Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization triflumizole_E CONF243 octanol EM64L-G16RevC.01 17-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2951015/Gau-5085.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951015/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF243/o #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 triflumizole_E CONF243 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7297 1.3346 1.3363 1.3439 1.3977 1.4155 1.396 1.3821 1.3698 1.2612 1.3892 1.2947 1.3745 1.5064 1.0998 1.0957 1.5125 1.0985 1.0991 1.3998 1.3925 1.5212 1.093 1.0936 1.388 1.4976 1.383 1.0819 1.3834 1.0809 1.3543 1.0748 1.0902 1.0921 1.0906 1.0776 1.3849 1.0815 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 112.6334 128.2554 125.2322 106.4765 123.0486 105.8697 117.2616 116.2252 126.4983 108.2021 111.9767 111.6985 108.8124 109.4756 106.6244 109.3906 110.1101 110.129 110.0305 110.2149 106.94 121.1845 119.8404 118.8156 113.8681 106.9541 109.4405 109.7892 110.253 106.2079 120.3999 119.4003 120.1937 120.9266 119.41 119.6584 119.5985 120.8329 119.5687 105.409 123.6932 130.8973 111.9938 111.3294 110.8139 107.7231 107.3457 107.4196 111.6685 121.902 126.4294 106.9655 106.6299 112.3521 106.7228 112.2973 111.4998 119.4507 119.7885 120.7608 119.3847 119.8072 120.8079 110.5762 121.8924 127.5314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -174.4818 -54.5642 64.949 177.8933 56.858 -60.8311 -176.194 2.4942 1.3289 -179.9829 177.8743 -2.3456 -0.0158 179.7642 -177.9925 1.907 -0.0208 179.8787 -177.6657 3.7983 -99.3183 85.3261 0.0477 -179.8462 -0.0583 -179.9729 61.8258 -60.0577 -176.2293 -119.6249 118.4916 2.32 60.9979 -177.54 -62.8918 -177.9184 -56.4564 58.1918 -60.2257 61.2363 175.8846 -175.7353 5.1557 -0.3332 -179.4421 175.664 -3.5169 0.1986 -178.9823 -63.9314 56.7434 176.2322 176.1946 -63.1307 56.3582 59.5181 -179.8071 -60.3183 0.3184 -179.6413 179.4202 -0.5395 -179.9321 -59.2938 60.4277 0.957 121.5954 -118.6831 -0.0495 179.9375 179.1294 -0.8836 179.6568 -0.166 -0.3829 179.7942 0.0455 179.954 -179.7125 0.1961 -179.7905 0.0316 0.2226 -179.9553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2130.0209081029 38 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= 604 RedAO= T EigKep= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.06D-07 NBFU= 602 Berny optimization. local minimum Step number 42 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00250 0.00401 0.00492 0.00576 0.00629 0.00948 0.01273 0.01657 0.01716 0.01947 0.02081 0.02229 0.02248 0.02277 0.02285 0.02325 0.02336 0.02408 0.02469 0.02569 0.02739 0.03602 0.03694 0.04705 0.04846 0.05438 0.05533 0.05568 0.05622 0.05648 0.06751 0.07427 0.08566 0.10708 0.11098 0.11333 0.12262 0.12886 0.13603 0.14156 0.14892 0.15791 0.15887 0.15994 0.16001 0.16015 0.16029 0.16031 0.16197 0.18320 0.20758 0.21711 0.22227 0.22657 0.23160 0.23596 0.24085 0.24471 0.24848 0.24882 0.25000 0.25028 0.25308 0.26295 0.28256 0.29147 0.30193 0.30379 0.31197 0.32198 0.32855 0.33632 0.33732 0.33951 0.34096 0.34420 0.34520 0.34587 0.34726 0.34830 0.35100 0.35796 0.35829 0.36029 0.36211 0.36337 0.37201 0.37377 0.40753 0.43327 0.43851 0.44067 0.44714 0.45545 0.47535 0.47721 0.47731 0.48560 0.48900 0.49592 0.51433 0.52339 0.54817 0.55564 0.58814 0.64985 0.86992 -6.13271736e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33042 2.55719 2.56459 2.56934 2.68126 2.71384 2.66238 2.63466 2.61047 2.40306 2.64088 2.46998 2.62494 2.86025 2.07458 2.06853 2.86921 2.07594 2.07779 2.66216 2.64920 2.89188 2.07056 2.07060 2.63224 2.84245 2.62532 2.04665 2.62467 2.04312 2.57187 2.03299 2.06565 2.07013 2.06710 2.03602 2.62723 2.04635 2.03903 1.96628 2.22217 2.20234 1.85857 2.14421 1.84812 2.05009 2.02171 2.21116 1.88276 1.94331 1.93884 1.91543 1.90306 1.88027 1.89621 1.90666 1.90433 1.93862 1.93088 1.88680 2.09340 2.11952 2.06680 1.97749 1.87381 1.89962 1.92099 1.92399 1.86386 2.10788 2.09002 2.08523 2.11334 2.07647 2.09335 2.08123 2.10080 2.10116 1.84300 2.13753 2.30203 1.94201 1.93707 1.93612 1.88387 1.88058 1.88174 1.94632 2.12201 2.21473 1.85527 1.85513 1.96389 1.85548 1.96423 1.96139 2.08123 2.09728 2.10467 2.08011 2.08741 2.11566 1.92873 2.12286 2.23159 3.08805 -1.09248 1.00323 -3.06226 1.10357 -0.95575 2.98098 -0.18146 -0.14240 2.97835 -3.12653 -0.01877 -0.00027 3.10749 3.13155 -0.02593 0.00506 3.13077 -3.05920 0.10579 -2.21538 1.01698 -0.00754 -3.13221 0.00738 -3.13022 1.35292 -0.76714 -2.82289 -1.81173 2.35139 0.29564 1.09693 -3.06153 -1.05013 -3.08862 -0.96390 1.04750 -0.99312 1.13160 -3.14018 -3.07809 0.07467 -0.02454 3.12821 3.06809 -0.06705 0.01592 -3.11921 -1.09482 1.00338 3.09497 3.09027 -1.09472 0.99687 1.03874 3.13693 -1.05466 0.01721 -3.12695 -3.13552 0.00351 3.07612 -1.11142 0.98270 -0.05446 2.04119 -2.14788 -0.00011 3.14013 3.13496 -0.00798 3.13827 -0.00082 -0.00076 -3.13984 -0.00430 3.13299 -3.10754 0.02975 3.13642 -0.00770 -0.00382 3.13525 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 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0.00014 0.00012 0.00030 0.00025 0.00023 0.00017 0.00012 0.00010 0.00056 0.00063 0.00138 0.00145 0.00162 0.00149 0.00180 0.00080 0.00067 0.00099 0.00034 0.00019 0.00053 0.00039 0.00007 0.00001 -0.00000 -0.00007 -0.00026 0.00032 0.00006 0.00064 -0.00052 -0.00045 -0.00037 -0.00030 0.00003 0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00005 0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00055 -0.00052 -0.00050 0.00022 0.00022 0.00021 0.00026 0.00027 0.00015 0.00016 -0.00004 -0.00012 0.00005 -0.00002 0.00005 0.00011 -0.00005 0.00002 0.00012 0.00012 -0.00025 -0.00009 0.00002 -0.00005 0.00001 0.00002 -0.00020 -0.00022 -0.00026 -0.00019 -0.00021 -0.00025 0.00007 0.00006 0.00008 0.00003 0.00003 0.00004 0.00008 0.00008 0.00009 0.00001 0.00001 -0.00014 -0.00014 -0.00001 -0.00002 0.00014 0.00014 0.00019 0.00018 0.00019 0.00021 0.00020 0.00021 0.00017 0.00016 0.00017 0.00005 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00005 -0.00004 -0.00003 -0.00004 -0.00002 0.00001 0.00006 0.00004 0.00009 -0.00004 -0.00005 0.00005 0.00004 -0.00001 -0.00006 -0.00002 -0.00007 3.33045 2.55720 2.56459 2.56937 2.68127 2.71386 2.66238 2.63467 2.61046 2.40308 2.64091 2.46998 2.62494 2.86025 2.07458 2.06851 2.86921 2.07594 2.07779 2.66217 2.64920 2.89189 2.07056 2.07060 2.63225 2.84244 2.62532 2.04665 2.62466 2.04311 2.57186 2.03300 2.06565 2.07012 2.06710 2.03602 2.62722 2.04634 2.03903 1.96631 2.22218 2.20233 1.85856 2.14423 1.84811 2.05008 2.02170 2.21119 1.88272 1.94333 1.93882 1.91547 1.90305 1.88029 1.89617 1.90664 1.90434 1.93866 1.93088 1.88682 2.09340 2.11953 2.06678 1.97745 1.87380 1.89962 1.92101 1.92400 1.86388 2.10789 2.09004 2.08520 2.11335 2.07648 2.09334 2.08123 2.10078 2.10117 1.84301 2.13752 2.30204 1.94200 1.93706 1.93614 1.88387 1.88058 1.88175 1.94634 2.12200 2.21472 1.85526 1.85510 1.96387 1.85551 1.96424 1.96141 2.08123 2.09728 2.10468 2.08012 2.08741 2.11566 1.92873 2.12285 2.23159 3.08750 -1.09300 1.00273 -3.06204 1.10378 -0.95554 2.98124 -0.18119 -0.14225 2.97850 -3.12657 -0.01889 -0.00022 3.10747 3.13160 -0.02582 0.00502 3.13079 -3.05908 0.10590 -2.21563 1.01689 -0.00752 -3.13226 0.00739 -3.13020 1.35273 -0.76736 -2.82315 -1.81193 2.35117 0.29538 1.09699 -3.06147 -1.05006 -3.08859 -0.96387 1.04755 -0.99304 1.13168 -3.14009 -3.07808 0.07467 -0.02469 3.12807 3.06807 -0.06707 0.01607 -3.11907 -1.09462 1.00356 3.09516 3.09048 -1.09452 0.99708 1.03891 3.13709 -1.05449 0.01725 -3.12694 -3.13547 0.00353 3.07613 -1.11143 0.98275 -0.05445 2.04118 -2.14783 -0.00015 3.14010 3.13492 -0.00800 3.13827 -0.00076 -0.00072 -3.13975 -0.00434 3.13294 -3.10750 0.02978 3.13641 -0.00775 -0.00384 3.13518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001383 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.665735e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7624 1.3532 1.3571 1.3596 1.4189 1.4361 1.4089 1.3942 1.3814 1.2716 1.3975 1.3071 1.3891 1.5136 1.0978 1.0946 1.5183 1.0985 1.0995 1.4088 1.4019 1.5303 1.0957 1.0957 1.3929 1.5042 1.3893 1.083 1.3889 1.0812 1.361 1.0758 1.0931 1.0955 1.0939 1.0774 1.3903 1.0829 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 112.6595 127.3207 126.1847 106.4882 122.8539 105.8896 117.4615 115.8357 126.6904 107.8744 111.3432 111.0875 109.7458 109.0373 107.7317 108.6451 109.2437 109.1101 111.0749 110.631 108.1057 119.9431 121.4396 118.4188 113.3018 107.3611 108.8404 110.0646 110.2363 106.7913 120.7728 119.7495 119.4746 121.0854 118.9731 119.9404 119.2456 120.3669 120.3873 105.5961 122.4717 131.8964 111.2692 110.986 110.9315 107.9376 107.7491 107.816 111.516 121.5819 126.8949 106.2993 106.2912 112.5225 106.3113 112.542 112.3792 119.2457 120.1655 120.5888 119.1817 119.5998 121.2183 110.5082 121.631 127.8604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 176.9324 -62.5943 57.4809 -175.4546 63.2296 -54.7602 170.7975 -10.3967 -8.1591 170.6467 -179.137 -1.0754 -0.0153 178.0463 179.4247 -1.4855 0.29 179.3798 -175.2793 6.0611 -126.9321 58.2687 -0.4322 -179.4626 0.4226 -179.3486 77.5168 -43.954 -161.7398 -103.8046 134.7246 16.9387 62.8492 -175.413 -60.1683 -176.9651 -55.2273 60.0175 -56.9017 64.8361 -179.9191 -176.3613 4.2781 -1.4062 179.2333 175.7885 -3.8417 0.9124 -178.7177 -62.7285 57.4893 177.3287 177.0595 -62.7227 57.1166 59.5153 179.7331 -60.4276 0.9858 -179.161 -179.6519 0.2013 176.2488 -63.6796 56.3045 -3.1202 116.9514 -123.0644 -0.0064 179.9162 179.6202 -0.4572 179.8095 -0.0467 -0.0436 -179.8999 -0.2461 179.5072 -178.049 1.7043 179.7034 -0.441 -0.2189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0393902615 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.158681 0.000000 6.059579 2.146580 0.000000 6.028389 2.148022 2.150696 0.000000 7.375576 6.471226 5.802628 4.637093 0.000000 8.055340 5.746527 4.251298 3.932703 2.883448 0.000000 5.895999 4.180405 2.862663 2.949601 3.372658 2.269902 0.000000 9.920419 7.229900 5.371767 5.598107 4.847904 2.205048 4.033534 0.000000 6.713622 4.807062 3.636002 3.078748 2.353348 1.396028 1.261193 3.539755 0.000000 6.653665 5.108488 4.524864 3.239784 1.397696 2.465120 2.473862 4.646417 1.506417 0.000000 7.838479 7.187238 6.850236 5.363308 1.415487 4.171369 4.645143 6.058896 3.646796 2.340915 0.000000 4.509242 3.642818 2.953287 2.951914 3.855628 3.584701 1.389233 5.422007 2.330575 2.916259 4.912352 0.000000 8.876979 8.636328 8.165706 6.815368 2.390120 5.014161 5.726266 6.608222 4.731808 3.661638 1.512453 6.062699 0.000000 3.984727 2.354633 2.355272 2.350391 4.838662 4.506396 2.429663 6.280990 3.288142 3.671814 5.713317 1.399798 7.016575 0.000000 3.983857 4.757872 4.262136 4.250400 4.037725 4.391917 2.407137 6.211842 3.168749 3.507584 4.991200 1.392528 5.923355 2.403668 0.000000 2.693255 2.703507 3.438979 3.416015 5.759998 5.826774 3.693796 7.637521 4.542877 4.701171 6.458210 2.419123 7.729312 1.387956 2.773441 0.000000 9.194259 6.745373 5.387116 4.746169 2.975016 1.382053 3.587267 2.243133 2.499638 2.930021 3.982735 4.820921 4.631065 5.686269 5.564798 6.986884 0.000000 8.528121 9.053324 8.518303 7.423996 2.943805 5.479992 5.857201 7.041214 5.090174 4.252776 2.542314 6.051149 1.521173 7.144424 5.580465 7.728213 5.361699 0.000000 8.635555 6.154332 4.304429 4.612862 4.169475 1.369769 2.764053 1.294723 2.455904 3.772981 5.495768 4.147748 6.219011 5.034996 4.962503 6.375577 2.204583 6.545136 0.000000 5.190756 1.334614 1.336333 1.343937 5.316020 4.455202 2.858893 6.009417 3.503905 3.971530 6.177030 2.502109 7.576563 1.497621 3.774828 2.502016 5.522303 7.957668 4.886761 0.000000 2.700202 4.943039 4.944506 4.922022 5.104160 5.735797 3.676971 7.576907 4.455219 4.573399 5.828578 2.414802 6.751160 2.778277 1.382973 2.407111 6.885573 6.308780 6.314862 4.275841 0.000000 1.729655 4.086895 4.603263 4.576199 5.865454 6.333641 4.166723 8.193642 5.005334 5.072384 6.503068 2.779594 7.604219 2.395188 2.390389 1.383391 7.497010 7.350250 6.911025 3.770118 1.384902 0.000000 10.232189 7.549129 5.942470 5.660838 4.253183 2.176890 4.408937 1.374453 3.543957 4.240417 5.262288 5.754173 5.730591 6.615904 6.519933 7.964218 1.354298 6.381415 2.130413 6.338859 7.881244 8.510248 0.000000 7.290683 5.067207 4.620420 3.009947 2.076945 2.736978 3.152334 4.749095 2.132468 1.099819 2.596790 3.662158 3.990852 4.121254 4.456114 5.179543 2.862982 4.893116 4.048083 4.051365 5.449629 5.752157 4.165580 0.000000 5.673622 4.615113 4.423258 3.037097 2.070372 3.377909 2.622272 5.581890 2.137844 1.095669 2.669787 2.496066 4.055655 3.062355 2.960870 3.870190 4.005984 4.479285 4.582507 3.604718 3.791196 4.172498 5.292948 1.760570 0.000000 8.422592 7.188737 6.930139 5.251197 2.068723 4.318172 5.043529 6.108825 3.942965 2.589811 1.098523 5.405237 2.152310 6.037848 5.714015 6.846940 3.899944 3.484392 5.667791 6.253250 6.562967 7.077847 5.165605 2.357384 3.025983 0.000000 7.094687 6.930190 6.882596 5.315633 2.069400 4.832066 4.818170 6.868307 4.022584 2.620665 1.099103 4.768796 2.155078 5.434009 4.709916 5.966784 4.864259 2.804063 6.157445 6.037157 5.316349 5.908406 6.183910 2.953778 2.475402 1.765892 0.000000 9.384652 9.240504 8.956867 7.439132 3.310620 5.973275 6.653211 7.571391 5.652532 4.439104 2.108606 6.896413 1.092981 7.738948 6.749638 8.361736 5.507867 2.152757 7.216876 8.269815 7.454835 8.226578 6.609952 4.609755 4.716608 2.416305 2.450998 0.000000 9.689510 9.046463 8.369384 7.106724 2.664016 4.795944 5.921747 6.093267 4.826997 3.955443 2.141168 6.485800 1.093637 7.494763 6.468891 8.348158 4.163390 2.159116 5.908759 7.925633 7.438888 8.316284 5.103921 4.174297 4.590272 2.466058 3.056106 1.748696 0.000000 4.836398 5.726951 4.979466 4.977724 3.739391 4.216473 2.629026 5.921969 3.180845 3.567924 4.760246 2.142256 5.457180 3.384686 1.081899 3.855273 5.314448 4.927492 4.749093 4.642008 2.136324 3.370696 6.210697 4.626642 3.254264 5.605162 4.609772 6.355856 5.941185 0.000000 2.822998 2.362439 3.693272 3.666813 6.631745 6.630858 4.577271 8.390030 5.387871 5.491626 7.243094 3.403539 8.576045 2.152323 3.854205 1.080865 7.752345 8.661764 7.156874 2.719931 3.381012 2.134891 8.714698 5.814380 4.648363 7.527268 6.708849 9.143164 9.207227 4.936023 0.000000 9.288668 6.988553 5.914475 4.889411 2.533393 2.170988 4.080424 3.295932 2.850105 2.693530 3.223339 5.137540 3.866458 5.951323 5.809499 7.173356 1.074759 4.828517 3.236618 5.826487 7.053898 7.647457 2.212495 2.436918 3.775711 2.971344 4.175380 4.635803 3.386316 5.577757 7.916525 0.000000 8.249258 8.718599 7.977586 7.128484 2.702633 4.848070 5.198708 6.311153 4.522846 3.985928 2.857425 5.486460 2.178194 6.700283 4.983464 7.358783 4.875926 1.090162 5.782155 7.548795 5.836189 6.974910 5.807426 4.775059 4.295860 3.856180 3.231161 3.072723 2.519775 4.202173 8.351670 4.546815 0.000000 7.828192 8.859157 8.539028 7.403660 3.302395 5.984080 5.971914 7.729178 5.352030 4.417244 2.794179 5.911307 2.171404 6.912803 5.288807 7.311586 6.042391 1.092051 7.086771 7.851524 5.799331 6.806384 7.151986 5.113686 4.371664 3.791206 2.610565 2.526599 3.074246 4.724088 8.217129 5.519155 1.762343 0.000000 9.471244 10.140929 9.561012 8.492409 3.946495 6.337784 6.856394 7.706110 6.078201 5.295189 3.481373 7.091410 2.163880 8.215035 6.564922 8.784975 6.099732 1.090602 7.329213 9.034721 7.263346 8.350310 7.000930 5.888296 5.565735 4.300299 3.779381 2.475466 2.507535 5.839969 9.726748 5.555117 1.756927 1.759283 0.000000 8.170394 5.825651 3.832824 4.614434 4.756907 2.144174 2.546871 2.120009 2.754044 4.232546 6.139533 3.822437 6.915191 4.666459 4.622200 5.955978 3.233051 7.082636 1.077569 4.585968 5.917591 6.477235 3.182805 4.633333 4.849775 6.408492 6.671699 7.936676 6.713028 4.473321 6.729849 4.221301 6.249654 7.518514 7.897215 0.000000 2.855600 5.997954 5.997593 5.972851 5.586909 6.474947 4.542124 8.276704 5.244561 5.287157 6.215081 3.390952 6.948400 3.859780 2.137387 3.389436 7.575923 6.288711 7.046194 5.357331 1.081515 2.149356 8.564845 6.228400 4.524795 7.055909 5.649773 7.617193 7.689302 2.455667 4.275202 7.710785 5.827866 5.679523 7.151000 6.655408 0.000000 11.277404 8.495676 6.920971 6.568142 4.990470 3.231619 5.480355 2.149112 4.569607 5.110053 5.829321 6.815394 6.132439 7.658194 7.562643 9.006495 2.185625 6.871502 3.154758 7.323296 8.921892 9.560179 1.078520 4.924708 6.189812 5.625335 6.824475 6.928985 5.358957 7.217982 9.738163 2.715319 6.370946 7.729729 7.374087 4.169765 9.583738 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2909883 0.1550387 0.1168804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.182894 0.000000 6.068127 2.168823 0.000000 6.124229 2.170720 2.174135 0.000000 7.071940 6.978314 6.187704 5.430462 0.000000 8.121499 6.026972 4.581332 4.193826 3.043095 0.000000 5.950124 4.196936 2.942357 2.891407 3.295209 2.292244 0.000000 10.033501 7.281734 5.493714 5.531406 5.072034 2.222860 4.091519 0.000000 6.766193 5.152182 4.020330 3.462738 2.371160 1.408871 1.271644 3.575871 0.000000 6.702350 5.817013 5.158880 4.117332 1.418863 2.476780 2.491590 4.668341 1.513579 0.000000 7.368572 7.863403 7.362346 6.368083 1.436102 4.368550 4.572477 6.348161 3.685307 2.376042 0.000000 4.554701 3.676462 3.020733 2.962006 3.656826 3.611916 1.397495 5.487911 2.344832 2.937116 4.680005 0.000000 8.005854 9.077519 8.444373 7.693417 2.400394 5.296834 5.569966 7.078621 4.759428 3.692049 1.518319 5.652843 0.000000 4.020247 2.377608 2.381055 2.380842 4.937859 4.637957 2.429593 6.334820 3.462001 4.025276 5.840954 1.408755 6.904415 0.000000 4.021602 4.790808 4.317768 4.285472 3.382853 4.326703 2.441735 6.306075 3.028567 3.164893 4.181766 1.401894 4.894627 2.414473 0.000000 2.724350 2.708962 3.429641 3.470389 5.758686 5.940374 3.706489 7.701803 4.679372 4.987376 6.448262 2.435729 7.420398 1.392923 2.788997 0.000000 9.236280 7.310234 5.942238 5.356286 3.153816 1.394203 3.611264 2.259727 2.512067 2.933226 4.251026 4.841087 5.049222 5.923614 5.365688 7.183025 0.000000 7.237473 8.959713 8.305462 7.874184 2.958444 5.733950 5.541237 7.536344 5.034227 4.235797 2.546646 5.394858 1.530317 6.642989 4.353457 6.987731 5.772434 0.000000 8.748212 6.081189 4.306545 4.399081 4.363626 1.381402 2.815418 1.307059 2.488222 3.796588 5.725527 4.209324 6.568064 5.034722 5.102821 6.398901 2.223807 6.885843 0.000000 5.221915 1.353209 1.357124 1.359637 5.760920 4.706002 2.855802 6.046881 3.833217 4.626588 6.754960 2.519925 7.941195 1.504162 3.796187 2.502910 6.014716 7.857734 4.808705 0.000000 2.731176 4.968644 4.973682 4.978476 4.494846 5.698018 3.711941 7.674430 4.366713 4.323456 4.994641 2.430330 5.596097 2.790137 1.389262 2.421483 6.727816 4.857823 6.449099 4.294273 0.000000 1.762382 4.097661 4.602451 4.635422 5.560739 6.369200 4.187928 8.273174 5.027787 5.096267 6.070976 2.792331 6.836946 2.399936 2.397943 1.388917 7.513580 6.200647 6.989219 3.776537 1.390268 0.000000 10.303825 7.954585 6.369440 6.030726 4.464375 2.194619 4.453035 1.389060 3.570042 4.250381 5.568886 5.797567 6.242642 6.794288 6.435255 8.120726 1.360976 6.919661 2.152220 6.683005 7.819581 8.554230 0.000000 7.554281 6.236668 5.662082 4.322976 2.086195 2.651674 3.253071 4.629556 2.149160 1.097820 2.679413 3.837073 4.083785 4.752980 4.214904 5.753153 2.737527 4.933619 3.958592 5.106863 5.319236 5.982153 4.028151 0.000000 5.801016 5.268711 4.992570 3.796486 2.080614 3.368082 2.647809 5.575733 2.137742 1.094616 2.634753 2.564143 4.004463 3.450039 2.703511 4.213177 3.991790 4.377845 4.579016 4.212577 3.630297 4.274657 5.279479 1.770697 0.000000 8.192232 8.267291 7.807459 6.592295 2.075839 4.519687 5.090517 6.367049 4.043702 2.657967 1.098540 5.350958 2.170627 6.435962 5.059764 7.122694 4.146816 3.499626 5.890652 7.177369 5.909613 6.879501 5.431943 2.490049 3.026854 0.000000 6.558282 7.454234 7.238014 6.147844 2.074904 4.917186 4.650322 7.034102 3.968900 2.590781 1.099519 4.447453 2.165795 5.450927 3.841924 5.862566 5.027134 2.785728 6.263216 6.466149 4.408102 5.396401 6.378859 2.987483 2.366887 1.779459 0.000000 8.494717 9.825660 9.350751 8.452159 3.330529 6.250642 6.524620 8.031293 5.695692 4.484630 2.121006 6.523257 1.095696 7.698676 5.727300 8.116181 5.918521 2.166321 7.556097 8.750892 6.275741 7.469719 7.114431 4.729932 4.676384 2.437322 2.494439 0.000000 8.874992 9.578973 8.732560 8.065766 2.637800 5.123227 5.796149 6.645219 4.877225 3.988617 2.140182 6.114671 1.095716 7.437681 5.485218 8.095652 4.647916 2.168512 6.319168 8.368176 6.344938 7.605103 5.706932 4.270434 4.551029 2.490747 3.061715 1.759204 0.000000 4.877002 5.761242 5.046011 5.000911 2.688553 4.057194 2.667667 6.026222 2.901532 2.909487 3.518187 2.146910 4.015360 3.394753 1.083042 3.872003 4.911058 3.403049 4.939433 4.663578 2.145914 3.381744 6.004048 4.004993 2.735394 4.483319 3.376753 4.921975 4.533733 0.000000 2.860072 2.344978 3.650244 3.716764 6.765809 6.778092 4.579020 8.435446 5.571815 5.902137 7.422926 3.416175 8.443478 2.152167 3.870153 1.081170 8.041873 8.035801 7.139479 2.705942 3.399651 2.148773 8.928001 6.576490 5.098098 8.041143 6.792757 9.102428 9.135908 4.953164 0.000000 9.270777 7.782823 6.623342 5.808448 2.642453 2.170651 4.070551 3.316766 2.834017 2.671702 3.471776 5.115021 4.254392 6.256668 5.438060 7.416253 1.075815 5.186481 3.251031 6.508424 6.738139 7.609601 2.228255 2.321266 3.746522 3.215510 4.337620 5.029742 3.832321 4.888916 8.311653 0.000000 6.959653 8.398671 7.554510 7.353013 2.685464 5.075989 4.810589 6.801743 4.415831 3.925018 2.840498 4.745871 2.179525 6.056983 3.744125 6.496710 5.255837 1.093093 6.113324 7.245745 4.412659 5.785870 6.328568 4.758477 4.164888 3.851945 3.174415 3.081154 2.519705 2.698150 7.570272 4.849001 0.000000 6.418543 8.627920 8.217444 7.726264 3.337871 6.184596 5.627081 8.142029 5.269487 4.388267 2.797209 5.214571 2.177772 6.324413 4.042000 6.469790 6.387561 1.095463 7.359405 7.635665 4.261652 5.554772 7.606744 5.138418 4.252352 3.794645 2.586881 2.534535 3.082802 3.266117 7.476996 5.824309 1.769879 0.000000 7.994489 9.984798 9.275884 8.938215 3.954022 6.618039 6.521137 8.274794 6.024239 5.284193 3.491948 6.391806 2.175879 7.644244 5.299304 7.941630 6.559459 1.093861 7.712654 8.881958 5.713590 7.075160 7.620304 5.943015 5.469318 4.326829 3.779269 2.497507 2.520809 4.327361 8.988348 5.957278 1.766465 1.769132 0.000000 8.315897 5.382729 3.438813 3.963022 4.930704 2.151289 2.607806 2.135441 2.786216 4.256579 6.328256 3.902765 7.196427 4.525434 4.934787 5.881517 3.250473 7.342135 1.077416 4.161393 6.198287 6.584844 3.205923 4.562040 4.847116 6.602627 6.732535 8.208566 7.051249 4.950921 6.542957 4.230921 6.501978 7.713035 8.189851 0.000000 2.875174 6.022065 6.026567 6.034387 4.776193 6.398086 4.586525 8.389801 5.102145 4.887652 5.062770 3.409814 5.404693 3.873003 2.148162 3.402389 7.310297 4.455939 7.217941 5.377123 1.082880 2.153528 8.437087 5.894945 4.231413 6.054604 4.436823 5.993387 6.217300 2.473966 4.293306 7.215923 4.123549 3.729833 5.182684 7.040887 0.000000 11.338359 8.992016 7.411689 7.033144 5.204536 3.250766 5.523184 2.160054 4.595421 5.119411 6.165598 6.855199 6.718401 7.865038 7.439061 9.186598 2.195238 7.501768 3.175391 7.736573 8.821357 9.595834 1.079007 4.783316 6.175566 5.908892 7.057274 7.516806 6.052055 6.944061 9.995816 2.742206 6.976795 8.269169 8.113538 4.192502 9.393580 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658622 0.1693097 0.1114019 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.9741332430 38 38 38 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 -0.0390636748 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2113.4344806930 38 38 38 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 -0.0392485308 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.7420648207 38 38 38 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 -0.0392122137 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.2235180371 38 38 38 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 -0.0391921990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.9826918056 38 38 38 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 -0.0394151639 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.8133086634 38 38 38 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 -0.0390701084 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.5360688072 38 38 38 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 -0.0390828183 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.5135726388 38 38 38 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 -0.0391871547 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.7507481528 38 38 38 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 -0.0392775110 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2107.9509382527 38 38 38 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 -0.0392623561 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2107.1204644844 38 38 38 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 -0.0392685010 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2107.0694639539 38 38 38 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 -0.0392669411 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2106.9239768690 38 38 38 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 -0.0392932739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2106.7918931021 38 38 38 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 -0.0393489392 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.4931248271 38 38 38 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 -0.0405526693 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2106.4000684820 38 38 38 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 -0.0397012075 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2106.6836224813 38 38 38 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 -0.0393963259 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2117.1382567794 38 38 38 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 -0.0402478978 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.5050496899 38 38 38 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 -0.0395826047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2114.7414119633 38 38 38 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 -0.0404380497 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.6013564299 38 38 38 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 -0.0398427135 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.6116241701 38 38 38 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 -0.0395915276 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2105.8071825420 38 38 38 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 -0.0396850077 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.5478399310 38 38 38 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 -0.0401389739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.8189486389 38 38 38 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 -0.0397335396 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.3036714876 38 38 38 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 -0.0399368690 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.8592166884 38 38 38 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 -0.0397493953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.2091995188 38 38 38 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 -0.0397398760 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2100.3309915817 38 38 38 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 -0.0390844206 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2117.5848553082 38 38 38 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 -0.0407584975 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2111.7263903272 38 38 38 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 -0.0399554426 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2108.1538505690 38 38 38 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 -0.0397489479 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.8791631323 38 38 38 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 -0.0400026979 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.4830120082 38 38 38 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 -0.0399597307 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.3140831637 38 38 38 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 -0.0399137678 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.1414192747 38 38 38 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 -0.0399007768 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.0355188768 38 38 38 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 -0.0399020808 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.2555358566 38 38 38 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 -0.0399112854 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.1570342381 38 38 38 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 -0.0399122746 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.2641972593 38 38 38 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 -0.0399132730 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.1500157919 38 38 38 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 -0.0399100950 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.99D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69883549741 -1579.89443207451 -0.195596577109 -1580.17501038025 -0.280578305740 -1580.19855915408 -0.023548773822 -1580.21020243971 -0.011643285635 -1580.21072410561 -0.000521665894 -1580.21078869904 -0.000064593436 -1580.21079575468 -0.000007055636 -1580.21079608305 -0.000000328374 -1580.21079616103 -0.000000077981 -1580.21079616571 -0.000000004674 -1580.21079616624 -0.000000000532 -1580.21079616624 -0.000000000005 -1580.21079616637 -0.000000000123 -1580.21079616651 -0.000000000144 -1580.21079617 15 1.575509997733e+03 -7.976188215177e+03 2.690488559163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. 1.37152005e-01 2.57460854e+00 1.35011419e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013972546 0.005881241 0.001586981 -0.011716098 -0.006845161 0.008405207 0.005088955 -0.012667927 -0.010141533 0.012652446 0.000813908 0.010883527 0.004867818 0.002465645 -0.006825368 -0.001738564 0.001840619 0.001848909 -0.003112280 -0.005027005 -0.006000090 0.008704170 -0.009450700 -0.008841127 0.000282401 0.003367457 0.004580128 -0.008314294 -0.006829147 0.004157384 0.001780286 0.006791103 0.009061580 -0.000135269 0.001357159 0.000094827 0.002550707 0.001071135 0.001386962 -0.001640132 0.000615775 -0.000778461 0.001439294 0.003274006 -0.003604229 -0.004110153 -0.002567783 0.003090993 0.005898860 0.004225594 0.008505685 -0.000578697 0.002311403 -0.002635366 -0.012447546 -0.003503841 -0.009288874 -0.005444499 0.012417478 -0.005046530 0.000428329 0.004545778 -0.002601077 0.006941442 -0.003128382 -0.000652713 0.012158889 0.000155369 0.004643515 0.001851286 -0.000321258 -0.000017328 0.000022925 0.000527867 -0.001201374 0.000418297 -0.002052102 -0.000109237 -0.001837567 -0.000116392 -0.001133558 0.000239480 0.001315085 0.001653994 0.000779862 -0.001598406 -0.000871536 0.001456273 -0.000034636 -0.000040637 0.000474356 -0.001289704 0.000620176 -0.001618644 0.000896248 -0.000264009 -0.000357399 -0.002037220 -0.001163065 -0.002216089 0.000601160 0.000882903 0.001689713 0.001727708 -0.000445440 -0.000233125 0.000427538 0.000574920 -0.000871229 0.000962544 -0.000277133 0.000618344 -0.000122157 -0.000039008 0.013972546 0.004896908 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21490141699 -1580.21502736326 -0.000125946263 -1580.21502752782 -0.000000164566 -1580.21502861816 -0.000001090333 -1580.21502865308 -0.000000034926 -1580.21502867562 -0.000000022538 -1580.21502867593 -0.000000000309 -1580.21502867600 -0.000000000071 -1580.21502867622 -0.000000000220 -1580.21502867607 0.000000000153 -1580.21502867612 -0.000000000054 -1580.21502868 11 1.574854433167e+03 -7.939978826442e+03 2.672801623208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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) PT350605.300S Fri Dec 17 20:56:40 2021 3.14370385e-01 3.10653375e+00 1.48458900e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2150287 1.117E-9 5.783E-6 -1.0656136,-3.2292549,4.2948685,11.906065,11.1837348,-2.1659037 C01 [X(C15H15Cl1F3N3O1)] 0.4489471 2.8891161 1.8452208 -0.000006180 0.000000342 -0.000002233 0.000001166 -0.000004798 -0.000006055 0.000000860 -0.000002608 -0.000014360 0.000000343 -0.000007444 0.000001682 0.000006523 -0.000001844 -0.000001054 0.000000660 0.000009943 -0.000017969 -0.000004064 -0.000009913 -0.000011560 0.000006103 0.000003235 0.000000621 0.000009694 0.000002040 0.000008533 -0.000001309 -0.000011115 0.000009491 -0.000008662 0.000006207 0.000006994 0.000005229 0.000010514 0.000004450 0.000004258 0.000001807 0.000006896 -0.000003788 -0.000010206 -0.000006404 -0.000005323 -0.000001968 -0.000006351 -0.000004241 0.000000929 -0.000006644 -0.000001170 -0.000011667 0.000004514 -0.000005208 0.000003094 0.000003219 0.000003729 0.000008190 0.000010823 0.000005214 0.000011625 -0.000010352 -0.000005269 -0.000002747 0.000001808 0.000010768 -0.000005279 -0.000003722 0.000001568 0.000005986 -0.000003349 -0.000002124 0.000001702 -0.000001354 0.000002751 -0.000001110 -0.000000404 -0.000002708 -0.000005065 0.000004146 -0.000003285 -0.000000972 0.000003978 -0.000005576 -0.000001613 0.000008472 -0.000003772 0.000001446 0.000008549 -0.000002224 0.000000644 0.000000020 0.000002155 -0.000005235 -0.000007841 0.000000968 0.000003994 0.000002187 -0.000000809 0.000003051 0.000006017 -0.000001685 -0.000000126 0.000006075 -0.000003392 0.000001439 0.000007441 0.000005312 0.000004639 -0.000005617 0.000000128 -0.000001601 -0.000000576 0.000003361 0.000004485 -0.000000071 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization triflumizole_E CONF243 octanol EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF243 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF243/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7624 1.3532 1.3571 1.3596 1.4189 1.4361 1.4089 1.3942 1.3814 1.2716 1.3975 1.3071 1.3891 1.5136 1.0978 1.0946 1.5183 1.0985 1.0995 1.4088 1.4019 1.5303 1.0957 1.0957 1.3929 1.5042 1.3893 1.083 1.3889 1.0812 1.361 1.0758 1.0931 1.0955 1.0939 1.0774 1.3903 1.0829 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 112.6595 127.3207 126.1847 106.4882 122.8539 105.8896 117.4615 115.8357 126.6904 107.8744 111.3432 111.0875 109.7458 109.0373 107.7317 108.6451 109.2437 109.1101 111.0749 110.631 108.1057 119.9431 121.4396 118.4188 113.3018 107.3611 108.8404 110.0646 110.2363 106.7913 120.7728 119.7495 119.4746 121.0854 118.9731 119.9404 119.2456 120.3669 120.3873 105.5961 122.4717 131.8964 111.2692 110.986 110.9315 107.9376 107.7491 107.816 111.516 121.5819 126.8949 106.2993 106.2912 112.5225 106.3113 112.542 112.3792 119.2457 120.1655 120.5888 119.1817 119.5998 121.2183 110.5082 121.631 127.8604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 176.9324 -62.5943 57.4809 -175.4546 63.2296 -54.7602 170.7975 -10.3967 -8.1591 170.6467 -179.137 -1.0754 -0.0153 178.0463 179.4247 -1.4855 0.29 179.3798 -175.2793 6.0611 -126.9321 58.2687 -0.4322 -179.4626 0.4226 -179.3486 77.5168 -43.954 -161.7398 -103.8046 134.7246 16.9387 62.8492 -175.413 -60.1683 -176.9651 -55.2273 60.0175 -56.9017 64.8361 -179.9191 -176.3613 4.2781 -1.4062 179.2333 175.7885 -3.8417 0.9124 -178.7177 -62.7285 57.4893 177.3287 177.0595 -62.7227 57.1166 59.5153 179.7331 -60.4276 0.9858 -179.161 -179.6519 0.2013 176.2488 -63.6796 56.3045 -3.1202 116.9514 -123.0644 -0.0064 179.9162 179.6202 -0.4572 179.8095 -0.0467 -0.0436 -179.8999 -0.2461 179.5072 -178.049 1.7043 179.7034 -0.441 -0.2189 179.6368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00146 0.00222 0.00330 0.00355 0.00427 0.00492 0.00608 0.00777 0.00912 0.01243 0.01458 0.01616 0.01788 0.02012 0.02037 0.02285 0.02551 0.02618 0.02680 0.02745 0.02816 0.03166 0.03484 0.03782 0.04493 0.04519 0.04821 0.04990 0.05400 0.05895 0.05994 0.06201 0.07130 0.07339 0.09751 0.10300 0.10470 0.10585 0.10767 0.11335 0.11465 0.11540 0.12033 0.12123 0.12240 0.12593 0.13024 0.13877 0.14036 0.15567 0.15569 0.17301 0.18379 0.18486 0.19338 0.19647 0.20030 0.20736 0.21006 0.21850 0.22713 0.23153 0.23318 0.23604 0.23715 0.23813 0.24775 0.25732 0.26926 0.28391 0.28750 0.30252 0.31227 0.31311 0.31497 0.31508 0.32181 0.32382 0.32573 0.32886 0.33085 0.33208 0.33499 0.34117 0.34279 0.35004 0.35869 0.35997 0.36142 0.36435 0.36995 0.37471 0.37918 0.38900 0.39053 0.39360 0.39598 0.42170 0.43733 0.44935 0.46267 0.46632 0.47640 0.48443 0.50511 0.51140 0.58036 0.76288 Angle between quadratic step and forces= 74.74 degrees. 1 2 0.00053696 0.00000021 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33042 2.55719 2.56459 2.56934 2.68126 2.71384 2.66238 2.63466 2.61047 2.40306 2.64088 2.46998 2.62494 2.86025 2.07458 2.06853 2.86921 2.07594 2.07779 2.66216 2.64920 2.89188 2.07056 2.07060 2.63224 2.84245 2.62532 2.04665 2.62467 2.04312 2.57187 2.03299 2.06565 2.07013 2.06710 2.03602 2.62723 2.04635 2.03903 1.96628 2.22217 2.20234 1.85857 2.14421 1.84812 2.05009 2.02171 2.21116 1.88276 1.94331 1.93884 1.91543 1.90306 1.88027 1.89621 1.90666 1.90433 1.93862 1.93088 1.88680 2.09340 2.11952 2.06680 1.97749 1.87381 1.89962 1.92099 1.92399 1.86386 2.10788 2.09002 2.08523 2.11334 2.07647 2.09335 2.08123 2.10080 2.10116 1.84300 2.13753 2.30203 1.94201 1.93707 1.93612 1.88387 1.88058 1.88174 1.94632 2.12201 2.21473 1.85527 1.85513 1.96389 1.85548 1.96423 1.96139 2.08123 2.09728 2.10467 2.08011 2.08741 2.11566 1.92873 2.12286 2.23159 3.08805 -1.09248 1.00323 -3.06226 1.10357 -0.95575 2.98098 -0.18146 -0.14240 2.97835 -3.12653 -0.01877 -0.00027 3.10749 3.13155 -0.02593 0.00506 3.13077 -3.05920 0.10579 -2.21538 1.01698 -0.00754 -3.13221 0.00738 -3.13022 1.35292 -0.76714 -2.82289 -1.81173 2.35139 0.29564 1.09693 -3.06153 -1.05013 -3.08862 -0.96390 1.04750 -0.99312 1.13160 -3.14018 -3.07809 0.07467 -0.02454 3.12821 3.06809 -0.06705 0.01592 -3.11921 -1.09482 1.00338 3.09497 3.09027 -1.09472 0.99687 1.03874 3.13693 -1.05466 0.01721 -3.12695 -3.13552 0.00351 3.07612 -1.11142 0.98270 -0.05446 2.04119 -2.14788 -0.00011 3.14013 3.13496 -0.00798 3.13827 -0.00082 -0.00076 -3.13984 -0.00430 3.13299 -3.10754 0.02975 3.13642 -0.00770 -0.00382 3.13525 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00080 -0.00078 -0.00079 -0.00008 -0.00008 -0.00008 0.00042 0.00047 0.00006 0.00011 -0.00022 -0.00035 0.00009 -0.00004 0.00023 0.00031 -0.00007 0.00001 0.00015 0.00009 -0.00014 -0.00001 0.00003 -0.00006 0.00003 0.00002 -0.00026 -0.00026 -0.00029 -0.00021 -0.00020 -0.00023 -0.00002 -0.00004 -0.00003 -0.00004 -0.00007 -0.00005 -0.00002 -0.00005 -0.00003 0.00005 -0.00001 -0.00008 -0.00014 -0.00002 -0.00003 0.00011 0.00011 0.00006 0.00006 0.00006 0.00010 0.00009 0.00009 0.00007 0.00006 0.00006 -0.00001 -0.00002 0.00004 0.00004 -0.00008 -0.00011 -0.00007 -0.00014 -0.00017 -0.00013 -0.00005 -0.00002 -0.00005 -0.00001 0.00006 0.00008 0.00007 0.00008 -0.00007 -0.00007 0.00007 0.00007 -0.00003 -0.00004 -0.00006 -0.00008 0.00003 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00000 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00080 -0.00078 -0.00079 -0.00008 -0.00008 -0.00008 0.00042 0.00047 0.00006 0.00011 -0.00022 -0.00035 0.00009 -0.00004 0.00023 0.00031 -0.00007 0.00001 0.00015 0.00009 -0.00014 -0.00001 0.00003 -0.00006 0.00003 0.00002 -0.00026 -0.00026 -0.00029 -0.00021 -0.00020 -0.00023 -0.00002 -0.00004 -0.00003 -0.00004 -0.00007 -0.00005 -0.00002 -0.00005 -0.00003 0.00005 -0.00001 -0.00008 -0.00014 -0.00002 -0.00003 0.00011 0.00011 0.00006 0.00006 0.00006 0.00010 0.00009 0.00009 0.00007 0.00006 0.00006 -0.00001 -0.00002 0.00004 0.00004 -0.00008 -0.00011 -0.00007 -0.00014 -0.00017 -0.00013 -0.00005 -0.00002 -0.00005 -0.00001 0.00006 0.00008 0.00007 0.00008 -0.00007 -0.00007 0.00007 0.00007 -0.00003 -0.00004 -0.00006 -0.00008 3.33045 2.55721 2.56461 2.56935 2.68129 2.71386 2.66238 2.63467 2.61045 2.40308 2.64090 2.46999 2.62494 2.86025 2.07457 2.06851 2.86922 2.07594 2.07779 2.66218 2.64919 2.89190 2.07056 2.07060 2.63225 2.84243 2.62532 2.04665 2.62467 2.04311 2.57187 2.03300 2.06564 2.07012 2.06710 2.03602 2.62721 2.04634 2.03903 1.96628 2.22219 2.20233 1.85856 2.14422 1.84812 2.05008 2.02171 2.21119 1.88274 1.94329 1.93883 1.91546 1.90306 1.88028 1.89621 1.90663 1.90434 1.93864 1.93087 1.88681 2.09340 2.11953 2.06678 1.97747 1.87379 1.89963 1.92099 1.92400 1.86388 2.10789 2.09004 2.08521 2.11335 2.07648 2.09334 2.08123 2.10078 2.10117 1.84301 2.13753 2.30202 1.94201 1.93706 1.93613 1.88387 1.88058 1.88175 1.94633 2.12201 2.21472 1.85526 1.85510 1.96389 1.85550 1.96421 1.96143 2.08123 2.09727 2.10468 2.08012 2.08741 2.11566 1.92873 2.12286 2.23159 3.08725 -1.09325 1.00245 -3.06234 1.10349 -0.95582 2.98140 -0.18098 -0.14235 2.97845 -3.12675 -0.01912 -0.00018 3.10746 3.13178 -0.02561 0.00499 3.13078 -3.05905 0.10588 -2.21553 1.01697 -0.00751 -3.13227 0.00740 -3.13020 1.35266 -0.76740 -2.82318 -1.81194 2.35118 0.29540 1.09691 -3.06158 -1.05016 -3.08867 -0.96397 1.04745 -0.99314 1.13156 -3.14021 -3.07803 0.07466 -0.02462 3.12807 3.06807 -0.06708 0.01604 -3.11911 -1.09476 1.00343 3.09503 3.09037 -1.09463 0.99697 1.03880 3.13699 -1.05460 0.01719 -3.12697 -3.13547 0.00355 3.07604 -1.11153 0.98263 -0.05460 2.04102 -2.14800 -0.00017 3.14011 3.13492 -0.00799 3.13833 -0.00074 -0.00069 -3.13976 -0.00437 3.13292 -3.10747 0.02982 3.13639 -0.00774 -0.00388 3.13517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002731 0.000537 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.088855e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.1500157919 38 38 38 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 -0.0399100950 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.182894 0.000000 6.068127 2.168823 0.000000 6.124229 2.170720 2.174135 0.000000 7.071940 6.978314 6.187704 5.430462 0.000000 8.121499 6.026972 4.581332 4.193826 3.043095 0.000000 5.950124 4.196936 2.942357 2.891407 3.295209 2.292244 0.000000 10.033501 7.281734 5.493714 5.531406 5.072034 2.222860 4.091519 0.000000 6.766193 5.152182 4.020330 3.462738 2.371160 1.408871 1.271644 3.575871 0.000000 6.702350 5.817013 5.158880 4.117332 1.418863 2.476780 2.491590 4.668341 1.513579 0.000000 7.368572 7.863403 7.362346 6.368083 1.436102 4.368550 4.572477 6.348161 3.685307 2.376042 0.000000 4.554701 3.676462 3.020733 2.962006 3.656826 3.611916 1.397495 5.487911 2.344832 2.937116 4.680005 0.000000 8.005854 9.077519 8.444373 7.693417 2.400394 5.296834 5.569966 7.078621 4.759428 3.692049 1.518319 5.652843 0.000000 4.020247 2.377608 2.381055 2.380842 4.937859 4.637957 2.429593 6.334820 3.462001 4.025276 5.840954 1.408755 6.904415 0.000000 4.021602 4.790808 4.317768 4.285472 3.382853 4.326703 2.441735 6.306075 3.028567 3.164893 4.181766 1.401894 4.894627 2.414473 0.000000 2.724350 2.708962 3.429641 3.470389 5.758686 5.940374 3.706489 7.701803 4.679372 4.987376 6.448262 2.435729 7.420398 1.392923 2.788997 0.000000 9.236280 7.310234 5.942238 5.356286 3.153816 1.394203 3.611264 2.259727 2.512067 2.933226 4.251026 4.841087 5.049222 5.923614 5.365688 7.183025 0.000000 7.237473 8.959713 8.305462 7.874184 2.958444 5.733950 5.541237 7.536344 5.034227 4.235797 2.546646 5.394858 1.530317 6.642989 4.353457 6.987731 5.772434 0.000000 8.748212 6.081189 4.306545 4.399081 4.363626 1.381402 2.815418 1.307059 2.488222 3.796588 5.725527 4.209324 6.568064 5.034722 5.102821 6.398901 2.223807 6.885843 0.000000 5.221915 1.353209 1.357124 1.359637 5.760920 4.706002 2.855802 6.046881 3.833217 4.626588 6.754960 2.519925 7.941195 1.504162 3.796187 2.502910 6.014716 7.857734 4.808705 0.000000 2.731176 4.968644 4.973682 4.978476 4.494846 5.698018 3.711941 7.674430 4.366713 4.323456 4.994641 2.430330 5.596097 2.790137 1.389262 2.421483 6.727816 4.857823 6.449099 4.294273 0.000000 1.762382 4.097661 4.602451 4.635422 5.560739 6.369200 4.187928 8.273174 5.027787 5.096267 6.070976 2.792331 6.836946 2.399936 2.397943 1.388917 7.513580 6.200647 6.989219 3.776537 1.390268 0.000000 10.303825 7.954585 6.369440 6.030726 4.464375 2.194619 4.453035 1.389060 3.570042 4.250381 5.568886 5.797567 6.242642 6.794288 6.435255 8.120726 1.360976 6.919661 2.152220 6.683005 7.819581 8.554230 0.000000 7.554281 6.236668 5.662082 4.322976 2.086195 2.651674 3.253071 4.629556 2.149160 1.097820 2.679413 3.837073 4.083785 4.752980 4.214904 5.753153 2.737527 4.933619 3.958592 5.106863 5.319236 5.982153 4.028151 0.000000 5.801016 5.268711 4.992570 3.796486 2.080614 3.368082 2.647809 5.575733 2.137742 1.094616 2.634753 2.564143 4.004463 3.450039 2.703511 4.213177 3.991790 4.377845 4.579016 4.212577 3.630297 4.274657 5.279479 1.770697 0.000000 8.192232 8.267291 7.807459 6.592295 2.075839 4.519687 5.090517 6.367049 4.043702 2.657967 1.098540 5.350958 2.170627 6.435962 5.059764 7.122694 4.146816 3.499626 5.890652 7.177369 5.909613 6.879501 5.431943 2.490049 3.026854 0.000000 6.558282 7.454234 7.238014 6.147844 2.074904 4.917186 4.650322 7.034102 3.968900 2.590781 1.099519 4.447453 2.165795 5.450927 3.841924 5.862566 5.027134 2.785728 6.263216 6.466149 4.408102 5.396401 6.378859 2.987483 2.366887 1.779459 0.000000 8.494717 9.825660 9.350751 8.452159 3.330529 6.250642 6.524620 8.031293 5.695692 4.484630 2.121006 6.523257 1.095696 7.698676 5.727300 8.116181 5.918521 2.166321 7.556097 8.750892 6.275741 7.469719 7.114431 4.729932 4.676384 2.437322 2.494439 0.000000 8.874992 9.578973 8.732560 8.065766 2.637800 5.123227 5.796149 6.645219 4.877225 3.988617 2.140182 6.114671 1.095716 7.437681 5.485218 8.095652 4.647916 2.168512 6.319168 8.368176 6.344938 7.605103 5.706932 4.270434 4.551029 2.490747 3.061715 1.759204 0.000000 4.877002 5.761242 5.046011 5.000911 2.688553 4.057194 2.667667 6.026222 2.901532 2.909487 3.518187 2.146910 4.015360 3.394753 1.083042 3.872003 4.911058 3.403049 4.939433 4.663578 2.145914 3.381744 6.004048 4.004993 2.735394 4.483319 3.376753 4.921975 4.533733 0.000000 2.860072 2.344978 3.650244 3.716764 6.765809 6.778092 4.579020 8.435446 5.571815 5.902137 7.422926 3.416175 8.443478 2.152167 3.870153 1.081170 8.041873 8.035801 7.139479 2.705942 3.399651 2.148773 8.928001 6.576490 5.098098 8.041143 6.792757 9.102428 9.135908 4.953164 0.000000 9.270777 7.782823 6.623342 5.808448 2.642453 2.170651 4.070551 3.316766 2.834017 2.671702 3.471776 5.115021 4.254392 6.256668 5.438060 7.416253 1.075815 5.186481 3.251031 6.508424 6.738139 7.609601 2.228255 2.321266 3.746522 3.215510 4.337620 5.029742 3.832321 4.888916 8.311653 0.000000 6.959653 8.398671 7.554510 7.353013 2.685464 5.075989 4.810589 6.801743 4.415831 3.925018 2.840498 4.745871 2.179525 6.056983 3.744125 6.496710 5.255837 1.093093 6.113324 7.245745 4.412659 5.785870 6.328568 4.758477 4.164888 3.851945 3.174415 3.081154 2.519705 2.698150 7.570272 4.849001 0.000000 6.418543 8.627920 8.217444 7.726264 3.337871 6.184596 5.627081 8.142029 5.269487 4.388267 2.797209 5.214571 2.177772 6.324413 4.042000 6.469790 6.387561 1.095463 7.359405 7.635665 4.261652 5.554772 7.606744 5.138418 4.252352 3.794645 2.586881 2.534535 3.082802 3.266117 7.476996 5.824309 1.769879 0.000000 7.994489 9.984798 9.275884 8.938215 3.954022 6.618039 6.521137 8.274794 6.024239 5.284193 3.491948 6.391806 2.175879 7.644244 5.299304 7.941630 6.559459 1.093861 7.712654 8.881958 5.713590 7.075160 7.620304 5.943015 5.469318 4.326829 3.779269 2.497507 2.520809 4.327361 8.988348 5.957278 1.766465 1.769132 0.000000 8.315897 5.382729 3.438813 3.963022 4.930704 2.151289 2.607806 2.135441 2.786216 4.256579 6.328256 3.902765 7.196427 4.525434 4.934787 5.881517 3.250473 7.342135 1.077416 4.161393 6.198287 6.584844 3.205923 4.562040 4.847116 6.602627 6.732535 8.208566 7.051249 4.950921 6.542957 4.230921 6.501978 7.713035 8.189851 0.000000 2.875174 6.022065 6.026567 6.034387 4.776193 6.398086 4.586525 8.389801 5.102145 4.887652 5.062770 3.409814 5.404693 3.873003 2.148162 3.402389 7.310297 4.455939 7.217941 5.377123 1.082880 2.153528 8.437087 5.894945 4.231413 6.054604 4.436823 5.993387 6.217300 2.473966 4.293306 7.215923 4.123549 3.729833 5.182684 7.040887 0.000000 11.338359 8.992016 7.411689 7.033144 5.204536 3.250766 5.523184 2.160054 4.595421 5.119411 6.165598 6.855199 6.718401 7.865038 7.439061 9.186598 2.195238 7.501768 3.175391 7.736573 8.821357 9.595834 1.079007 4.783316 6.175566 5.908892 7.057274 7.516806 6.052055 6.944061 9.995816 2.742206 6.976795 8.269169 8.113538 4.192502 9.393580 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658622 0.1693097 0.1114019 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= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.99D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21502867612 -1580.21502868 1 1.574854433515e+03 -7.939978825603e+03 2.672801622020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.22D+02 9.13D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.58D+01 9.98D-01. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.40D-01 7.06D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.37D-03 4.57D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 6.15D-06 2.03D-04. 102 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.34D-08 1.12D-05. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.10D-11 4.05D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 2.99D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 722 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.645 -41.096 297.314 -0.081 2.880 202.763 414.150 -36.101 327.645 -3.434 4.373 233.957 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT87097.800S Fri Dec 17 22:27:40 2021 3.14370375e-01 3.10653391e+00 1.48458892e+00 3.95645342e+02 -4.10961781e+01 2.97313718e+02 -8.14273947e-02 2.87999689e+00 2.02762654e+02 -6.8528 -3.9780 0.0014 0.0017 0.0023 7.2176 15.1735 21.8458 34.7778 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2890 21.3452 34.6371 37.2027 48.9002 49.5692 58.4582 80.4474 104.3814 122.8082 133.4666 154.4721 160.1012 174.4585 205.4210 240.6429 261.2890 283.8739 307.9829 315.5781 330.7299 346.7795 360.4310 384.6786 431.7831 472.6190 477.8417 483.8961 531.2044 546.8514 594.4270 613.9742 616.6747 656.8714 659.9650 676.1465 689.7133 737.2620 747.5564 763.4126 780.7229 799.5307 847.4575 852.8358 862.0766 882.4492 892.5438 904.5296 914.3189 932.9621 961.7333 984.5455 993.0948 1029.2802 1056.1068 1057.4795 1063.2223 1081.6904 1088.0181 1104.6053 1121.4362 1124.3431 1125.9601 1148.2957 1171.6783 1173.0615 1240.0567 1244.1724 1268.7213 1275.3131 1280.0038 1303.7791 1312.0485 1321.3745 1323.5000 1333.3301 1372.8321 1391.2473 1406.5294 1422.3376 1438.8377 1447.7269 1465.1873 1482.7445 1492.7991 1502.3866 1507.8113 1514.6954 1526.9826 1560.8552 1599.2535 1632.5374 1720.2651 2977.8112 3008.8155 3011.4120 3018.3418 3027.5424 3054.8032 3058.3192 3080.1841 3092.2950 3195.9720 3208.1514 3218.9323 3245.1344 3272.7089 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0.4540495 0.5867078 0.4256097 0.2286101 -0.0429229 0.3471603 0.7595014 -0.1565682 0.1030735 -0.3896864 0.3456109 0.5079437 0.05586 0.0656328 0.1328406 0.9283542 0.3139714 0.2030307 0.4590146 0.6524016 1.4607205 -0.4458548 -0.1126301 -0.7679166 0.4834134 0.0848487 -0.145577 0.0712384 0.1294788 0.1455323 -0.0785574 -0.0032028 -0.0721878 0.0378496 -0.0080612 -0.0183868 0.0204776 0.1404928 -0.1910351 0.133954 -0.0089038 -0.0754717 -0.4540437 0.0693508 0.1105106 -0.0127097 -0.2017106 -0.3800559 0.0718962 -0.0343157 0.3929106 -0.1769205 -0.0576504 -0.160424 0.0311381 -0.1487851 -0.2981079 -0.0441329 0.0208236 0.3059664 -0.0151396 -0.0451764 -0.0581298 0.005617 -0.0665095 0.8647044 -0.4767056 -0.1754191 -0.1301258 -0.0644307 0.0235654 0.1264932 -0.0808493 -0.1890048 0.0784102 -0.0017401 -0.0516607 0.0030581 0.0691507 0.0448694 -0.0377815 0.0542385 0.0401424 0.5461449 -0.4559132 -0.2689952 -0.80602 0.6695929 0.3051691 -0.6760276 0.4494038 0.2673616 2.1008189 -0.0119832 0.0342862 0.3132702 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0.0544475 -0.020707 0.0234379 -0.0129469 0.1436727 0.0116489 0.0208508 0.0196692 0.1703846 0.1434836 0.0039463 -0.0069664 -0.0187532 0.1486192 -0.0830537 -0.0164622 -0.0687975 0.1785706 0.0613814 0.0069586 -0.0521859 -0.0252914 -0.0252289 -0.1425424 -0.0730274 -0.1146432 -0.0780449 -0.1680251 0.0831116 0.0556672 0.0625869 0.0804144 -0.001939 0.1090812 -0.0150797 0.0092649 0.0301044 -0.0963864 0.0308923 -0.0788568 -0.131774 0.1291662 0.0176198 0.1214351 0.0191946 0.0834117 0.0060429 -0.0091192 -0.0196899 0.1595769 -0.0303914 -0.0024448 -0.033059 0.1628231 0.1187878 0.0294009 0.0031058 0.0357013 0.0031487 0.0236343 0.0251128 0.022585 0.1673498 -0.0341122 0.0037153 -0.0346988 0.028584 0.1486497 -0.04326 -0.0177619 -0.0451937 0.1727807 392.3197482|-44.1573764|298.3647956|-7.3495141|15.0568168|205.0371703 -0.000006182 0.000000341 -0.000002232 0.000001164 -0.000004797 -0.000006054 0.000000859 -0.000002605 -0.000014357 0.000000345 -0.000007444 0.000001686 0.000006524 -0.000001843 -0.000001056 0.000000657 0.000009945 -0.000017968 -0.000004064 -0.000009915 -0.000011560 0.000006108 0.000003233 0.000000621 0.000009690 0.000002046 0.000008533 -0.000001310 -0.000011122 0.000009489 -0.000008662 0.000006209 0.000006997 0.000005241 0.000010523 0.000004450 0.000004259 0.000001806 0.000006897 -0.000003791 -0.000010209 -0.000006405 -0.000005328 -0.000001963 -0.000006352 -0.000004246 0.000000937 -0.000006645 -0.000001169 -0.000011666 0.000004516 -0.000005208 0.000003095 0.000003218 0.000003725 0.000008189 0.000010821 0.000005215 0.000011614 -0.000010360 -0.000005274 -0.000002752 0.000001809 0.000010778 -0.000005280 -0.000003724 0.000001573 0.000005984 -0.000003351 -0.000002124 0.000001702 -0.000001354 0.000002750 -0.000001110 -0.000000404 -0.000002708 -0.000005066 0.000004145 -0.000003284 -0.000000972 0.000003978 -0.000005576 -0.000001613 0.000008473 -0.000003771 0.000001446 0.000008549 -0.000002225 0.000000643 0.000000021 0.000002154 -0.000005237 -0.000007840 0.000000969 0.000003996 0.000002188 -0.000000809 0.000003051 0.000006016 -0.000001686 -0.000000126 0.000006076 -0.000003392 0.000001439 0.000007441 0.000005311 0.000004639 -0.000005617 0.000000128 -0.000001604 -0.000000575 0.000003360 0.000004485 -0.000000071 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF24 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF243 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 627 A 604 A 604 965 627 89 89 2112.1500157919 38 38 38 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 -0.0399100950 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.182894 0.000000 6.068127 2.168823 0.000000 6.124229 2.170720 2.174135 0.000000 7.071940 6.978314 6.187704 5.430462 0.000000 8.121499 6.026972 4.581332 4.193826 3.043095 0.000000 5.950124 4.196936 2.942357 2.891407 3.295209 2.292244 0.000000 10.033501 7.281734 5.493714 5.531406 5.072034 2.222860 4.091519 0.000000 6.766193 5.152182 4.020330 3.462738 2.371160 1.408871 1.271644 3.575871 0.000000 6.702350 5.817013 5.158880 4.117332 1.418863 2.476780 2.491590 4.668341 1.513579 0.000000 7.368572 7.863403 7.362346 6.368083 1.436102 4.368550 4.572477 6.348161 3.685307 2.376042 0.000000 4.554701 3.676462 3.020733 2.962006 3.656826 3.611916 1.397495 5.487911 2.344832 2.937116 4.680005 0.000000 8.005854 9.077519 8.444373 7.693417 2.400394 5.296834 5.569966 7.078621 4.759428 3.692049 1.518319 5.652843 0.000000 4.020247 2.377608 2.381055 2.380842 4.937859 4.637957 2.429593 6.334820 3.462001 4.025276 5.840954 1.408755 6.904415 0.000000 4.021602 4.790808 4.317768 4.285472 3.382853 4.326703 2.441735 6.306075 3.028567 3.164893 4.181766 1.401894 4.894627 2.414473 0.000000 2.724350 2.708962 3.429641 3.470389 5.758686 5.940374 3.706489 7.701803 4.679372 4.987376 6.448262 2.435729 7.420398 1.392923 2.788997 0.000000 9.236280 7.310234 5.942238 5.356286 3.153816 1.394203 3.611264 2.259727 2.512067 2.933226 4.251026 4.841087 5.049222 5.923614 5.365688 7.183025 0.000000 7.237473 8.959713 8.305462 7.874184 2.958444 5.733950 5.541237 7.536344 5.034227 4.235797 2.546646 5.394858 1.530317 6.642989 4.353457 6.987731 5.772434 0.000000 8.748212 6.081189 4.306545 4.399081 4.363626 1.381402 2.815418 1.307059 2.488222 3.796588 5.725527 4.209324 6.568064 5.034722 5.102821 6.398901 2.223807 6.885843 0.000000 5.221915 1.353209 1.357124 1.359637 5.760920 4.706002 2.855802 6.046881 3.833217 4.626588 6.754960 2.519925 7.941195 1.504162 3.796187 2.502910 6.014716 7.857734 4.808705 0.000000 2.731176 4.968644 4.973682 4.978476 4.494846 5.698018 3.711941 7.674430 4.366713 4.323456 4.994641 2.430330 5.596097 2.790137 1.389262 2.421483 6.727816 4.857823 6.449099 4.294273 0.000000 1.762382 4.097661 4.602451 4.635422 5.560739 6.369200 4.187928 8.273174 5.027787 5.096267 6.070976 2.792331 6.836946 2.399936 2.397943 1.388917 7.513580 6.200647 6.989219 3.776537 1.390268 0.000000 10.303825 7.954585 6.369440 6.030726 4.464375 2.194619 4.453035 1.389060 3.570042 4.250381 5.568886 5.797567 6.242642 6.794288 6.435255 8.120726 1.360976 6.919661 2.152220 6.683005 7.819581 8.554230 0.000000 7.554281 6.236668 5.662082 4.322976 2.086195 2.651674 3.253071 4.629556 2.149160 1.097820 2.679413 3.837073 4.083785 4.752980 4.214904 5.753153 2.737527 4.933619 3.958592 5.106863 5.319236 5.982153 4.028151 0.000000 5.801016 5.268711 4.992570 3.796486 2.080614 3.368082 2.647809 5.575733 2.137742 1.094616 2.634753 2.564143 4.004463 3.450039 2.703511 4.213177 3.991790 4.377845 4.579016 4.212577 3.630297 4.274657 5.279479 1.770697 0.000000 8.192232 8.267291 7.807459 6.592295 2.075839 4.519687 5.090517 6.367049 4.043702 2.657967 1.098540 5.350958 2.170627 6.435962 5.059764 7.122694 4.146816 3.499626 5.890652 7.177369 5.909613 6.879501 5.431943 2.490049 3.026854 0.000000 6.558282 7.454234 7.238014 6.147844 2.074904 4.917186 4.650322 7.034102 3.968900 2.590781 1.099519 4.447453 2.165795 5.450927 3.841924 5.862566 5.027134 2.785728 6.263216 6.466149 4.408102 5.396401 6.378859 2.987483 2.366887 1.779459 0.000000 8.494717 9.825660 9.350751 8.452159 3.330529 6.250642 6.524620 8.031293 5.695692 4.484630 2.121006 6.523257 1.095696 7.698676 5.727300 8.116181 5.918521 2.166321 7.556097 8.750892 6.275741 7.469719 7.114431 4.729932 4.676384 2.437322 2.494439 0.000000 8.874992 9.578973 8.732560 8.065766 2.637800 5.123227 5.796149 6.645219 4.877225 3.988617 2.140182 6.114671 1.095716 7.437681 5.485218 8.095652 4.647916 2.168512 6.319168 8.368176 6.344938 7.605103 5.706932 4.270434 4.551029 2.490747 3.061715 1.759204 0.000000 4.877002 5.761242 5.046011 5.000911 2.688553 4.057194 2.667667 6.026222 2.901532 2.909487 3.518187 2.146910 4.015360 3.394753 1.083042 3.872003 4.911058 3.403049 4.939433 4.663578 2.145914 3.381744 6.004048 4.004993 2.735394 4.483319 3.376753 4.921975 4.533733 0.000000 2.860072 2.344978 3.650244 3.716764 6.765809 6.778092 4.579020 8.435446 5.571815 5.902137 7.422926 3.416175 8.443478 2.152167 3.870153 1.081170 8.041873 8.035801 7.139479 2.705942 3.399651 2.148773 8.928001 6.576490 5.098098 8.041143 6.792757 9.102428 9.135908 4.953164 0.000000 9.270777 7.782823 6.623342 5.808448 2.642453 2.170651 4.070551 3.316766 2.834017 2.671702 3.471776 5.115021 4.254392 6.256668 5.438060 7.416253 1.075815 5.186481 3.251031 6.508424 6.738139 7.609601 2.228255 2.321266 3.746522 3.215510 4.337620 5.029742 3.832321 4.888916 8.311653 0.000000 6.959653 8.398671 7.554510 7.353013 2.685464 5.075989 4.810589 6.801743 4.415831 3.925018 2.840498 4.745871 2.179525 6.056983 3.744125 6.496710 5.255837 1.093093 6.113324 7.245745 4.412659 5.785870 6.328568 4.758477 4.164888 3.851945 3.174415 3.081154 2.519705 2.698150 7.570272 4.849001 0.000000 6.418543 8.627920 8.217444 7.726264 3.337871 6.184596 5.627081 8.142029 5.269487 4.388267 2.797209 5.214571 2.177772 6.324413 4.042000 6.469790 6.387561 1.095463 7.359405 7.635665 4.261652 5.554772 7.606744 5.138418 4.252352 3.794645 2.586881 2.534535 3.082802 3.266117 7.476996 5.824309 1.769879 0.000000 7.994489 9.984798 9.275884 8.938215 3.954022 6.618039 6.521137 8.274794 6.024239 5.284193 3.491948 6.391806 2.175879 7.644244 5.299304 7.941630 6.559459 1.093861 7.712654 8.881958 5.713590 7.075160 7.620304 5.943015 5.469318 4.326829 3.779269 2.497507 2.520809 4.327361 8.988348 5.957278 1.766465 1.769132 0.000000 8.315897 5.382729 3.438813 3.963022 4.930704 2.151289 2.607806 2.135441 2.786216 4.256579 6.328256 3.902765 7.196427 4.525434 4.934787 5.881517 3.250473 7.342135 1.077416 4.161393 6.198287 6.584844 3.205923 4.562040 4.847116 6.602627 6.732535 8.208566 7.051249 4.950921 6.542957 4.230921 6.501978 7.713035 8.189851 0.000000 2.875174 6.022065 6.026567 6.034387 4.776193 6.398086 4.586525 8.389801 5.102145 4.887652 5.062770 3.409814 5.404693 3.873003 2.148162 3.402389 7.310297 4.455939 7.217941 5.377123 1.082880 2.153528 8.437087 5.894945 4.231413 6.054604 4.436823 5.993387 6.217300 2.473966 4.293306 7.215923 4.123549 3.729833 5.182684 7.040887 0.000000 11.338359 8.992016 7.411689 7.033144 5.204536 3.250766 5.523184 2.160054 4.595421 5.119411 6.165598 6.855199 6.718401 7.865038 7.439061 9.186598 2.195238 7.501768 3.175391 7.736573 8.821357 9.595834 1.079007 4.783316 6.175566 5.908892 7.057274 7.516806 6.052055 6.944061 9.995816 2.742206 6.976795 8.269169 8.113538 4.192502 9.393580 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658622 0.1693097 0.1114019 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= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.99D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21502867624 -1580.21502867609 0.000000000149 -1580.21502868 2 1.574854433299e+03 -7.939978825206e+03 2.672801621839e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. PT1452.400S Fri Dec 17 22:29:19 2021 GINC-BELVIS27 PAULAPLA 17-Dec-2021 0 Wavefunction triflumizole_E CONF243 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2150287 RMSD=9.957e-10 Dipole=0.4489471,2.8891162,1.8452208 Quadrupole=-1.0656136,-3.2292548,4.2948684,11.9060647,11.1837348,-2.1659036 PG=C01[X(C15H15Cl1F3N3O1)] 0 -4.6734304857 2.1509202785 0.0344330379 0 -3.0510810134 -2.7486998045 0.5078257081 0 -1.503001791 -2.9183116747 -1.0016357899 0 -0.9622096178 -2.6069843641 1.0810267777 0 2.3616683714 1.6554442201 0.5580948032 0 2.7060374355 -1.2128439368 -0.3983358967 0 0.469458864 -0.7669918275 -0.6292328389 0 3.9718128384 -2.7302951352 -1.4163048894 0 1.5528370914 -0.4970865738 -0.020528473 0 1.7352837969 0.5035753148 1.1003246807 0 2.5214902905 2.7051922211 1.5249847526 0 -0.7174035536 -0.0614274574 -0.4135261159 0 3.092914434 3.9259822349 0.8261013703 0 -1.8988397151 -0.7558428309 -0.0870512802 0 -0.7924724362 1.3233406041 -0.6186803351 0 -3.1070749647 -0.0779979698 0.0576115707 0 4.0203968183 -0.9675430992 -0.0032541273 0 2.1682461496 4.4939774808 -0.2528987506 0 2.75020953 -2.2931996085 -1.2580758275 0 -1.8558108749 -2.2447211461 0.1224580332 0 -1.9963272821 2.0039073936 -0.4859764731 0 -3.1428179465 1.2957313686 -0.1440829045 0 4.7748035349 -1.9042716627 -0.6401733208 0 2.3413724168 0.0582831714 1.900061695 0 0.7556709429 0.7497392013 1.522162216 0 3.1887810156 2.3605084773 2.3266749793 0 1.5431719897 2.9362999175 1.9704333479 0 3.2835043679 4.6833609618 1.594607717 0 4.0644123673 3.6632605052 0.3927854245 0 0.1063603041 1.8628871405 -0.8906534285 0 -4.0072030581 -0.6156138584 0.3215586066 0 4.285159785 -0.1541008219 0.6491178283 0 2.0063764443 3.7713686328 -1.0569434428 0 1.1909135984 4.7566297232 0.1664752038 0 2.595389612 5.3975014226 -0.6975620416 0 1.856070113 -2.6966144902 -1.7037184282 0 -2.0370111997 3.0740396106 -0.6465720982 0 5.8447069499 -2.0362517647 -0.593867188 Gaussian 16 17-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF24 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF243 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 627 A 604 A 604 965 627 89 89 2112.1500157919 38 38 38 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 -0.0399100950 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.182894 0.000000 6.068127 2.168823 0.000000 6.124229 2.170720 2.174135 0.000000 7.071940 6.978314 6.187704 5.430462 0.000000 8.121499 6.026972 4.581332 4.193826 3.043095 0.000000 5.950124 4.196936 2.942357 2.891407 3.295209 2.292244 0.000000 10.033501 7.281734 5.493714 5.531406 5.072034 2.222860 4.091519 0.000000 6.766193 5.152182 4.020330 3.462738 2.371160 1.408871 1.271644 3.575871 0.000000 6.702350 5.817013 5.158880 4.117332 1.418863 2.476780 2.491590 4.668341 1.513579 0.000000 7.368572 7.863403 7.362346 6.368083 1.436102 4.368550 4.572477 6.348161 3.685307 2.376042 0.000000 4.554701 3.676462 3.020733 2.962006 3.656826 3.611916 1.397495 5.487911 2.344832 2.937116 4.680005 0.000000 8.005854 9.077519 8.444373 7.693417 2.400394 5.296834 5.569966 7.078621 4.759428 3.692049 1.518319 5.652843 0.000000 4.020247 2.377608 2.381055 2.380842 4.937859 4.637957 2.429593 6.334820 3.462001 4.025276 5.840954 1.408755 6.904415 0.000000 4.021602 4.790808 4.317768 4.285472 3.382853 4.326703 2.441735 6.306075 3.028567 3.164893 4.181766 1.401894 4.894627 2.414473 0.000000 2.724350 2.708962 3.429641 3.470389 5.758686 5.940374 3.706489 7.701803 4.679372 4.987376 6.448262 2.435729 7.420398 1.392923 2.788997 0.000000 9.236280 7.310234 5.942238 5.356286 3.153816 1.394203 3.611264 2.259727 2.512067 2.933226 4.251026 4.841087 5.049222 5.923614 5.365688 7.183025 0.000000 7.237473 8.959713 8.305462 7.874184 2.958444 5.733950 5.541237 7.536344 5.034227 4.235797 2.546646 5.394858 1.530317 6.642989 4.353457 6.987731 5.772434 0.000000 8.748212 6.081189 4.306545 4.399081 4.363626 1.381402 2.815418 1.307059 2.488222 3.796588 5.725527 4.209324 6.568064 5.034722 5.102821 6.398901 2.223807 6.885843 0.000000 5.221915 1.353209 1.357124 1.359637 5.760920 4.706002 2.855802 6.046881 3.833217 4.626588 6.754960 2.519925 7.941195 1.504162 3.796187 2.502910 6.014716 7.857734 4.808705 0.000000 2.731176 4.968644 4.973682 4.978476 4.494846 5.698018 3.711941 7.674430 4.366713 4.323456 4.994641 2.430330 5.596097 2.790137 1.389262 2.421483 6.727816 4.857823 6.449099 4.294273 0.000000 1.762382 4.097661 4.602451 4.635422 5.560739 6.369200 4.187928 8.273174 5.027787 5.096267 6.070976 2.792331 6.836946 2.399936 2.397943 1.388917 7.513580 6.200647 6.989219 3.776537 1.390268 0.000000 10.303825 7.954585 6.369440 6.030726 4.464375 2.194619 4.453035 1.389060 3.570042 4.250381 5.568886 5.797567 6.242642 6.794288 6.435255 8.120726 1.360976 6.919661 2.152220 6.683005 7.819581 8.554230 0.000000 7.554281 6.236668 5.662082 4.322976 2.086195 2.651674 3.253071 4.629556 2.149160 1.097820 2.679413 3.837073 4.083785 4.752980 4.214904 5.753153 2.737527 4.933619 3.958592 5.106863 5.319236 5.982153 4.028151 0.000000 5.801016 5.268711 4.992570 3.796486 2.080614 3.368082 2.647809 5.575733 2.137742 1.094616 2.634753 2.564143 4.004463 3.450039 2.703511 4.213177 3.991790 4.377845 4.579016 4.212577 3.630297 4.274657 5.279479 1.770697 0.000000 8.192232 8.267291 7.807459 6.592295 2.075839 4.519687 5.090517 6.367049 4.043702 2.657967 1.098540 5.350958 2.170627 6.435962 5.059764 7.122694 4.146816 3.499626 5.890652 7.177369 5.909613 6.879501 5.431943 2.490049 3.026854 0.000000 6.558282 7.454234 7.238014 6.147844 2.074904 4.917186 4.650322 7.034102 3.968900 2.590781 1.099519 4.447453 2.165795 5.450927 3.841924 5.862566 5.027134 2.785728 6.263216 6.466149 4.408102 5.396401 6.378859 2.987483 2.366887 1.779459 0.000000 8.494717 9.825660 9.350751 8.452159 3.330529 6.250642 6.524620 8.031293 5.695692 4.484630 2.121006 6.523257 1.095696 7.698676 5.727300 8.116181 5.918521 2.166321 7.556097 8.750892 6.275741 7.469719 7.114431 4.729932 4.676384 2.437322 2.494439 0.000000 8.874992 9.578973 8.732560 8.065766 2.637800 5.123227 5.796149 6.645219 4.877225 3.988617 2.140182 6.114671 1.095716 7.437681 5.485218 8.095652 4.647916 2.168512 6.319168 8.368176 6.344938 7.605103 5.706932 4.270434 4.551029 2.490747 3.061715 1.759204 0.000000 4.877002 5.761242 5.046011 5.000911 2.688553 4.057194 2.667667 6.026222 2.901532 2.909487 3.518187 2.146910 4.015360 3.394753 1.083042 3.872003 4.911058 3.403049 4.939433 4.663578 2.145914 3.381744 6.004048 4.004993 2.735394 4.483319 3.376753 4.921975 4.533733 0.000000 2.860072 2.344978 3.650244 3.716764 6.765809 6.778092 4.579020 8.435446 5.571815 5.902137 7.422926 3.416175 8.443478 2.152167 3.870153 1.081170 8.041873 8.035801 7.139479 2.705942 3.399651 2.148773 8.928001 6.576490 5.098098 8.041143 6.792757 9.102428 9.135908 4.953164 0.000000 9.270777 7.782823 6.623342 5.808448 2.642453 2.170651 4.070551 3.316766 2.834017 2.671702 3.471776 5.115021 4.254392 6.256668 5.438060 7.416253 1.075815 5.186481 3.251031 6.508424 6.738139 7.609601 2.228255 2.321266 3.746522 3.215510 4.337620 5.029742 3.832321 4.888916 8.311653 0.000000 6.959653 8.398671 7.554510 7.353013 2.685464 5.075989 4.810589 6.801743 4.415831 3.925018 2.840498 4.745871 2.179525 6.056983 3.744125 6.496710 5.255837 1.093093 6.113324 7.245745 4.412659 5.785870 6.328568 4.758477 4.164888 3.851945 3.174415 3.081154 2.519705 2.698150 7.570272 4.849001 0.000000 6.418543 8.627920 8.217444 7.726264 3.337871 6.184596 5.627081 8.142029 5.269487 4.388267 2.797209 5.214571 2.177772 6.324413 4.042000 6.469790 6.387561 1.095463 7.359405 7.635665 4.261652 5.554772 7.606744 5.138418 4.252352 3.794645 2.586881 2.534535 3.082802 3.266117 7.476996 5.824309 1.769879 0.000000 7.994489 9.984798 9.275884 8.938215 3.954022 6.618039 6.521137 8.274794 6.024239 5.284193 3.491948 6.391806 2.175879 7.644244 5.299304 7.941630 6.559459 1.093861 7.712654 8.881958 5.713590 7.075160 7.620304 5.943015 5.469318 4.326829 3.779269 2.497507 2.520809 4.327361 8.988348 5.957278 1.766465 1.769132 0.000000 8.315897 5.382729 3.438813 3.963022 4.930704 2.151289 2.607806 2.135441 2.786216 4.256579 6.328256 3.902765 7.196427 4.525434 4.934787 5.881517 3.250473 7.342135 1.077416 4.161393 6.198287 6.584844 3.205923 4.562040 4.847116 6.602627 6.732535 8.208566 7.051249 4.950921 6.542957 4.230921 6.501978 7.713035 8.189851 0.000000 2.875174 6.022065 6.026567 6.034387 4.776193 6.398086 4.586525 8.389801 5.102145 4.887652 5.062770 3.409814 5.404693 3.873003 2.148162 3.402389 7.310297 4.455939 7.217941 5.377123 1.082880 2.153528 8.437087 5.894945 4.231413 6.054604 4.436823 5.993387 6.217300 2.473966 4.293306 7.215923 4.123549 3.729833 5.182684 7.040887 0.000000 11.338359 8.992016 7.411689 7.033144 5.204536 3.250766 5.523184 2.160054 4.595421 5.119411 6.165598 6.855199 6.718401 7.865038 7.439061 9.186598 2.195238 7.501768 3.175391 7.736573 8.821357 9.595834 1.079007 4.783316 6.175566 5.908892 7.057274 7.516806 6.052055 6.944061 9.995816 2.742206 6.976795 8.269169 8.113538 4.192502 9.393580 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658622 0.1693097 0.1114019 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= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.99D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21502867624 -1580.21502867620 0.000000000032 -1580.21502868 2 1.574854433299e+03 -7.939978825206e+03 2.672801621839e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8830 319.30 0.2761 0.000 88 90 0.14214 89 90 0.67383 -1580.07233195 2 Singlet-A 4.2013 295.11 0.0142 0.000 88 90 0.67564 89 90 -0.16244 3 Singlet-A 4.6067 269.14 0.0284 0.000 86 90 -0.24387 86 92 -0.13536 88 91 0.20339 89 91 0.60597 4 Singlet-A 4.7408 261.53 0.0090 0.000 87 90 0.69108 5 Singlet-A 5.0660 244.74 0.0394 0.000 85 90 0.16572 86 90 -0.13256 88 91 0.59457 89 91 -0.27533 6 Singlet-A 5.0868 243.74 0.2674 0.000 84 90 0.19010 85 90 0.59245 88 91 -0.19507 89 92 -0.19078 7 Singlet-A 5.2330 236.93 0.1884 0.000 84 90 0.47784 86 90 -0.15544 89 92 0.45564 8 Singlet-A 5.3223 232.95 0.1547 0.000 83 90 -0.10032 84 90 0.29030 85 90 -0.12685 86 90 0.55354 88 91 0.16827 89 91 0.13835 9 Singlet-A 5.4132 229.04 0.0198 0.000 83 90 0.15052 84 90 -0.27255 85 90 0.19669 86 90 0.25292 86 91 0.11642 88 92 -0.21622 89 92 0.45304 10 Singlet-A 5.5584 223.06 0.0394 0.000 83 90 0.15329 85 90 0.11315 86 91 0.12325 88 92 0.63188 PT36740.800S Fri Dec 17 23:07:53 2021 GINC-BELVIS27 PAULAPLA 17-Dec-2021 0 Electronic spectrum triflumizole_E CONF243 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2150287 RMSD=1.032e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.6734304857 2.1509202785 0.0344330379 0 -3.0510810134 -2.7486998045 0.5078257081 0 -1.503001791 -2.9183116747 -1.0016357899 0 -0.9622096178 -2.6069843641 1.0810267777 0 2.3616683714 1.6554442201 0.5580948032 0 2.7060374355 -1.2128439368 -0.3983358967 0 0.469458864 -0.7669918275 -0.6292328389 0 3.9718128384 -2.7302951352 -1.4163048894 0 1.5528370914 -0.4970865738 -0.020528473 0 1.7352837969 0.5035753148 1.1003246807 0 2.5214902905 2.7051922211 1.5249847526 0 -0.7174035536 -0.0614274574 -0.4135261159 0 3.092914434 3.9259822349 0.8261013703 0 -1.8988397151 -0.7558428309 -0.0870512802 0 -0.7924724362 1.3233406041 -0.6186803351 0 -3.1070749647 -0.0779979698 0.0576115707 0 4.0203968183 -0.9675430992 -0.0032541273 0 2.1682461496 4.4939774808 -0.2528987506 0 2.75020953 -2.2931996085 -1.2580758275 0 -1.8558108749 -2.2447211461 0.1224580332 0 -1.9963272821 2.0039073936 -0.4859764731 0 -3.1428179465 1.2957313686 -0.1440829045 0 4.7748035349 -1.9042716627 -0.6401733208 0 2.3413724168 0.0582831714 1.900061695 0 0.7556709429 0.7497392013 1.522162216 0 3.1887810156 2.3605084773 2.3266749793 0 1.5431719897 2.9362999175 1.9704333479 0 3.2835043679 4.6833609618 1.594607717 0 4.0644123673 3.6632605052 0.3927854245 0 0.1063603041 1.8628871405 -0.8906534285 0 -4.0072030581 -0.6156138584 0.3215586066 0 4.285159785 -0.1541008219 0.6491178283 0 2.0063764443 3.7713686328 -1.0569434428 0 1.1909135984 4.7566297232 0.1664752038 0 2.595389612 5.3975014226 -0.6975620416 0 1.856070113 -2.6966144902 -1.7037184282 0 -2.0370111997 3.0740396106 -0.6465720982 0 5.8447069499 -2.0362517647 -0.593867188 Gaussian 16 17-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF24 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF243 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 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1178 A 1040 A 1040 1516 1178 89 89 2112.1500157919 38 38 38 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 -0.0399100950 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.182894 0.000000 6.068127 2.168823 0.000000 6.124229 2.170720 2.174135 0.000000 7.071940 6.978314 6.187704 5.430462 0.000000 8.121499 6.026972 4.581332 4.193826 3.043095 0.000000 5.950124 4.196936 2.942357 2.891407 3.295209 2.292244 0.000000 10.033501 7.281734 5.493714 5.531406 5.072034 2.222860 4.091519 0.000000 6.766193 5.152182 4.020330 3.462738 2.371160 1.408871 1.271644 3.575871 0.000000 6.702350 5.817013 5.158880 4.117332 1.418863 2.476780 2.491590 4.668341 1.513579 0.000000 7.368572 7.863403 7.362346 6.368083 1.436102 4.368550 4.572477 6.348161 3.685307 2.376042 0.000000 4.554701 3.676462 3.020733 2.962006 3.656826 3.611916 1.397495 5.487911 2.344832 2.937116 4.680005 0.000000 8.005854 9.077519 8.444373 7.693417 2.400394 5.296834 5.569966 7.078621 4.759428 3.692049 1.518319 5.652843 0.000000 4.020247 2.377608 2.381055 2.380842 4.937859 4.637957 2.429593 6.334820 3.462001 4.025276 5.840954 1.408755 6.904415 0.000000 4.021602 4.790808 4.317768 4.285472 3.382853 4.326703 2.441735 6.306075 3.028567 3.164893 4.181766 1.401894 4.894627 2.414473 0.000000 2.724350 2.708962 3.429641 3.470389 5.758686 5.940374 3.706489 7.701803 4.679372 4.987376 6.448262 2.435729 7.420398 1.392923 2.788997 0.000000 9.236280 7.310234 5.942238 5.356286 3.153816 1.394203 3.611264 2.259727 2.512067 2.933226 4.251026 4.841087 5.049222 5.923614 5.365688 7.183025 0.000000 7.237473 8.959713 8.305462 7.874184 2.958444 5.733950 5.541237 7.536344 5.034227 4.235797 2.546646 5.394858 1.530317 6.642989 4.353457 6.987731 5.772434 0.000000 8.748212 6.081189 4.306545 4.399081 4.363626 1.381402 2.815418 1.307059 2.488222 3.796588 5.725527 4.209324 6.568064 5.034722 5.102821 6.398901 2.223807 6.885843 0.000000 5.221915 1.353209 1.357124 1.359637 5.760920 4.706002 2.855802 6.046881 3.833217 4.626588 6.754960 2.519925 7.941195 1.504162 3.796187 2.502910 6.014716 7.857734 4.808705 0.000000 2.731176 4.968644 4.973682 4.978476 4.494846 5.698018 3.711941 7.674430 4.366713 4.323456 4.994641 2.430330 5.596097 2.790137 1.389262 2.421483 6.727816 4.857823 6.449099 4.294273 0.000000 1.762382 4.097661 4.602451 4.635422 5.560739 6.369200 4.187928 8.273174 5.027787 5.096267 6.070976 2.792331 6.836946 2.399936 2.397943 1.388917 7.513580 6.200647 6.989219 3.776537 1.390268 0.000000 10.303825 7.954585 6.369440 6.030726 4.464375 2.194619 4.453035 1.389060 3.570042 4.250381 5.568886 5.797567 6.242642 6.794288 6.435255 8.120726 1.360976 6.919661 2.152220 6.683005 7.819581 8.554230 0.000000 7.554281 6.236668 5.662082 4.322976 2.086195 2.651674 3.253071 4.629556 2.149160 1.097820 2.679413 3.837073 4.083785 4.752980 4.214904 5.753153 2.737527 4.933619 3.958592 5.106863 5.319236 5.982153 4.028151 0.000000 5.801016 5.268711 4.992570 3.796486 2.080614 3.368082 2.647809 5.575733 2.137742 1.094616 2.634753 2.564143 4.004463 3.450039 2.703511 4.213177 3.991790 4.377845 4.579016 4.212577 3.630297 4.274657 5.279479 1.770697 0.000000 8.192232 8.267291 7.807459 6.592295 2.075839 4.519687 5.090517 6.367049 4.043702 2.657967 1.098540 5.350958 2.170627 6.435962 5.059764 7.122694 4.146816 3.499626 5.890652 7.177369 5.909613 6.879501 5.431943 2.490049 3.026854 0.000000 6.558282 7.454234 7.238014 6.147844 2.074904 4.917186 4.650322 7.034102 3.968900 2.590781 1.099519 4.447453 2.165795 5.450927 3.841924 5.862566 5.027134 2.785728 6.263216 6.466149 4.408102 5.396401 6.378859 2.987483 2.366887 1.779459 0.000000 8.494717 9.825660 9.350751 8.452159 3.330529 6.250642 6.524620 8.031293 5.695692 4.484630 2.121006 6.523257 1.095696 7.698676 5.727300 8.116181 5.918521 2.166321 7.556097 8.750892 6.275741 7.469719 7.114431 4.729932 4.676384 2.437322 2.494439 0.000000 8.874992 9.578973 8.732560 8.065766 2.637800 5.123227 5.796149 6.645219 4.877225 3.988617 2.140182 6.114671 1.095716 7.437681 5.485218 8.095652 4.647916 2.168512 6.319168 8.368176 6.344938 7.605103 5.706932 4.270434 4.551029 2.490747 3.061715 1.759204 0.000000 4.877002 5.761242 5.046011 5.000911 2.688553 4.057194 2.667667 6.026222 2.901532 2.909487 3.518187 2.146910 4.015360 3.394753 1.083042 3.872003 4.911058 3.403049 4.939433 4.663578 2.145914 3.381744 6.004048 4.004993 2.735394 4.483319 3.376753 4.921975 4.533733 0.000000 2.860072 2.344978 3.650244 3.716764 6.765809 6.778092 4.579020 8.435446 5.571815 5.902137 7.422926 3.416175 8.443478 2.152167 3.870153 1.081170 8.041873 8.035801 7.139479 2.705942 3.399651 2.148773 8.928001 6.576490 5.098098 8.041143 6.792757 9.102428 9.135908 4.953164 0.000000 9.270777 7.782823 6.623342 5.808448 2.642453 2.170651 4.070551 3.316766 2.834017 2.671702 3.471776 5.115021 4.254392 6.256668 5.438060 7.416253 1.075815 5.186481 3.251031 6.508424 6.738139 7.609601 2.228255 2.321266 3.746522 3.215510 4.337620 5.029742 3.832321 4.888916 8.311653 0.000000 6.959653 8.398671 7.554510 7.353013 2.685464 5.075989 4.810589 6.801743 4.415831 3.925018 2.840498 4.745871 2.179525 6.056983 3.744125 6.496710 5.255837 1.093093 6.113324 7.245745 4.412659 5.785870 6.328568 4.758477 4.164888 3.851945 3.174415 3.081154 2.519705 2.698150 7.570272 4.849001 0.000000 6.418543 8.627920 8.217444 7.726264 3.337871 6.184596 5.627081 8.142029 5.269487 4.388267 2.797209 5.214571 2.177772 6.324413 4.042000 6.469790 6.387561 1.095463 7.359405 7.635665 4.261652 5.554772 7.606744 5.138418 4.252352 3.794645 2.586881 2.534535 3.082802 3.266117 7.476996 5.824309 1.769879 0.000000 7.994489 9.984798 9.275884 8.938215 3.954022 6.618039 6.521137 8.274794 6.024239 5.284193 3.491948 6.391806 2.175879 7.644244 5.299304 7.941630 6.559459 1.093861 7.712654 8.881958 5.713590 7.075160 7.620304 5.943015 5.469318 4.326829 3.779269 2.497507 2.520809 4.327361 8.988348 5.957278 1.766465 1.769132 0.000000 8.315897 5.382729 3.438813 3.963022 4.930704 2.151289 2.607806 2.135441 2.786216 4.256579 6.328256 3.902765 7.196427 4.525434 4.934787 5.881517 3.250473 7.342135 1.077416 4.161393 6.198287 6.584844 3.205923 4.562040 4.847116 6.602627 6.732535 8.208566 7.051249 4.950921 6.542957 4.230921 6.501978 7.713035 8.189851 0.000000 2.875174 6.022065 6.026567 6.034387 4.776193 6.398086 4.586525 8.389801 5.102145 4.887652 5.062770 3.409814 5.404693 3.873003 2.148162 3.402389 7.310297 4.455939 7.217941 5.377123 1.082880 2.153528 8.437087 5.894945 4.231413 6.054604 4.436823 5.993387 6.217300 2.473966 4.293306 7.215923 4.123549 3.729833 5.182684 7.040887 0.000000 11.338359 8.992016 7.411689 7.033144 5.204536 3.250766 5.523184 2.160054 4.595421 5.119411 6.165598 6.855199 6.718401 7.865038 7.439061 9.186598 2.195238 7.501768 3.175391 7.736573 8.821357 9.595834 1.079007 4.783316 6.175566 5.908892 7.057274 7.516806 6.052055 6.944061 9.995816 2.742206 6.976795 8.269169 8.113538 4.192502 9.393580 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658622 0.1693097 0.1114019 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= 1040 RedAO= T EigKep= 1.06D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.68D-07 NBFU= 1036 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= 1158 1156 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21922315271 -1580.25711020971 -0.037887057000 -1580.29517477546 -0.038064565751 -1580.29571917389 -0.000544398421 -1580.29576127526 -0.000042101375 -1580.29576453675 -0.000003261493 -1580.29576558371 -0.000001046959 -1580.29576562559 -0.000000041882 -1580.29576563426 -0.000000008666 -1580.29576563432 -0.000000000063 -1580.29576563436 -0.000000000038 -1580.29576563444 -0.000000000075 -1580.29576563 12 1.574468960988e+03 -7.940153938091e+03 2.673281470076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 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. PT35317.700S Fri Dec 17 23:44:51 2021 GINC-BELVIS27 PAULAPLA 17-Dec-2021 0 Single Point triflumizole_E CONF243 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2957656 RMSD=3.061e-09 Dipole=0.4938947,2.8011988,1.7825611 Quadrupole=-1.3294229,-2.9939314,4.3233543,11.9460074,10.9047169,-2.1228189 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.6734304857 2.1509202785 0.0344330379 0 -3.0510810134 -2.7486998045 0.5078257081 0 -1.503001791 -2.9183116747 -1.0016357899 0 -0.9622096178 -2.6069843641 1.0810267777 0 2.3616683714 1.6554442201 0.5580948032 0 2.7060374355 -1.2128439368 -0.3983358967 0 0.469458864 -0.7669918275 -0.6292328389 0 3.9718128384 -2.7302951352 -1.4163048894 0 1.5528370914 -0.4970865738 -0.020528473 0 1.7352837969 0.5035753148 1.1003246807 0 2.5214902905 2.7051922211 1.5249847526 0 -0.7174035536 -0.0614274574 -0.4135261159 0 3.092914434 3.9259822349 0.8261013703 0 -1.8988397151 -0.7558428309 -0.0870512802 0 -0.7924724362 1.3233406041 -0.6186803351 0 -3.1070749647 -0.0779979698 0.0576115707 0 4.0203968183 -0.9675430992 -0.0032541273 0 2.1682461496 4.4939774808 -0.2528987506 0 2.75020953 -2.2931996085 -1.2580758275 0 -1.8558108749 -2.2447211461 0.1224580332 0 -1.9963272821 2.0039073936 -0.4859764731 0 -3.1428179465 1.2957313686 -0.1440829045 0 4.7748035349 -1.9042716627 -0.6401733208 0 2.3413724168 0.0582831714 1.900061695 0 0.7556709429 0.7497392013 1.522162216 0 3.1887810156 2.3605084773 2.3266749793 0 1.5431719897 2.9362999175 1.9704333479 0 3.2835043679 4.6833609618 1.594607717 0 4.0644123673 3.6632605052 0.3927854245 0 0.1063603041 1.8628871405 -0.8906534285 0 -4.0072030581 -0.6156138584 0.3215586066 0 4.285159785 -0.1541008219 0.6491178283 0 2.0063764443 3.7713686328 -1.0569434428 0 1.1909135984 4.7566297232 0.1664752038 0 2.595389612 5.3975014226 -0.6975620416 0 1.856070113 -2.6966144902 -1.7037184282 0 -2.0370111997 3.0740396106 -0.6465720982 0 5.8447069499 -2.0362517647 -0.593867188