86722 3.88568 3.89951 3.90959 3.92163 3.93773 3.94179 3.96309 3.96767 3.97240 3.97925 3.99562 4.00440 4.00937 4.01811 4.03023 4.05259 4.08021 4.09649 4.10938 4.11654 4.12263 4.14071 4.14511 4.15522 4.16671 4.17802 4.18510 4.19230 4.20321 4.20447 4.21192 4.21763 4.23720 4.24029 4.24455 4.25347 4.27899 4.29613 4.30236 4.30663 4.31438 4.33031 4.33453 4.33618 4.34230 4.34868 4.35159 4.35520 4.36003 4.36906 4.37447 4.38093 4.39003 4.39503 4.40151 4.41473 4.41859 4.42748 4.43466 4.44028 4.44713 4.45903 4.47689 4.48136 4.48917 4.50099 4.50820 4.52103 4.52511 4.53433 4.53830 4.54674 4.55481 4.56236 4.57458 4.57995 4.58816 4.60780 4.61553 4.62979 4.63792 4.65191 4.65874 4.66349 4.67459 4.67987 4.68982 4.69589 4.70342 4.71082 4.71712 4.72707 4.72843 4.73891 4.73967 4.74446 4.75435 4.75801 4.76458 4.76828 4.77566 4.77639 4.78513 4.79520 4.79786 4.80532 4.80900 4.81583 4.82887 4.83724 4.84498 4.85121 4.85905 4.87458 4.87784 4.88546 4.89455 4.91457 4.92627 4.94941 4.95556 4.97066 4.97936 5.01617 5.01733 5.03771 5.04161 5.10006 5.12974 5.14155 5.16518 5.16731 5.17281 5.19879 5.20325 5.21064 5.23011 5.23163 5.27644 5.29375 5.29940 5.30706 5.31462 5.31781 5.33973 5.36197 5.37924 5.38658 5.39619 5.41786 5.50312 5.53897 5.56982 5.61704 5.62267 5.63332 5.66635 5.66769 5.69232 5.70617 5.75853 5.76604 5.76921 5.78114 5.80286 5.82262 5.84219 5.85660 5.90044 5.92619 5.93770 5.95404 5.95794 5.97644 5.99919 6.01640 6.03977 6.06655 6.22903 6.26237 6.30347 6.35263 6.41562 6.41784 6.43181 6.47413 6.48518 6.50637 6.53584 6.54284 6.55779 6.56516 6.58090 6.59847 6.60204 6.60656 6.61458 6.61572 6.62067 6.63006 6.63425 6.63535 6.64075 6.67787 6.68326 6.70344 6.70777 6.71398 6.73513 6.74084 6.75674 6.76482 6.79265 6.79767 6.80242 6.82769 6.84046 6.84499 6.85878 6.88894 6.89254 6.90402 6.93904 6.95734 6.98797 7.00930 7.01284 7.04391 7.05057 7.10556 7.10880 7.11299 7.13675 7.15297 7.17300 7.17611 7.18783 7.19495 7.20720 7.21577 7.24490 7.25575 7.27020 7.27548 7.28960 7.29264 7.31871 7.32971 7.33131 7.34211 7.34585 7.35678 7.37164 7.38155 7.38757 7.39063 7.40437 7.40765 7.41182 7.41365 7.42192 7.45261 7.45869 7.46199 7.46324 7.47055 7.49135 7.50241 7.51791 7.53381 7.55382 7.55867 7.57795 7.59514 7.60730 7.61457 7.62089 7.62447 7.64351 7.65604 7.66072 7.67952 7.69196 7.69903 7.70351 7.71451 7.72728 7.75055 7.75599 7.79073 7.79312 7.80985 7.84522 7.86731 7.87306 7.89935 7.91589 7.92203 7.94871 7.95656 7.96091 7.96609 7.97605 7.98064 7.98436 7.99752 8.00415 8.06351 8.10489 8.10989 8.14181 8.15672 8.16890 8.19449 8.26903 8.29620 8.30881 8.32380 8.32816 8.35758 8.37397 8.39927 8.41057 8.41138 8.45602 8.45732 8.48661 8.51896 8.54839 8.61691 8.77179 8.80112 8.97142 8.98177 9.08340 9.10169 9.16017 9.38459 9.39284 10.31713 10.39158 10.48181 10.59907 10.68310 10.85860 11.10504 11.18970 11.31240 11.51977 14.43611 14.43833 14.50644 14.54062 14.54614 14.68291 14.86200 14.91579 15.10253 15.19571 19.29945 19.31599 19.32981 19.33265 19.34490 19.35777 19.36012 19.36696 19.37102 19.38078 19.38788 19.39107 19.40701 19.41138 19.41489 19.45886 19.46199 19.46582 19.47924 19.51828 19.63569 19.69930 19.80761 19.85541 19.87377 24.00608 24.06485 24.30999 24.42180 24.44600 24.49124 24.67247 24.75022 24.94660 24.97699 24.98595 24.99615 25.10188 25.19279 25.36850 25.38278 25.40209 25.40895 25.78912 25.79500 36.16257 36.30351 50.26481 50.46191 66.99156 67.00519 67.05594 67.06313 67.07045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.582278 -0.545491 -0.458792 -0.471801 -0.532017 -0.479301 -0.751484 -0.509314 -0.874541 0.079182 -0.341319 -0.412078 -0.056174 0.734954 0.601931 -0.021076 0.159023 0.547439 -0.166668 -0.252651 1.827906 0.747785 0.441630 -0.185049 -0.313809 -0.393250 -0.197556 -0.338057 -0.267459 0.133323 0.174015 0.166260 0.166842 0.165647 0.168584 0.163136 0.452393 0.176529 0.167041 0.159057 0.174830 0.146617 0.146189 0.147041 0.153556 0.149255 -0.00000 -3.5677 0.6660 -0.6041 3.6793 -135.8235 -168.0266 -169.1803 4.8084 4.9416 -1.6692 21.8533 -10.3498 -11.5035 4.8084 4.9416 -1.6692 129.0037 22.2124 12.7187 -15.0928 54.1953 -6.2532 -18.1460 10.2911 -17.7072 -10.3045 -8261.1261 -3676.4753 -1777.3816 3.4363 237.5588 -46.4788 109.6515 8.1363 69.8892 -2334.4518 -1894.8547 -935.7069 47.1263 68.4770 16.8498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES07 APULGAR 2024-10-07T00:00:00.000 0 Single Point CONF253 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1532.0640509 RMSD=7.327e-09 Dipole=-1.3556026,-0.1848771,0.4727853 Quadrupole=14.0368532,-7.3647841,-6.6720691,-4.9659442,-7.3037626,-0.2917981 PG=C01 [X(C20H17F5N2O2)] 0 2.2853507 1.4536346532 1.7559949224 0 2.4039181682 -2.1803878291 -2.9650829907 0 1.4367423071 -3.0033904303 -1.2083584396 0 0.5961497551 -1.258299461 -2.1959059509 0 4.9384916092 1.5348339562 1.3580851205 0 -1.2501759946 -1.1344666564 1.2235990482 0 1.0641106051 2.1257677657 -1.3396091445 0 0.1239138736 -1.2200518803 0.9871741006 0 -0.2910622573 0.8631799264 0.0053100925 0 -3.1963239508 -2.1343919883 2.1256510424 0 -4.1694992727 -2.3198788226 0.9867953113 0 -4.1085402826 -3.3388790148 2.0966542893 0 -1.7327061484 -2.3332303072 1.877229979 0 0.5473244588 -0.1846842943 0.3542526645 0 2.0044409808 -0.1540207031 0.0446493744 0 2.6035940449 -0.9386729466 -0.9527888556 0 2.8235709945 0.6715919262 0.8010527508 0 -0.0252849278 1.9307212462 -0.8204877455 0 -1.1905675026 2.8921382015 -1.0440556007 0 3.9814007632 -0.8938730549 -1.1587125415 0 1.7640064146 -1.8381538603 -1.8236861178 0 -2.536447041 2.4596665052 -0.5142623531 0 4.1941701086 0.7157784532 0.5908165185 0 4.7855170597 -0.0634494441 -0.3845512374 0 -3.3387934223 1.5812738336 -1.2543771369 0 -2.9795370067 2.8777345997 0.7457690141 0 -4.5537247593 1.1280560536 -0.7446472025 0 -4.1965983198 2.4266157132 1.2570204004 0 -4.9851333591 1.5490034721 0.5138607879 0 -3.4339553388 -1.3602682517 2.8480874636 0 -3.7593721455 -2.594837064 0.0210241161 0 -5.0249315562 -1.6566326205 0.9433556799 0 -3.6629526242 -4.3033284046 1.8779417271 0 -4.9209987123 -3.3691263336 2.8132738333 0 -1.550698123 -3.1894028709 1.219838279 0 -1.1753567987 -2.471371414 2.8091312504 0 -1.2418622198 0.7657247192 0.3464861643 0 -1.2271280791 3.0574010081 -2.1241345583 0 -0.8783446261 3.8390763314 -0.5928788415 0 4.4343746325 -1.4992583789 -1.9318048005 0 5.8568112227 -0.0116183556 -0.5322996707 0 -3.0022120409 1.2457571143 -2.2302822001 0 -2.3654202514 3.5550765765 1.330628989 0 -5.1612698238 0.4446803826 -1.3277450239 0 -4.5267420456 2.759543135 2.2351115493 0 -5.929702682 1.1952682543 0.9123213884