Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RR CONF2 octanol EM64L-G16RevC.01 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 592 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C17H13ClFN3O)] C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 316.65280319999977 0 1 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511794/Gau-32179.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511794/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/octanol/CONF2/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 epoxiconazole_RR CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7365 1.3421 1.4147 1.4125 1.334 1.4432 1.3358 1.3083 1.3114 1.3472 1.4688 1.5124 1.4909 1.4834 1.0898 1.0904 1.0889 1.3913 1.3887 1.3905 1.3894 1.3852 1.0828 1.3875 1.0817 1.3842 1.3867 1.0817 1.3818 1.082 1.3798 1.0821 1.079 1.387 1.0815 1.3869 1.0817 1.0819 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.3411 109.8859 128.5586 102.6823 102.6493 115.196 115.7664 118.2471 120.432 115.8294 117.447 114.5398 120.4318 117.8392 115.5478 111.3544 109.3772 107.3832 110.521 110.4876 107.5929 119.7919 120.8851 119.31 119.9437 121.8587 118.1956 120.7686 120.4358 118.7925 120.6597 120.4203 118.9199 119.0 119.1294 121.8638 120.6949 119.4579 119.8472 118.5047 120.8742 120.6212 118.6107 120.7787 120.6106 109.965 123.2055 126.8261 119.0349 120.3878 120.5766 120.1038 119.7094 120.1868 118.8587 118.9967 122.1446 120.1063 119.4584 120.4349 114.8135 121.807 123.3791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 -175.7173 -0.6056 101.5084 -136.0457 -19.5686 -72.6099 49.836 166.3131 0.6495 -179.981 175.3092 -5.3213 0.3836 -179.3813 -0.3798 -179.7207 -0.0112 179.7495 150.6008 -0.5479 -2.1757 -153.3243 89.1122 -32.6722 -151.6439 155.5085 33.7241 -85.2476 -50.4818 -172.2662 68.7622 156.0648 -25.2537 88.8293 -92.4892 -64.5735 114.108 -162.0665 17.4072 -93.9263 85.5475 57.849 -122.6772 179.0909 -1.5644 0.3886 179.7333 -178.7211 1.3778 -0.0333 -179.9344 0.6751 179.7169 -178.8178 0.224 -179.7703 0.2206 -0.2877 179.7032 -0.4741 179.5335 -179.8294 0.1782 -0.2221 179.8357 179.6804 -0.2617 179.0313 -0.6723 -0.0093 -179.7129 0.1398 -179.9422 -179.8511 0.067 -179.8539 0.2126 0.1385 -179.795 -179.8011 0.1323 0.1411 -179.9255 -0.1458 -179.9291 179.5572 -0.2261 0.0819 179.8631 -179.8357 -0.0546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 615 A 592 A 949 615 2047.0583380980 36 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= 592 RedAO= T EigKep= 1.09D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 7.41D-07 NBFU= 590 Berny optimization. local minimum Step number 16 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00235 0.00360 0.00867 0.01672 0.01707 0.01753 0.02191 0.02219 0.02244 0.02246 0.02251 0.02260 0.02261 0.02264 0.02272 0.02278 0.02283 0.02286 0.02300 0.02308 0.02327 0.02345 0.02607 0.02638 0.02641 0.03148 0.03975 0.04497 0.05478 0.05730 0.06555 0.09405 0.12798 0.14458 0.15551 0.15926 0.15985 0.15997 0.16000 0.16001 0.16003 0.16006 0.16043 0.16052 0.16427 0.17824 0.20029 0.21120 0.21974 0.22000 0.22111 0.22648 0.22726 0.23168 0.23980 0.24312 0.24751 0.24884 0.25000 0.25212 0.25449 0.27470 0.30131 0.31280 0.31538 0.33215 0.33905 0.34480 0.34786 0.34849 0.34945 0.35663 0.35745 0.35756 0.35778 0.35787 0.35792 0.35808 0.35838 0.36127 0.36183 0.36983 0.40200 0.43351 0.43468 0.43563 0.43889 0.47339 0.47478 0.47796 0.47898 0.48158 0.48249 0.48815 0.49254 0.52623 0.52844 0.55335 0.56771 0.61331 0.64963 -5.45491889e-10 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.34600 2.57994 2.72576 2.71628 2.56949 2.75574 2.54283 2.49728 2.50485 2.57287 2.79960 2.87070 2.83156 2.81600 2.05631 2.06026 2.05883 2.64164 2.63580 2.64082 2.64046 2.63031 2.04872 2.63433 2.04638 2.62652 2.63128 2.04638 2.61858 2.04683 2.61499 2.04690 2.03896 2.63381 2.04642 2.63387 2.04836 2.04842 2.03978 2.12303 1.91253 2.24308 1.79310 1.79670 1.99039 2.02011 2.05787 2.10561 2.03144 2.04756 1.98824 2.11974 2.04503 2.01627 1.94375 1.89493 1.87622 1.91873 1.92581 1.90335 2.08910 2.10451 2.08948 2.10676 2.11858 2.05773 2.10341 2.09639 2.08338 2.10340 2.08956 2.09022 2.08426 2.06850 2.13031 2.11009 2.06913 2.10396 2.06189 2.12454 2.09676 2.06218 2.12351 2.09750 1.92221 2.14273 2.21824 2.07718 2.09649 2.10949 2.09520 2.09061 2.09736 2.06776 2.06942 2.14601 2.09583 2.08424 2.10311 2.00017 2.12704 2.15595 -3.05719 -0.00966 1.68173 -2.48651 -0.42978 -1.34652 0.76843 2.82517 0.01097 -3.13385 3.05018 -0.09464 0.00547 -3.13027 -0.00705 3.13794 0.00081 3.13645 2.65632 0.00604 -0.03064 -2.68092 1.42186 -0.67914 -2.77911 2.57650 0.47550 -1.62447 -1.00050 -3.10149 1.08172 2.69015 -0.46600 1.51063 -1.64552 -1.18290 1.94413 -2.91398 0.21141 -1.71093 1.41445 0.94691 -2.21090 3.13117 -0.01456 0.00401 3.14147 -3.12691 0.01870 0.00012 -3.13745 0.00552 3.13091 -3.12042 0.00498 -3.13244 0.00596 -0.00661 3.13178 -0.00497 3.13438 3.14072 -0.00311 -0.00307 3.14002 3.13449 -0.00560 3.12453 -0.01031 -0.00100 -3.13585 0.00435 -3.14003 -3.13398 0.00482 -3.14128 0.00194 0.00252 -3.13745 -3.13790 0.00206 0.00221 -3.14102 -0.00145 -3.14007 3.13334 -0.00528 -0.00020 3.13838 -3.13899 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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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0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 3.34599 2.57993 2.72575 2.71626 2.56950 2.75574 2.54283 2.49728 2.50486 2.57287 2.79960 2.87069 2.83155 2.81600 2.05631 2.06026 2.05883 2.64164 2.63580 2.64082 2.64045 2.63031 2.04872 2.63433 2.04638 2.62652 2.63129 2.04638 2.61858 2.04683 2.61499 2.04690 2.03896 2.63381 2.04643 2.63387 2.04836 2.04842 2.03978 2.12304 1.91253 2.24307 1.79311 1.79670 1.99039 2.02011 2.05785 2.10561 2.03145 2.04758 1.98824 2.11975 2.04502 2.01626 1.94375 1.89492 1.87622 1.91873 1.92581 1.90336 2.08909 2.10451 2.08949 2.10676 2.11859 2.05773 2.10341 2.09639 2.08338 2.10340 2.08956 2.09022 2.08427 2.06850 2.13031 2.11010 2.06913 2.10396 2.06189 2.12454 2.09676 2.06218 2.12351 2.09750 1.92221 2.14273 2.21824 2.07719 2.09649 2.10949 2.09520 2.09062 2.09736 2.06776 2.06943 2.14600 2.09583 2.08423 2.10312 2.00016 2.12705 2.15596 -3.05714 -0.00966 1.68162 -2.48662 -0.42988 -1.34657 0.76838 2.82512 0.01098 -3.13385 3.05014 -0.09469 0.00547 -3.13026 -0.00706 3.13795 0.00082 3.13644 2.65630 0.00605 -0.03066 -2.68090 1.42177 -0.67922 -2.77920 2.57639 0.47541 -1.62457 -1.00061 -3.10160 1.08160 2.69009 -0.46604 1.51058 -1.64556 -1.18294 1.94411 -2.91412 0.21125 -1.71106 1.41431 0.94674 -2.21108 3.13117 -0.01456 0.00400 3.14145 -3.12692 0.01869 0.00012 -3.13745 0.00550 3.13089 -3.12042 0.00497 -3.13242 0.00598 -0.00661 3.13179 -0.00497 3.13438 3.14074 -0.00310 -0.00307 3.14002 3.13450 -0.00559 3.12453 -0.01031 -0.00100 -3.13584 0.00436 -3.14002 -3.13398 0.00482 -3.14128 0.00194 0.00252 -3.13744 -3.13790 0.00205 0.00221 -3.14102 -0.00145 -3.14007 3.13334 -0.00528 -0.00021 3.13837 -3.13900 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000657 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.319106e-10 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 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7706 1.3652 1.4424 1.4374 1.3597 1.4583 1.3456 1.3215 1.3255 1.3615 1.4815 1.5191 1.4984 1.4902 1.0882 1.0902 1.0895 1.3979 1.3948 1.3975 1.3973 1.3919 1.0841 1.394 1.0829 1.3899 1.3924 1.0829 1.3857 1.0831 1.3838 1.0832 1.079 1.3938 1.0829 1.3938 1.0839 1.084 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.6406 109.5801 128.5192 102.7372 102.9431 114.0407 115.7436 117.9074 120.6426 116.393 117.3165 113.9175 121.4524 117.1715 115.5236 111.3687 108.5716 107.4993 109.9351 110.341 109.0541 119.6964 120.5798 119.7186 120.7087 121.3859 117.8991 120.5165 120.1142 119.3689 120.5158 119.7232 119.7606 119.4195 118.5162 122.0579 120.8995 118.5525 120.5478 118.1374 121.7269 120.1356 118.1539 121.6683 120.1777 110.1347 122.7694 127.0956 119.0139 120.1202 120.8647 120.0464 119.7834 120.17 118.4737 118.5692 122.9571 120.0822 119.418 120.4996 114.6014 121.8706 123.5271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 -175.164 -0.5535 96.3558 -142.4664 -24.6243 -77.1498 44.028 161.8701 0.6287 -179.5561 174.7626 -5.4222 0.3136 -179.3513 -0.404 179.7908 0.0467 179.7052 152.1961 0.3462 -1.7554 -153.6053 81.4666 -38.9116 -159.2311 147.6224 27.2442 -93.0753 -57.3243 -177.7025 61.9779 154.1344 -26.6998 86.5527 -94.2814 -67.7753 111.3906 -166.9585 12.1127 -98.029 81.0422 54.2537 -126.6751 179.4026 -0.8341 0.2295 179.9928 -179.159 1.0717 0.0067 -179.7626 0.3161 179.388 -178.7867 0.2851 -179.4753 0.3414 -0.3789 179.4378 -0.2848 179.5868 179.9502 -0.1783 -0.176 179.91 179.5932 -0.3208 179.0224 -0.5908 -0.0575 -179.6707 0.2493 -179.9107 -179.5638 0.2762 -179.9822 0.1113 0.1441 -179.7624 -179.7887 0.1178 0.1267 -179.9669 -0.083 -179.9126 179.5272 -0.3024 -0.0117 179.8161 -179.851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0417357265 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.975814 0.000000 4.354849 6.347217 0.000000 5.540489 6.179074 3.219153 0.000000 6.030133 5.761827 4.352568 1.333983 0.000000 7.639968 6.636320 4.645104 2.168027 2.237455 0.000000 3.657695 5.589256 1.414750 2.441292 3.338677 4.257215 0.000000 2.982049 6.471895 1.412458 3.757083 4.740526 5.580139 1.468760 0.000000 4.214078 6.377464 2.471998 1.443205 2.421792 3.572785 1.512428 2.558780 0.000000 4.081278 4.098572 2.461320 2.921431 3.324327 4.363785 1.490900 2.568725 2.544621 0.000000 2.700068 6.196914 2.475299 5.000260 5.820771 6.743854 2.562216 1.483419 3.872985 2.975700 0.000000 3.800897 3.600654 3.703686 3.559210 3.515741 5.077130 2.493920 3.400184 3.157774 1.391280 3.555154 0.000000 5.287049 3.603255 2.870959 3.556692 3.926055 4.353784 2.505387 3.441554 3.576892 1.388730 3.649911 2.399147 0.000000 1.736511 6.409723 3.727945 5.760156 6.396497 7.662971 3.435034 2.488644 4.534266 3.662631 1.390533 3.728890 4.531538 0.000000 3.983836 6.184068 2.892301 5.764998 6.610957 7.212365 3.395656 2.511358 4.847573 3.521845 1.389443 4.275112 3.676756 2.385344 0.000000 4.837831 2.345423 4.849240 4.574079 4.251485 5.700895 3.773520 4.657056 4.443234 2.413740 4.562140 1.385176 2.779819 4.627771 5.021211 0.000000 6.087208 2.345283 4.244634 4.568942 4.594267 5.056997 3.782058 4.690654 4.751562 2.412265 4.641744 2.777436 1.387531 5.305500 4.524547 2.417035 0.000000 6.627973 6.674392 3.466412 1.335777 2.185415 1.311406 3.191404 4.402563 2.504076 3.649844 5.657843 4.546895 3.841549 6.625266 6.186566 5.430403 4.846984 0.000000 2.696587 6.619404 4.884416 7.022099 7.580573 8.842675 4.680135 3.774366 5.863003 4.637952 2.425230 4.559339 5.292833 1.384192 2.778174 5.145246 5.815595 7.858777 0.000000 4.490912 6.396056 4.270600 7.024163 7.762276 8.451104 4.646547 3.782921 6.107543 4.522028 2.412623 5.014969 4.571832 2.754537 1.386745 5.500504 5.103228 7.488186 2.403570 0.000000 5.872921 1.342117 5.037744 4.976695 4.715899 5.669552 4.247159 5.160809 5.076618 2.756456 5.003321 2.378052 2.379592 5.322943 5.107691 1.381843 1.379755 5.532990 5.729330 5.524464 0.000000 3.984447 6.610777 5.096342 7.574188 8.193241 9.192095 5.174102 4.274801 6.537157 4.999975 2.791628 5.138998 5.305022 2.388205 2.403282 5.558134 5.719653 8.234227 1.387042 1.386877 5.821615 0.000000 7.259450 6.056947 5.015578 2.063386 1.308325 1.347242 4.249533 5.676918 3.451409 4.130829 6.762602 4.479005 4.343744 7.476155 7.380889 4.994721 4.866823 2.075725 8.629781 8.545736 5.152771 9.111514 0.000000 2.915014 7.463906 2.112176 4.064763 5.108182 5.986939 2.199972 1.089791 2.718613 3.501924 2.186905 4.191015 4.468332 2.857776 3.291087 5.517349 5.735300 4.739899 4.181013 4.485094 6.147116 4.840931 6.098721 0.000000 4.486168 7.421413 2.591429 2.077506 3.207439 3.977605 2.152350 2.688134 1.090393 3.468822 4.145419 4.173576 4.415260 4.858659 5.127771 5.493850 5.680698 2.778497 6.232441 6.443360 6.105732 6.912530 4.092485 2.461310 0.000000 3.804513 6.407041 3.347656 2.051258 2.492013 4.190190 2.150834 3.032686 1.088934 2.883951 4.167722 2.997871 4.118029 4.500579 5.311859 4.271308 5.124849 3.323595 5.805907 6.457207 5.160499 6.666417 3.734202 3.072962 1.758550 0.000000 3.135472 4.470999 4.039172 3.706862 3.633085 5.490800 2.704810 3.427085 3.053508 2.152743 3.659401 1.082774 3.385455 3.542402 4.652272 2.129758 3.860141 4.886025 4.458139 5.384826 3.356290 5.302715 4.786464 3.982540 3.990389 2.549604 0.000000 5.830014 4.473400 2.556632 3.700656 4.316926 4.234451 2.724030 3.501834 3.790009 2.149403 3.824960 3.384766 1.081716 4.941776 3.627872 3.861473 2.132369 3.644363 5.728840 4.629434 3.356954 5.590128 4.555161 4.490775 4.430736 4.554302 4.288076 0.000000 4.839387 6.341493 2.555410 5.584344 6.523202 6.784650 3.418856 2.723035 4.845119 3.611043 2.139826 4.634502 3.470668 3.368333 1.081691 5.374730 4.408071 5.773810 3.859854 2.141544 5.255541 3.382192 7.134073 3.528846 5.062473 5.503676 5.149812 3.111284 0.000000 5.086969 2.592274 5.803711 5.328532 4.833148 6.481730 4.644060 5.454448 5.167514 3.397875 5.285589 2.151172 3.861754 5.096203 5.826447 1.081976 3.394185 6.282495 5.483163 6.169163 2.145523 6.010760 5.617427 6.226693 6.214170 4.796804 2.461987 4.943370 6.294702 0.000000 7.076673 2.592737 4.893128 5.318372 5.357337 5.449893 4.656059 5.505935 5.631299 3.395891 5.408885 3.859498 2.152401 6.158340 5.057107 3.394554 1.082098 5.368096 6.566678 5.534749 2.143633 6.277009 5.411302 6.566856 6.503809 6.099514 4.942170 2.464434 4.784442 4.282498 0.000000 6.792702 7.284241 3.136279 2.127705 3.212495 2.140152 3.310256 4.252047 2.836797 4.015774 5.538671 5.113587 4.105331 6.641973 5.950115 6.074687 5.245191 1.078985 7.875466 7.295077 6.103918 8.155357 3.133906 4.519365 2.786892 3.824783 5.471500 3.648552 5.408319 6.996619 5.682385 0.000000 2.837353 7.076054 5.832082 7.721516 8.176370 9.613320 5.481276 4.633157 6.533270 5.399451 3.401860 5.084360 6.145145 2.144802 3.859642 5.571839 6.566512 8.657888 1.081508 3.387130 6.287806 2.149353 9.288516 4.919184 6.914390 6.317520 4.823497 6.677413 4.941322 5.711838 7.352486 8.744017 0.000000 5.572583 6.705187 4.904063 7.731160 8.481222 8.970604 5.435579 4.649700 6.926576 5.227193 3.388682 5.804043 5.015177 3.836231 2.140092 6.152224 5.415205 8.057862 3.384763 1.081705 5.957755 2.145266 9.155850 5.378761 7.255924 7.363559 6.291374 4.935329 2.461184 6.850910 5.645652 7.801610 4.283119 0.000000 4.834271 7.066728 6.153291 8.607904 9.175574 10.188657 6.228162 5.356590 7.593707 5.953404 3.873472 5.993418 6.171166 3.368198 3.386250 6.242824 6.421640 9.266495 2.137808 2.148001 6.442634 1.081851 10.082313 5.903411 7.989089 7.687943 6.163921 6.472640 4.278629 6.593094 6.894535 9.197766 2.469266 2.478804 0.000000 8.042387 6.138763 6.032383 3.103193 2.089056 2.139855 5.204712 6.654489 4.436876 4.897493 7.665554 5.046061 5.027331 8.305588 8.267393 5.324421 5.299574 3.117597 9.404444 9.369790 5.430198 9.891102 1.079034 7.103513 5.115173 4.574441 5.356224 5.321391 8.045255 5.812484 5.768227 4.146948 10.013269 9.962173 10.823854 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3478804 0.1917342 0.1565739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.215392 0.000000 4.455730 6.389002 0.000000 5.770366 6.347102 3.163544 0.000000 6.388363 5.835855 4.276817 1.359716 0.000000 7.900210 7.026042 4.557661 2.189881 2.257898 0.000000 3.797585 5.618815 1.442409 2.459391 3.336165 4.306496 0.000000 3.039426 6.508204 1.437393 3.753666 4.761943 5.567096 1.481483 0.000000 4.369206 6.428267 2.484660 1.458276 2.460843 3.608741 1.519107 2.570831 0.000000 4.275622 4.120518 2.490628 3.009510 3.339027 4.544024 1.498395 2.588978 2.564479 0.000000 2.742051 6.257530 2.500518 5.041157 5.885146 6.789044 2.592150 1.490163 3.906194 3.023047 0.000000 4.005192 3.625598 3.733584 3.744692 3.696166 5.394581 2.504923 3.404695 3.208007 1.397894 3.574362 0.000000 5.489776 3.627079 2.894256 3.581724 3.812609 4.480715 2.513397 3.474898 3.577543 1.394806 3.721723 2.415114 0.000000 1.770625 6.557647 3.776718 5.890660 6.596785 7.815554 3.510920 2.510057 4.620247 3.779453 1.397461 3.832197 4.667759 0.000000 4.030387 6.168249 2.890479 5.749347 6.575678 7.188812 3.390571 2.518277 4.850752 3.508684 1.397269 4.233713 3.687605 2.394284 0.000000 5.056647 2.363875 4.881431 4.771217 4.425940 6.085175 3.789289 4.669740 4.494766 2.422300 4.591181 1.391903 2.796177 4.746092 4.979711 0.000000 6.309439 2.363410 4.271132 4.642115 4.521653 5.282858 3.796365 4.724374 4.767647 2.421453 4.711579 2.795683 1.394028 5.451920 4.525477 2.433379 0.000000 6.809199 7.020070 3.408499 1.345607 2.210385 1.325511 3.250937 4.382492 2.526130 3.841625 5.692336 4.821169 4.016747 6.733902 6.183242 5.755114 5.093499 0.000000 2.723361 6.781761 4.930071 7.161770 7.787746 9.015627 4.752840 3.799353 5.950878 4.752023 2.438561 4.661004 5.435358 1.389893 2.789576 5.269134 5.974320 7.985373 0.000000 4.536935 6.400008 4.278076 7.043351 7.768654 8.472483 4.659671 3.798468 6.130561 4.533587 2.426813 4.995459 4.609270 2.766520 1.392416 5.479046 5.131573 7.521349 2.415077 0.000000 6.092518 1.365246 5.058577 5.115508 4.763860 6.006122 4.253576 5.175555 5.103400 2.755273 5.045634 2.382580 2.382984 5.453288 5.076294 1.385694 1.383795 5.836942 5.872900 5.518319 0.000000 4.021599 6.702725 5.125552 7.662980 8.309717 9.304551 5.220654 4.297901 6.597126 5.067961 2.807844 5.181947 5.404659 2.398641 2.413484 5.612508 5.825069 8.326433 1.393752 1.393784 5.899776 0.000000 7.612834 6.291175 4.921656 2.094645 1.321501 1.361503 4.271354 5.686402 3.497058 4.223854 6.824905 4.751694 4.313285 7.678238 7.341872 5.303936 4.908560 2.102168 8.847197 8.553715 5.347879 9.238136 0.000000 2.921529 7.497365 2.125656 4.030762 5.136460 5.917435 2.202543 1.088152 2.715343 3.514824 2.191354 4.193577 4.491371 2.858766 3.317338 5.528475 5.761966 4.646926 4.194358 4.516679 6.158136 4.867493 6.091772 0.000000 4.500982 7.471273 2.612915 2.080364 3.263410 3.986490 2.150743 2.656459 1.090243 3.484085 4.120507 4.190192 4.438302 4.846641 5.108351 5.521631 5.714191 2.756817 6.225985 6.431014 6.130399 6.905704 4.138608 2.395223 0.000000 4.061965 6.374663 3.387130 2.066159 2.545322 4.227228 2.155290 3.100881 1.089485 2.851368 4.254509 2.991290 4.059798 4.660563 5.352340 4.252702 5.067027 3.339473 5.963063 6.520367 5.108915 6.780058 3.790418 3.161241 1.775148 0.000000 3.322366 4.502358 4.061373 3.914615 3.904618 5.812666 2.708733 3.413649 3.112481 2.156433 3.652371 1.084138 3.398989 3.615025 4.599084 2.143101 3.879820 5.140181 4.529838 5.351188 3.366905 5.321554 5.119367 3.969303 3.991117 2.584119 0.000000 6.003233 4.506553 2.561991 3.631214 4.098700 4.212238 2.716673 3.530211 3.757100 2.148472 3.898475 3.395697 1.082899 5.063282 3.661847 3.879058 2.148171 3.710444 5.861489 4.688868 3.368341 5.696519 4.376136 4.504980 4.437896 4.477134 4.292940 0.000000 4.879593 6.250022 2.510805 5.481042 6.365736 6.651124 3.362298 2.710009 4.795998 3.526387 2.138094 4.532820 3.395643 3.373127 1.082899 5.266829 4.323436 5.691332 3.872427 2.155049 5.146500 3.398352 6.962424 3.548089 5.026757 5.480394 5.048434 3.067550 0.000000 5.312593 2.593774 5.843355 5.565902 5.087644 6.922130 4.670377 5.471902 5.240958 3.413770 5.310600 2.167072 3.879050 5.211200 5.779002 1.083135 3.405227 6.637452 5.601949 6.135236 2.144847 6.052479 6.011094 6.246204 6.254056 4.808468 2.493299 4.961927 6.185613 0.000000 7.300957 2.594503 4.930187 5.367495 5.230453 5.640667 4.679672 5.553988 5.647721 3.412210 5.494481 3.878613 2.168420 6.312652 5.081144 3.405859 1.083171 5.602262 6.736002 5.584369 2.143613 6.399454 5.383631 6.607154 6.549765 6.038281 4.962716 2.500292 4.727762 4.283965 0.000000 6.874209 7.684912 3.119393 2.132256 3.237033 2.155547 3.394045 4.217559 2.849023 4.247485 5.557046 5.380327 4.383032 6.694782 5.971575 6.405175 5.586553 1.078971 7.949698 7.343898 6.457253 8.227583 3.160593 4.374348 2.731178 3.823721 5.683331 3.868426 5.390634 7.338139 6.044339 0.000000 2.846796 7.291271 5.883352 7.898362 8.449362 9.836999 5.565914 4.657960 6.638080 5.536558 3.413916 5.221927 6.311440 2.148286 3.872407 5.743160 6.760177 8.814613 1.082921 3.401805 6.477844 2.159599 9.576335 4.925621 6.908098 6.500726 4.932451 6.826662 4.955207 5.886921 7.555138 8.827745 0.000000 5.620857 6.655579 4.900727 7.717472 8.429238 8.947705 5.433632 4.664732 6.933269 5.210067 3.404751 5.755025 5.016103 3.850458 2.147831 6.090923 5.397567 8.066415 3.398174 1.083948 5.904889 2.153167 9.100783 5.416606 7.244536 7.402130 6.235528 4.967681 2.481245 6.774775 5.649285 7.848750 4.300546 0.000000 4.868450 7.167434 6.183148 8.706184 9.303216 10.316876 6.277023 5.381835 7.657920 6.024089 3.891811 6.040784 6.274679 3.380203 3.398837 6.302981 6.533969 9.371040 2.145155 2.156672 6.529520 1.083978 10.224009 5.932827 7.984723 7.805518 6.188305 6.584308 4.299432 6.639318 7.025021 9.281308 2.481777 2.488698 0.000000 8.447090 6.353718 5.923336 3.135608 2.101858 2.154585 5.216418 6.665361 4.484600 4.964520 7.730648 5.319643 4.944111 8.533323 8.211330 5.641195 5.281575 3.144275 9.650486 9.364226 5.601853 10.026634 1.079406 7.109679 5.170527 4.639418 5.715685 5.083044 7.839640 6.242280 5.657240 4.174343 10.346979 9.879193 10.976975 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3345529 0.1863298 0.1499321 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= 614 611 612 614 614 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2024.3348644467 36 36 36 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 -0.0407903214 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 615 A 592 A 592 949 615 85 85 2023.1260162652 36 36 36 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 -0.0408246074 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 615 A 592 A 592 949 615 85 85 2021.7401212360 36 36 36 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 -0.0407665959 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 615 A 592 A 592 949 615 85 85 2022.4915566241 36 36 36 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 -0.0407912225 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 615 A 592 A 592 949 615 85 85 2022.7383487576 36 36 36 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 -0.0407962122 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 615 A 592 A 592 949 615 85 85 2022.6482966610 36 36 36 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 -0.0407893404 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 615 A 592 A 592 949 615 85 85 2022.2696688163 36 36 36 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 -0.0407687185 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 615 A 592 A 592 949 615 85 85 2021.8970030177 36 36 36 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 -0.0407503747 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 615 A 592 A 592 949 615 85 85 2021.8057736122 36 36 36 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 -0.0407503447 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 615 A 592 A 592 949 615 85 85 2021.7546695394 36 36 36 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 -0.0407501704 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 615 A 592 A 592 949 615 85 85 2021.6387246049 36 36 36 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 -0.0407458449 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 615 A 592 A 592 949 615 85 85 2021.5543052459 36 36 36 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 -0.0407431827 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 615 A 592 A 592 949 615 85 85 2021.4645889790 36 36 36 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 -0.0407405268 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 615 A 592 A 592 949 615 85 85 2021.4228049703 36 36 36 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 -0.0407390289 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 615 A 592 A 592 949 615 85 85 2021.4002053828 36 36 36 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 -0.0407379012 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= 592 RedAO= T EigKep= 1.11D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.05D-07 NBFU= 590 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= 613 611 611 612 613 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1454.99836155835 -1455.18879582610 -0.190434267748 -1455.42150643192 -0.232710605818 -1455.44683010804 -0.025323676123 -1455.45574836888 -0.008918260836 -1455.45621538165 -0.000467012770 -1455.45626540963 -0.000050027981 -1455.45626952390 -0.000004114269 -1455.45626968279 -0.000000158891 -1455.45626972249 -0.000000039702 -1455.45626972420 -0.000000001715 -1455.45626972463 -0.000000000421 -1455.45626972456 0.000000000063 -1455.45626972481 -0.000000000245 -1455.45626972472 0.000000000084 -1455.45626972 15 1.451011583513e+03 -7.509212686956e+03 2.555732154400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. -2.00365048e+00 -9.33079538e-01 -9.63678745e-02 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 17 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009106271 -0.002365447 0.011538779 -0.011052258 0.010233433 0.004961454 0.002049587 0.004404593 -0.023784153 0.001106609 -0.010936619 -0.004506598 -0.002670861 0.001808538 0.018669973 0.003487013 0.012500756 -0.008905436 0.002237832 0.005428781 0.012106186 -0.000427815 -0.012322827 0.006059510 0.002568504 -0.008540928 0.003240309 0.000512366 0.000053888 0.000373004 0.002093335 -0.000972001 -0.001828959 0.001662082 -0.003246674 0.003862877 0.000718674 0.000389918 -0.004893916 -0.004637260 0.000266955 -0.003950772 -0.000405478 0.001758591 -0.004843187 -0.000999960 0.000227608 0.005099541 -0.002564191 0.003090559 -0.003711182 0.001664105 -0.009018997 -0.013137142 -0.002370765 -0.002539984 0.003756089 -0.003031021 0.000717750 -0.003719399 0.007627406 -0.007132048 -0.003169495 -0.004639478 -0.001594740 0.000726003 0.001379607 0.016471139 0.005995796 -0.000142665 0.000680916 0.000096997 -0.000782301 -0.000223593 -0.001729910 -0.001037890 0.000672413 0.000719777 0.000941526 -0.000442492 -0.000050466 0.001134303 -0.001163750 -0.000623179 0.001624094 0.000925782 -0.000295151 -0.001105224 0.000955225 0.000687150 -0.001139531 0.001081335 0.000378394 -0.000545606 -0.000843132 0.000296204 0.000323850 -0.000389478 0.001211407 -0.001189542 0.000180046 -0.001165326 -0.001479625 -0.000548675 0.000261720 -0.000015691 0.000433159 0.000273098 0.023784153 0.005476978 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.46034942436 -1455.46035086302 -0.000001438656 -1455.46035085132 0.000000011702 -1455.46035088888 -0.000000037566 -1455.46035088987 -0.000000000984 -1455.46035089008 -0.000000000215 -1455.46035088995 0.000000000136 -1455.46035088994 0.000000000010 -1455.46035089000 -0.000000000060 -1455.46035089 9 1.450328471195e+03 -7.457371786967e+03 2.530227032610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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) PT184630.200S Thu Jul 8 22:19:05 2021 -2.03433259e+00 -9.03965677e-01 1.23121494e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1455.4603509 4.725E-9 4.066E-6 4.0769928,-7.1804003,3.1034075,-2.8376022,5.8970485,1.0817025 C01 [X(C17H13Cl1F1N3O1)] -0.5076306 -2.167515 0.0021027 0.000002284 -0.000004248 -0.000009252 0.000005709 -0.000006987 0.000011037 -0.000001837 0.000000898 0.000000627 0.000001036 -0.000003725 0.000000518 0.000001313 -0.000000157 0.000001217 -0.000002346 0.000001717 0.000002156 -0.000002795 0.000004503 -0.000001440 -0.000001935 0.000007266 -0.000009293 0.000000401 -0.000002599 -0.000007230 0.000002094 -0.000001764 0.000001266 -0.000001977 -0.000000874 -0.000005079 0.000002584 -0.000003677 0.000002911 -0.000003087 0.000002393 0.000004219 0.000002972 -0.000002291 -0.000004271 -0.000001552 0.000003643 -0.000000561 0.000004475 -0.000006031 0.000004416 0.000000862 -0.000000956 0.000008006 -0.000003353 0.000003107 -0.000002807 0.000001424 -0.000001555 -0.000005761 -0.000002903 0.000002320 -0.000000326 -0.000002341 0.000000600 0.000010772 0.000001030 0.000001122 -0.000003659 -0.000001150 0.000004526 0.000003716 -0.000000661 0.000000983 -0.000007356 -0.000000363 0.000001078 -0.000007103 0.000001311 -0.000002623 -0.000003973 0.000003863 -0.000005697 -0.000000690 -0.000002564 0.000003979 0.000004466 -0.000003062 0.000005517 -0.000000894 0.000004672 -0.000007179 0.000006513 -0.000001896 0.000002090 0.000010838 -0.000003337 0.000005005 -0.000002672 0.000003366 -0.000004100 -0.000005119 -0.000002979 0.000004398 0.000000576 0.000000323 -0.000000060 -0.000001138 0.000000420 -0.000000623 0.000005369 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RR CONF2 octanol EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization epoxiconazole_RR CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/epoxiconazole_RR/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7706 1.3652 1.4424 1.4374 1.3597 1.4583 1.3456 1.3215 1.3255 1.3615 1.4815 1.5191 1.4984 1.4902 1.0882 1.0902 1.0895 1.3979 1.3948 1.3975 1.3973 1.3919 1.0841 1.394 1.0829 1.3899 1.3924 1.0829 1.3857 1.0831 1.3838 1.0832 1.079 1.3938 1.0829 1.3938 1.0839 1.084 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.6406 109.5801 128.5192 102.7372 102.9431 114.0407 115.7436 117.9074 120.6426 116.393 117.3165 113.9175 121.4524 117.1715 115.5236 111.3687 108.5716 107.4993 109.9351 110.341 109.0541 119.6964 120.5798 119.7186 120.7087 121.3859 117.8991 120.5165 120.1142 119.3689 120.5158 119.7232 119.7606 119.4195 118.5162 122.0579 120.8995 118.5525 120.5478 118.1374 121.7269 120.1356 118.1539 121.6683 120.1777 110.1347 122.7694 127.0956 119.0139 120.1202 120.8647 120.0464 119.7834 120.17 118.4737 118.5692 122.9571 120.0822 119.418 120.4996 114.6014 121.8706 123.5271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 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-0.1783 -0.176 179.91 179.5932 -0.3208 179.0224 -0.5908 -0.0575 -179.6707 0.2493 -179.9107 -179.5638 0.2762 -179.9822 0.1113 0.1441 -179.7624 -179.7887 0.1178 0.1267 -179.9669 -0.083 -179.9126 179.5272 -0.3024 -0.0117 179.8161 -179.851 -0.0233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00206 0.00318 0.00523 0.00750 0.01447 0.01485 0.01702 0.01727 0.01748 0.01757 0.01968 0.02039 0.02196 0.02282 0.02330 0.02340 0.02496 0.02554 0.02657 0.02735 0.02813 0.02956 0.03014 0.03126 0.03285 0.03658 0.03678 0.04201 0.05038 0.05774 0.07321 0.08244 0.09216 0.10388 0.10696 0.10845 0.10849 0.10865 0.11524 0.11634 0.11664 0.12111 0.12141 0.12242 0.12319 0.12522 0.13045 0.15030 0.16877 0.17327 0.18014 0.18515 0.18791 0.19258 0.19294 0.19320 0.21017 0.21120 0.21689 0.22551 0.23155 0.23614 0.24643 0.25326 0.27331 0.28577 0.29264 0.29774 0.30822 0.32178 0.33330 0.34015 0.34315 0.34917 0.34987 0.35417 0.35603 0.35711 0.35835 0.36027 0.36077 0.36221 0.36396 0.36618 0.36875 0.37052 0.37265 0.40224 0.41096 0.41788 0.42600 0.43265 0.44308 0.46314 0.46918 0.46983 0.47122 0.49700 0.50501 0.51373 0.55331 Angle between quadratic step and forces= 76.88 degrees. 1 2 0.00015006 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.34600 2.57994 2.72576 2.71628 2.56949 2.75574 2.54283 2.49728 2.50485 2.57287 2.79960 2.87070 2.83156 2.81600 2.05631 2.06026 2.05883 2.64164 2.63580 2.64082 2.64046 2.63031 2.04872 2.63433 2.04638 2.62652 2.63128 2.04638 2.61858 2.04683 2.61499 2.04690 2.03896 2.63381 2.04642 2.63387 2.04836 2.04842 2.03978 2.12303 1.91253 2.24308 1.79310 1.79670 1.99039 2.02011 2.05787 2.10561 2.03144 2.04756 1.98824 2.11974 2.04503 2.01627 1.94375 1.89493 1.87622 1.91873 1.92581 1.90335 2.08910 2.10451 2.08948 2.10676 2.11858 2.05773 2.10341 2.09639 2.08338 2.10340 2.08956 2.09022 2.08426 2.06850 2.13031 2.11009 2.06913 2.10396 2.06189 2.12454 2.09676 2.06218 2.12351 2.09750 1.92221 2.14273 2.21824 2.07718 2.09649 2.10949 2.09520 2.09061 2.09736 2.06776 2.06942 2.14601 2.09583 2.08424 2.10311 2.00017 2.12704 2.15595 -3.05719 -0.00966 1.68173 -2.48651 -0.42978 -1.34652 0.76843 2.82517 0.01097 -3.13385 3.05018 -0.09464 0.00547 -3.13027 -0.00705 3.13794 0.00081 3.13645 2.65632 0.00604 -0.03064 -2.68092 1.42186 -0.67914 -2.77911 2.57650 0.47550 -1.62447 -1.00050 -3.10149 1.08172 2.69015 -0.46600 1.51063 -1.64552 -1.18290 1.94413 -2.91398 0.21141 -1.71093 1.41445 0.94691 -2.21090 3.13117 -0.01456 0.00401 3.14147 -3.12691 0.01870 0.00012 -3.13745 0.00552 3.13091 -3.12042 0.00498 -3.13244 0.00596 -0.00661 3.13178 -0.00497 3.13438 3.14072 -0.00311 -0.00307 3.14002 3.13449 -0.00560 3.12453 -0.01031 -0.00100 -3.13585 0.00435 -3.14003 -3.13398 0.00482 -3.14128 0.00194 0.00252 -3.13745 -3.13790 0.00206 0.00221 -3.14102 -0.00145 -3.14007 3.13334 -0.00528 -0.00020 3.13838 -3.13899 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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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0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00014 -0.00014 -0.00014 -0.00007 -0.00007 -0.00006 0.00001 -0.00001 -0.00006 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00007 -0.00007 -0.00007 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00010 -0.00004 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 -0.00014 -0.00015 -0.00012 -0.00013 -0.00015 -0.00017 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00014 -0.00014 -0.00014 -0.00007 -0.00007 -0.00006 0.00001 -0.00001 -0.00006 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00007 -0.00007 -0.00007 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00010 -0.00004 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 -0.00014 -0.00015 -0.00012 -0.00013 -0.00015 -0.00017 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 3.34599 2.57993 2.72576 2.71626 2.56950 2.75573 2.54283 2.49728 2.50485 2.57287 2.79960 2.87069 2.83154 2.81600 2.05631 2.06026 2.05883 2.64164 2.63580 2.64082 2.64045 2.63031 2.04872 2.63433 2.04638 2.62652 2.63129 2.04638 2.61858 2.04683 2.61499 2.04690 2.03896 2.63381 2.04643 2.63387 2.04836 2.04842 2.03978 2.12304 1.91253 2.24306 1.79310 1.79670 1.99038 2.02011 2.05785 2.10561 2.03146 2.04759 1.98824 2.11976 2.04501 2.01625 1.94375 1.89492 1.87622 1.91873 1.92581 1.90336 2.08909 2.10452 2.08949 2.10676 2.11859 2.05773 2.10341 2.09639 2.08339 2.10340 2.08956 2.09022 2.08427 2.06850 2.13031 2.11009 2.06913 2.10396 2.06189 2.12454 2.09676 2.06218 2.12351 2.09749 1.92221 2.14273 2.21824 2.07719 2.09649 2.10949 2.09520 2.09062 2.09736 2.06776 2.06943 2.14600 2.09583 2.08423 2.10312 2.00017 2.12705 2.15596 -3.05713 -0.00967 1.68158 -2.48665 -0.42991 -1.34658 0.76837 2.82510 0.01098 -3.13385 3.05013 -0.09471 0.00547 -3.13026 -0.00706 3.13795 0.00082 3.13644 2.65630 0.00605 -0.03066 -2.68091 1.42179 -0.67920 -2.77918 2.57640 0.47542 -1.62456 -1.00060 -3.10159 1.08162 2.69011 -0.46601 1.51060 -1.64553 -1.18292 1.94414 -2.91412 0.21125 -1.71105 1.41432 0.94675 -2.21106 3.13119 -0.01455 0.00400 3.14145 -3.12694 0.01868 0.00012 -3.13745 0.00551 3.13090 -3.12041 0.00498 -3.13243 0.00597 -0.00662 3.13178 -0.00497 3.13438 3.14074 -0.00310 -0.00307 3.14002 3.13450 -0.00559 3.12453 -0.01031 -0.00100 -3.13584 0.00436 -3.14002 -3.13398 0.00482 -3.14128 0.00194 0.00252 -3.13744 -3.13790 0.00205 0.00221 -3.14102 -0.00145 -3.14007 3.13334 -0.00528 -0.00021 3.13838 -3.13900 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000643 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.693930e-10 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 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7706 1.3652 1.4424 1.4374 1.3597 1.4583 1.3456 1.3215 1.3255 1.3615 1.4815 1.5191 1.4984 1.4902 1.0882 1.0902 1.0895 1.3979 1.3948 1.3975 1.3973 1.3919 1.0841 1.394 1.0829 1.3899 1.3924 1.0829 1.3857 1.0831 1.3838 1.0832 1.079 1.3938 1.0829 1.3938 1.0839 1.084 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.6406 109.5801 128.5192 102.7372 102.9431 114.0407 115.7436 117.9074 120.6426 116.393 117.3165 113.9175 121.4524 117.1715 115.5236 111.3687 108.5716 107.4993 109.9351 110.341 109.0541 119.6964 120.5798 119.7186 120.7087 121.3859 117.8991 120.5165 120.1142 119.3689 120.5158 119.7232 119.7606 119.4195 118.5162 122.0579 120.8995 118.5525 120.5478 118.1374 121.7269 120.1356 118.1539 121.6683 120.1777 110.1347 122.7694 127.0956 119.0139 120.1202 120.8647 120.0464 119.7834 120.17 118.4737 118.5692 122.9571 120.0822 119.418 120.4996 114.6014 121.8706 123.5271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 -175.164 -0.5535 96.3558 -142.4664 -24.6243 -77.1498 44.028 161.8701 0.6287 -179.5561 174.7626 -5.4222 0.3136 -179.3513 -0.404 179.7908 0.0467 179.7052 152.1961 0.3462 -1.7554 -153.6053 81.4666 -38.9116 -159.2311 147.6224 27.2442 -93.0753 -57.3243 -177.7025 61.9779 154.1344 -26.6998 86.5527 -94.2814 -67.7753 111.3906 -166.9585 12.1127 -98.029 81.0422 54.2537 -126.6751 179.4026 -0.8341 0.2295 179.9928 -179.159 1.0717 0.0067 -179.7626 0.3161 179.388 -178.7867 0.2851 -179.4753 0.3414 -0.3789 179.4378 -0.2848 179.5868 179.9502 -0.1783 -0.176 179.91 179.5932 -0.3208 179.0224 -0.5908 -0.0575 -179.6707 0.2493 -179.9107 -179.5638 0.2762 -179.9822 0.1113 0.1441 -179.7624 -179.7887 0.1178 0.1267 -179.9669 -0.083 -179.9126 179.5272 -0.3024 -0.0117 179.8161 -179.851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2021.4002053828 36 36 36 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 -0.0407379012 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.215392 0.000000 4.455730 6.389002 0.000000 5.770366 6.347102 3.163544 0.000000 6.388363 5.835855 4.276817 1.359716 0.000000 7.900210 7.026042 4.557661 2.189881 2.257898 0.000000 3.797585 5.618815 1.442409 2.459391 3.336165 4.306496 0.000000 3.039426 6.508204 1.437393 3.753666 4.761943 5.567096 1.481483 0.000000 4.369206 6.428267 2.484660 1.458276 2.460843 3.608741 1.519107 2.570831 0.000000 4.275622 4.120518 2.490628 3.009510 3.339027 4.544024 1.498395 2.588978 2.564479 0.000000 2.742051 6.257530 2.500518 5.041157 5.885146 6.789044 2.592150 1.490163 3.906194 3.023047 0.000000 4.005192 3.625598 3.733584 3.744692 3.696166 5.394581 2.504923 3.404695 3.208007 1.397894 3.574362 0.000000 5.489776 3.627079 2.894256 3.581724 3.812609 4.480715 2.513397 3.474898 3.577543 1.394806 3.721723 2.415114 0.000000 1.770625 6.557647 3.776718 5.890660 6.596785 7.815554 3.510920 2.510057 4.620247 3.779453 1.397461 3.832197 4.667759 0.000000 4.030387 6.168249 2.890479 5.749347 6.575678 7.188812 3.390571 2.518277 4.850752 3.508684 1.397269 4.233713 3.687605 2.394284 0.000000 5.056647 2.363875 4.881431 4.771217 4.425940 6.085175 3.789289 4.669740 4.494766 2.422300 4.591181 1.391903 2.796177 4.746092 4.979711 0.000000 6.309439 2.363410 4.271132 4.642115 4.521653 5.282858 3.796365 4.724374 4.767647 2.421453 4.711579 2.795683 1.394028 5.451920 4.525477 2.433379 0.000000 6.809199 7.020070 3.408499 1.345607 2.210385 1.325511 3.250937 4.382492 2.526130 3.841625 5.692336 4.821169 4.016747 6.733902 6.183242 5.755114 5.093499 0.000000 2.723361 6.781761 4.930071 7.161770 7.787746 9.015627 4.752840 3.799353 5.950878 4.752023 2.438561 4.661004 5.435358 1.389893 2.789576 5.269134 5.974320 7.985373 0.000000 4.536935 6.400008 4.278076 7.043351 7.768654 8.472483 4.659671 3.798468 6.130561 4.533587 2.426813 4.995459 4.609270 2.766520 1.392416 5.479046 5.131573 7.521349 2.415077 0.000000 6.092518 1.365246 5.058577 5.115508 4.763860 6.006122 4.253576 5.175555 5.103400 2.755273 5.045634 2.382580 2.382984 5.453288 5.076294 1.385694 1.383795 5.836942 5.872900 5.518319 0.000000 4.021599 6.702725 5.125552 7.662980 8.309717 9.304551 5.220654 4.297901 6.597126 5.067961 2.807844 5.181947 5.404659 2.398641 2.413484 5.612508 5.825069 8.326433 1.393752 1.393784 5.899776 0.000000 7.612834 6.291175 4.921656 2.094645 1.321501 1.361503 4.271354 5.686402 3.497058 4.223854 6.824905 4.751694 4.313285 7.678238 7.341872 5.303936 4.908560 2.102168 8.847197 8.553715 5.347879 9.238136 0.000000 2.921529 7.497365 2.125656 4.030762 5.136460 5.917435 2.202543 1.088152 2.715343 3.514824 2.191354 4.193577 4.491371 2.858766 3.317338 5.528475 5.761966 4.646926 4.194358 4.516679 6.158136 4.867493 6.091772 0.000000 4.500982 7.471273 2.612915 2.080364 3.263410 3.986490 2.150743 2.656459 1.090243 3.484085 4.120507 4.190192 4.438302 4.846641 5.108351 5.521631 5.714191 2.756817 6.225985 6.431014 6.130399 6.905704 4.138608 2.395223 0.000000 4.061965 6.374663 3.387130 2.066159 2.545322 4.227228 2.155290 3.100881 1.089485 2.851368 4.254509 2.991290 4.059798 4.660563 5.352340 4.252702 5.067027 3.339473 5.963063 6.520367 5.108915 6.780058 3.790418 3.161241 1.775148 0.000000 3.322366 4.502358 4.061373 3.914615 3.904618 5.812666 2.708733 3.413649 3.112481 2.156433 3.652371 1.084138 3.398989 3.615025 4.599084 2.143101 3.879820 5.140181 4.529838 5.351188 3.366905 5.321554 5.119367 3.969303 3.991117 2.584119 0.000000 6.003233 4.506553 2.561991 3.631214 4.098700 4.212238 2.716673 3.530211 3.757100 2.148472 3.898475 3.395697 1.082899 5.063282 3.661847 3.879058 2.148171 3.710444 5.861489 4.688868 3.368341 5.696519 4.376136 4.504980 4.437896 4.477134 4.292940 0.000000 4.879593 6.250022 2.510805 5.481042 6.365736 6.651124 3.362298 2.710009 4.795998 3.526387 2.138094 4.532820 3.395643 3.373127 1.082899 5.266829 4.323436 5.691332 3.872427 2.155049 5.146500 3.398352 6.962424 3.548089 5.026757 5.480394 5.048434 3.067550 0.000000 5.312593 2.593774 5.843355 5.565902 5.087644 6.922130 4.670377 5.471902 5.240958 3.413770 5.310600 2.167072 3.879050 5.211200 5.779002 1.083135 3.405227 6.637452 5.601949 6.135236 2.144847 6.052479 6.011094 6.246204 6.254056 4.808468 2.493299 4.961927 6.185613 0.000000 7.300957 2.594503 4.930187 5.367495 5.230453 5.640667 4.679672 5.553988 5.647721 3.412210 5.494481 3.878613 2.168420 6.312652 5.081144 3.405859 1.083171 5.602262 6.736002 5.584369 2.143613 6.399454 5.383631 6.607154 6.549765 6.038281 4.962716 2.500292 4.727762 4.283965 0.000000 6.874209 7.684912 3.119393 2.132256 3.237033 2.155547 3.394045 4.217559 2.849023 4.247485 5.557046 5.380327 4.383032 6.694782 5.971575 6.405175 5.586553 1.078971 7.949698 7.343898 6.457253 8.227583 3.160593 4.374348 2.731178 3.823721 5.683331 3.868426 5.390634 7.338139 6.044339 0.000000 2.846796 7.291271 5.883352 7.898362 8.449362 9.836999 5.565914 4.657960 6.638080 5.536558 3.413916 5.221927 6.311440 2.148286 3.872407 5.743160 6.760177 8.814613 1.082921 3.401805 6.477844 2.159599 9.576335 4.925621 6.908098 6.500726 4.932451 6.826662 4.955207 5.886921 7.555138 8.827745 0.000000 5.620857 6.655579 4.900727 7.717472 8.429238 8.947705 5.433632 4.664732 6.933269 5.210067 3.404751 5.755025 5.016103 3.850458 2.147831 6.090923 5.397567 8.066415 3.398174 1.083948 5.904889 2.153167 9.100783 5.416606 7.244536 7.402130 6.235528 4.967681 2.481245 6.774775 5.649285 7.848750 4.300546 0.000000 4.868450 7.167434 6.183148 8.706184 9.303216 10.316876 6.277023 5.381835 7.657920 6.024089 3.891811 6.040784 6.274679 3.380203 3.398837 6.302981 6.533969 9.371040 2.145155 2.156672 6.529520 1.083978 10.224009 5.932827 7.984723 7.805518 6.188305 6.584308 4.299432 6.639318 7.025021 9.281308 2.481777 2.488698 0.000000 8.447090 6.353718 5.923336 3.135608 2.101858 2.154585 5.216418 6.665361 4.484600 4.964520 7.730648 5.319643 4.944111 8.533323 8.211330 5.641195 5.281575 3.144275 9.650486 9.364226 5.601853 10.026634 1.079406 7.109679 5.170527 4.639418 5.715685 5.083044 7.839640 6.242280 5.657240 4.174343 10.346979 9.879193 10.976975 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3345529 0.1863298 0.1499321 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= 592 RedAO= T EigKep= 1.11D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.05D-07 NBFU= 590 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= 613 611 611 612 613 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.46035089007 -1455.46035089 1 1.450328471004e+03 -7.457371785790e+03 2.530227031623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.29D-14 1.00D-09 XBig12= 2.57D+02 5.07D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 4.78D+01 9.12D-01. 108 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 4.15D-01 4.08D-02. 108 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 1.85D-03 3.06D-03. 108 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 5.11D-06 1.68D-04. 107 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 9.75D-09 8.46D-06. 47 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 1.62D-11 2.91D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 2.46D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 697 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.119 -7.016 288.906 -18.869 -10.591 311.968 327.463 -8.172 336.168 -31.636 -12.902 384.128 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT122991.600S Fri Jul 9 00:27:28 2021 -2.03433260e+00 -9.03965506e-01 1.23117091e-02 3.06118817e+02 -7.01584077e+00 2.88906044e+02 -1.88693943e+01 -1.05912779e+01 3.11968270e+02 -14.8719 -8.2228 -0.0008 0.0016 0.0019 6.3724 15.0032 25.4617 32.1518 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6709 25.1661 32.1482 40.8100 43.7389 53.7747 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0.0841002 -0.2386583 -0.0669088 -0.1237013 0.0866319 -0.0334444 -0.1764462 0.0200977 0.0350572 -0.0210114 -0.1373616 -0.0219125 0.1754261 -0.1654682 -0.1645678 0.1837183 0.1734992 -0.1128953 0.2557979 0.6987645 -0.2767936 -0.2386748 -0.3687806 0.3080095 -0.234663 0.0347394 -0.1273873 0.0326231 -0.1153298 -0.0393036 -0.1280991 -0.0236 -0.1335369 -0.0121413 -0.0053988 0.080724 0.0128767 -0.1290408 -0.0731817 0.062398 -0.0645165 -0.0197997 1.0198642 -0.8494803 -0.3819003 -0.8162299 0.8838182 0.2714868 -0.364635 0.2639661 0.5592293 0.0351465 0.0378907 -0.0149116 0.0267541 -0.1132863 -0.0874174 0.0610915 -0.0642822 -0.0069884 0.0304552 -0.0024498 -0.1711135 -0.0311438 0.3032392 0.1045584 -0.1083651 0.1374237 0.6031946 -0.0709229 0.0060393 -0.0038404 0.0133976 -0.0662896 0.0329743 0.0504009 0.0188071 0.0933404 -0.0394272 0.0609959 0.0522032 -0.0221547 -0.0432237 0.0031399 0.0673581 -0.0474433 0.0916499 0.0929791 -0.0799831 -0.0126059 -0.0672536 0.0378498 -0.0329487 -0.000546 0.0374994 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0.000002280 -0.000004248 -0.000009257 0.000005713 -0.000006991 0.000011037 -0.000001841 0.000000896 0.000000641 0.000001030 -0.000003715 0.000000516 0.000001317 -0.000000171 0.000001204 -0.000002344 0.000001723 0.000002150 -0.000002767 0.000004502 -0.000001459 -0.000001928 0.000007273 -0.000009329 0.000000405 -0.000002591 -0.000007231 0.000002092 -0.000001766 0.000001260 -0.000001981 -0.000000866 -0.000005103 0.000002573 -0.000003673 0.000002920 -0.000003097 0.000002406 0.000004221 0.000003000 -0.000002305 -0.000004216 -0.000001560 0.000003641 -0.000000565 0.000004467 -0.000006022 0.000004415 0.000000867 -0.000000961 0.000008008 -0.000003357 0.000003089 -0.000002793 0.000001406 -0.000001558 -0.000005762 -0.000002900 0.000002322 -0.000000328 -0.000002346 0.000000605 0.000010767 0.000001026 0.000001124 -0.000003664 -0.000001152 0.000004529 0.000003724 -0.000000661 0.000000981 -0.000007353 -0.000000365 0.000001078 -0.000007102 0.000001310 -0.000002624 -0.000003971 0.000003866 -0.000005701 -0.000000687 -0.000002564 0.000003978 0.000004469 -0.000003062 0.000005516 -0.000000891 0.000004673 -0.000007180 0.000006514 -0.000001893 0.000002087 0.000010841 -0.000003337 0.000005008 -0.000002672 0.000003365 -0.000004103 -0.000005115 -0.000002977 0.000004397 0.000000579 0.000000323 -0.000000061 -0.000001137 0.000000421 -0.000000620 0.000005369 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/octanol/CONF #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 epoxiconazole_RR CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 615 A 592 A 592 949 615 85 85 2021.4002053828 36 36 36 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 -0.0407379012 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.215392 0.000000 4.455730 6.389002 0.000000 5.770366 6.347102 3.163544 0.000000 6.388363 5.835855 4.276817 1.359716 0.000000 7.900210 7.026042 4.557661 2.189881 2.257898 0.000000 3.797585 5.618815 1.442409 2.459391 3.336165 4.306496 0.000000 3.039426 6.508204 1.437393 3.753666 4.761943 5.567096 1.481483 0.000000 4.369206 6.428267 2.484660 1.458276 2.460843 3.608741 1.519107 2.570831 0.000000 4.275622 4.120518 2.490628 3.009510 3.339027 4.544024 1.498395 2.588978 2.564479 0.000000 2.742051 6.257530 2.500518 5.041157 5.885146 6.789044 2.592150 1.490163 3.906194 3.023047 0.000000 4.005192 3.625598 3.733584 3.744692 3.696166 5.394581 2.504923 3.404695 3.208007 1.397894 3.574362 0.000000 5.489776 3.627079 2.894256 3.581724 3.812609 4.480715 2.513397 3.474898 3.577543 1.394806 3.721723 2.415114 0.000000 1.770625 6.557647 3.776718 5.890660 6.596785 7.815554 3.510920 2.510057 4.620247 3.779453 1.397461 3.832197 4.667759 0.000000 4.030387 6.168249 2.890479 5.749347 6.575678 7.188812 3.390571 2.518277 4.850752 3.508684 1.397269 4.233713 3.687605 2.394284 0.000000 5.056647 2.363875 4.881431 4.771217 4.425940 6.085175 3.789289 4.669740 4.494766 2.422300 4.591181 1.391903 2.796177 4.746092 4.979711 0.000000 6.309439 2.363410 4.271132 4.642115 4.521653 5.282858 3.796365 4.724374 4.767647 2.421453 4.711579 2.795683 1.394028 5.451920 4.525477 2.433379 0.000000 6.809199 7.020070 3.408499 1.345607 2.210385 1.325511 3.250937 4.382492 2.526130 3.841625 5.692336 4.821169 4.016747 6.733902 6.183242 5.755114 5.093499 0.000000 2.723361 6.781761 4.930071 7.161770 7.787746 9.015627 4.752840 3.799353 5.950878 4.752023 2.438561 4.661004 5.435358 1.389893 2.789576 5.269134 5.974320 7.985373 0.000000 4.536935 6.400008 4.278076 7.043351 7.768654 8.472483 4.659671 3.798468 6.130561 4.533587 2.426813 4.995459 4.609270 2.766520 1.392416 5.479046 5.131573 7.521349 2.415077 0.000000 6.092518 1.365246 5.058577 5.115508 4.763860 6.006122 4.253576 5.175555 5.103400 2.755273 5.045634 2.382580 2.382984 5.453288 5.076294 1.385694 1.383795 5.836942 5.872900 5.518319 0.000000 4.021599 6.702725 5.125552 7.662980 8.309717 9.304551 5.220654 4.297901 6.597126 5.067961 2.807844 5.181947 5.404659 2.398641 2.413484 5.612508 5.825069 8.326433 1.393752 1.393784 5.899776 0.000000 7.612834 6.291175 4.921656 2.094645 1.321501 1.361503 4.271354 5.686402 3.497058 4.223854 6.824905 4.751694 4.313285 7.678238 7.341872 5.303936 4.908560 2.102168 8.847197 8.553715 5.347879 9.238136 0.000000 2.921529 7.497365 2.125656 4.030762 5.136460 5.917435 2.202543 1.088152 2.715343 3.514824 2.191354 4.193577 4.491371 2.858766 3.317338 5.528475 5.761966 4.646926 4.194358 4.516679 6.158136 4.867493 6.091772 0.000000 4.500982 7.471273 2.612915 2.080364 3.263410 3.986490 2.150743 2.656459 1.090243 3.484085 4.120507 4.190192 4.438302 4.846641 5.108351 5.521631 5.714191 2.756817 6.225985 6.431014 6.130399 6.905704 4.138608 2.395223 0.000000 4.061965 6.374663 3.387130 2.066159 2.545322 4.227228 2.155290 3.100881 1.089485 2.851368 4.254509 2.991290 4.059798 4.660563 5.352340 4.252702 5.067027 3.339473 5.963063 6.520367 5.108915 6.780058 3.790418 3.161241 1.775148 0.000000 3.322366 4.502358 4.061373 3.914615 3.904618 5.812666 2.708733 3.413649 3.112481 2.156433 3.652371 1.084138 3.398989 3.615025 4.599084 2.143101 3.879820 5.140181 4.529838 5.351188 3.366905 5.321554 5.119367 3.969303 3.991117 2.584119 0.000000 6.003233 4.506553 2.561991 3.631214 4.098700 4.212238 2.716673 3.530211 3.757100 2.148472 3.898475 3.395697 1.082899 5.063282 3.661847 3.879058 2.148171 3.710444 5.861489 4.688868 3.368341 5.696519 4.376136 4.504980 4.437896 4.477134 4.292940 0.000000 4.879593 6.250022 2.510805 5.481042 6.365736 6.651124 3.362298 2.710009 4.795998 3.526387 2.138094 4.532820 3.395643 3.373127 1.082899 5.266829 4.323436 5.691332 3.872427 2.155049 5.146500 3.398352 6.962424 3.548089 5.026757 5.480394 5.048434 3.067550 0.000000 5.312593 2.593774 5.843355 5.565902 5.087644 6.922130 4.670377 5.471902 5.240958 3.413770 5.310600 2.167072 3.879050 5.211200 5.779002 1.083135 3.405227 6.637452 5.601949 6.135236 2.144847 6.052479 6.011094 6.246204 6.254056 4.808468 2.493299 4.961927 6.185613 0.000000 7.300957 2.594503 4.930187 5.367495 5.230453 5.640667 4.679672 5.553988 5.647721 3.412210 5.494481 3.878613 2.168420 6.312652 5.081144 3.405859 1.083171 5.602262 6.736002 5.584369 2.143613 6.399454 5.383631 6.607154 6.549765 6.038281 4.962716 2.500292 4.727762 4.283965 0.000000 6.874209 7.684912 3.119393 2.132256 3.237033 2.155547 3.394045 4.217559 2.849023 4.247485 5.557046 5.380327 4.383032 6.694782 5.971575 6.405175 5.586553 1.078971 7.949698 7.343898 6.457253 8.227583 3.160593 4.374348 2.731178 3.823721 5.683331 3.868426 5.390634 7.338139 6.044339 0.000000 2.846796 7.291271 5.883352 7.898362 8.449362 9.836999 5.565914 4.657960 6.638080 5.536558 3.413916 5.221927 6.311440 2.148286 3.872407 5.743160 6.760177 8.814613 1.082921 3.401805 6.477844 2.159599 9.576335 4.925621 6.908098 6.500726 4.932451 6.826662 4.955207 5.886921 7.555138 8.827745 0.000000 5.620857 6.655579 4.900727 7.717472 8.429238 8.947705 5.433632 4.664732 6.933269 5.210067 3.404751 5.755025 5.016103 3.850458 2.147831 6.090923 5.397567 8.066415 3.398174 1.083948 5.904889 2.153167 9.100783 5.416606 7.244536 7.402130 6.235528 4.967681 2.481245 6.774775 5.649285 7.848750 4.300546 0.000000 4.868450 7.167434 6.183148 8.706184 9.303216 10.316876 6.277023 5.381835 7.657920 6.024089 3.891811 6.040784 6.274679 3.380203 3.398837 6.302981 6.533969 9.371040 2.145155 2.156672 6.529520 1.083978 10.224009 5.932827 7.984723 7.805518 6.188305 6.584308 4.299432 6.639318 7.025021 9.281308 2.481777 2.488698 0.000000 8.447090 6.353718 5.923336 3.135608 2.101858 2.154585 5.216418 6.665361 4.484600 4.964520 7.730648 5.319643 4.944111 8.533323 8.211330 5.641195 5.281575 3.144275 9.650486 9.364226 5.601853 10.026634 1.079406 7.109679 5.170527 4.639418 5.715685 5.083044 7.839640 6.242280 5.657240 4.174343 10.346979 9.879193 10.976975 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3345529 0.1863298 0.1499321 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= 592 RedAO= T EigKep= 1.11D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.05D-07 NBFU= 590 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= 613 612 612 612 613 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.46035088994 -1455.46035088996 -0.000000000025 -1455.46035089 2 1.450328471145e+03 -7.457371785742e+03 2.530227031434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. PT1858.300S Fri Jul 9 00:29:28 2021 GINC-COPERNICIO PAULAPLA 09-Jul-2021 0 Wavefunction epoxiconazole_RR CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4603509 RMSD=4.634e-09 Dipole=-0.5076307,-2.167515,0.0021026 Quadrupole=4.0769931,-7.1804009,3.1034078,-2.837603,5.8970492,1.081703 PG=C01 [X(C17H13Cl1F1N3O1)] 0 0.103304323 -3.2061965841 1.7617717418 0 -2.9609539109 3.3126796085 1.3416965853 0 0.9605784924 -0.6465872632 -1.7832259762 0 2.8631835286 1.4141127193 -0.3197981538 0 2.7563633649 2.4725312089 0.5270596788 0 3.4596759634 3.1548024792 -1.5071381289 0 1.0357769375 -0.2296714145 -0.4044333288 0 0.712208904 -1.629815451 -0.7645633407 0 2.4451593224 0.0737896687 0.0743564212 0 -0.0391262535 0.709660526 0.0510067723 0 -0.6753534248 -2.1611449224 -0.6507798281 0 -0.395471622 0.7515048194 1.4020713499 0 -0.6750297356 1.5547871407 -0.858317842 0 -1.0657276493 -2.9038571358 0.4667553425 0 -1.6305660676 -1.9196813443 -1.6415494806 0 -1.3829403042 1.626369302 1.8458171784 0 -1.662686196 2.4405380325 -0.4301890837 0 3.2752017976 1.8423422598 -1.5270753415 0 -2.3556150128 -3.4020044774 0.6076186972 0 -2.9273502858 -2.4119478592 -1.5197040358 0 -1.9917199978 2.4516052283 0.9138725438 0 -3.2899804198 -3.1525091613 -0.3960033812 0 3.1281909468 3.4899779592 -0.2298497307 0 1.5063678268 -2.3662169902 -0.6592153877 0 3.1449505101 -0.646868542 -0.3494054536 0 2.4953461401 0.0213845109 1.1614225596 0 0.0945569111 0.0973947719 2.1143690844 0 -0.40175916 1.5197146853 -1.9055823437 0 -1.3420131363 -1.3374063306 -2.5077842263 0 -1.6790057433 1.6704202321 2.8867712298 0 -2.167466432 3.1060093129 -1.119829522 0 3.4241715153 1.1768562387 -2.3632064566 0 -2.6257433607 -3.9693804539 1.4895675559 0 -3.6535471214 -2.215013173 -2.2999592637 0 -4.2982589473 -3.5367073068 -0.2922026514 0 3.1662726607 4.4993758651 0.1506533491 Gaussian 16 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/octanol/CONF #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 epoxiconazole_RR CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 615 A 592 A 592 949 615 85 85 2021.4002053828 36 36 36 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 -0.0407379012 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.215392 0.000000 4.455730 6.389002 0.000000 5.770366 6.347102 3.163544 0.000000 6.388363 5.835855 4.276817 1.359716 0.000000 7.900210 7.026042 4.557661 2.189881 2.257898 0.000000 3.797585 5.618815 1.442409 2.459391 3.336165 4.306496 0.000000 3.039426 6.508204 1.437393 3.753666 4.761943 5.567096 1.481483 0.000000 4.369206 6.428267 2.484660 1.458276 2.460843 3.608741 1.519107 2.570831 0.000000 4.275622 4.120518 2.490628 3.009510 3.339027 4.544024 1.498395 2.588978 2.564479 0.000000 2.742051 6.257530 2.500518 5.041157 5.885146 6.789044 2.592150 1.490163 3.906194 3.023047 0.000000 4.005192 3.625598 3.733584 3.744692 3.696166 5.394581 2.504923 3.404695 3.208007 1.397894 3.574362 0.000000 5.489776 3.627079 2.894256 3.581724 3.812609 4.480715 2.513397 3.474898 3.577543 1.394806 3.721723 2.415114 0.000000 1.770625 6.557647 3.776718 5.890660 6.596785 7.815554 3.510920 2.510057 4.620247 3.779453 1.397461 3.832197 4.667759 0.000000 4.030387 6.168249 2.890479 5.749347 6.575678 7.188812 3.390571 2.518277 4.850752 3.508684 1.397269 4.233713 3.687605 2.394284 0.000000 5.056647 2.363875 4.881431 4.771217 4.425940 6.085175 3.789289 4.669740 4.494766 2.422300 4.591181 1.391903 2.796177 4.746092 4.979711 0.000000 6.309439 2.363410 4.271132 4.642115 4.521653 5.282858 3.796365 4.724374 4.767647 2.421453 4.711579 2.795683 1.394028 5.451920 4.525477 2.433379 0.000000 6.809199 7.020070 3.408499 1.345607 2.210385 1.325511 3.250937 4.382492 2.526130 3.841625 5.692336 4.821169 4.016747 6.733902 6.183242 5.755114 5.093499 0.000000 2.723361 6.781761 4.930071 7.161770 7.787746 9.015627 4.752840 3.799353 5.950878 4.752023 2.438561 4.661004 5.435358 1.389893 2.789576 5.269134 5.974320 7.985373 0.000000 4.536935 6.400008 4.278076 7.043351 7.768654 8.472483 4.659671 3.798468 6.130561 4.533587 2.426813 4.995459 4.609270 2.766520 1.392416 5.479046 5.131573 7.521349 2.415077 0.000000 6.092518 1.365246 5.058577 5.115508 4.763860 6.006122 4.253576 5.175555 5.103400 2.755273 5.045634 2.382580 2.382984 5.453288 5.076294 1.385694 1.383795 5.836942 5.872900 5.518319 0.000000 4.021599 6.702725 5.125552 7.662980 8.309717 9.304551 5.220654 4.297901 6.597126 5.067961 2.807844 5.181947 5.404659 2.398641 2.413484 5.612508 5.825069 8.326433 1.393752 1.393784 5.899776 0.000000 7.612834 6.291175 4.921656 2.094645 1.321501 1.361503 4.271354 5.686402 3.497058 4.223854 6.824905 4.751694 4.313285 7.678238 7.341872 5.303936 4.908560 2.102168 8.847197 8.553715 5.347879 9.238136 0.000000 2.921529 7.497365 2.125656 4.030762 5.136460 5.917435 2.202543 1.088152 2.715343 3.514824 2.191354 4.193577 4.491371 2.858766 3.317338 5.528475 5.761966 4.646926 4.194358 4.516679 6.158136 4.867493 6.091772 0.000000 4.500982 7.471273 2.612915 2.080364 3.263410 3.986490 2.150743 2.656459 1.090243 3.484085 4.120507 4.190192 4.438302 4.846641 5.108351 5.521631 5.714191 2.756817 6.225985 6.431014 6.130399 6.905704 4.138608 2.395223 0.000000 4.061965 6.374663 3.387130 2.066159 2.545322 4.227228 2.155290 3.100881 1.089485 2.851368 4.254509 2.991290 4.059798 4.660563 5.352340 4.252702 5.067027 3.339473 5.963063 6.520367 5.108915 6.780058 3.790418 3.161241 1.775148 0.000000 3.322366 4.502358 4.061373 3.914615 3.904618 5.812666 2.708733 3.413649 3.112481 2.156433 3.652371 1.084138 3.398989 3.615025 4.599084 2.143101 3.879820 5.140181 4.529838 5.351188 3.366905 5.321554 5.119367 3.969303 3.991117 2.584119 0.000000 6.003233 4.506553 2.561991 3.631214 4.098700 4.212238 2.716673 3.530211 3.757100 2.148472 3.898475 3.395697 1.082899 5.063282 3.661847 3.879058 2.148171 3.710444 5.861489 4.688868 3.368341 5.696519 4.376136 4.504980 4.437896 4.477134 4.292940 0.000000 4.879593 6.250022 2.510805 5.481042 6.365736 6.651124 3.362298 2.710009 4.795998 3.526387 2.138094 4.532820 3.395643 3.373127 1.082899 5.266829 4.323436 5.691332 3.872427 2.155049 5.146500 3.398352 6.962424 3.548089 5.026757 5.480394 5.048434 3.067550 0.000000 5.312593 2.593774 5.843355 5.565902 5.087644 6.922130 4.670377 5.471902 5.240958 3.413770 5.310600 2.167072 3.879050 5.211200 5.779002 1.083135 3.405227 6.637452 5.601949 6.135236 2.144847 6.052479 6.011094 6.246204 6.254056 4.808468 2.493299 4.961927 6.185613 0.000000 7.300957 2.594503 4.930187 5.367495 5.230453 5.640667 4.679672 5.553988 5.647721 3.412210 5.494481 3.878613 2.168420 6.312652 5.081144 3.405859 1.083171 5.602262 6.736002 5.584369 2.143613 6.399454 5.383631 6.607154 6.549765 6.038281 4.962716 2.500292 4.727762 4.283965 0.000000 6.874209 7.684912 3.119393 2.132256 3.237033 2.155547 3.394045 4.217559 2.849023 4.247485 5.557046 5.380327 4.383032 6.694782 5.971575 6.405175 5.586553 1.078971 7.949698 7.343898 6.457253 8.227583 3.160593 4.374348 2.731178 3.823721 5.683331 3.868426 5.390634 7.338139 6.044339 0.000000 2.846796 7.291271 5.883352 7.898362 8.449362 9.836999 5.565914 4.657960 6.638080 5.536558 3.413916 5.221927 6.311440 2.148286 3.872407 5.743160 6.760177 8.814613 1.082921 3.401805 6.477844 2.159599 9.576335 4.925621 6.908098 6.500726 4.932451 6.826662 4.955207 5.886921 7.555138 8.827745 0.000000 5.620857 6.655579 4.900727 7.717472 8.429238 8.947705 5.433632 4.664732 6.933269 5.210067 3.404751 5.755025 5.016103 3.850458 2.147831 6.090923 5.397567 8.066415 3.398174 1.083948 5.904889 2.153167 9.100783 5.416606 7.244536 7.402130 6.235528 4.967681 2.481245 6.774775 5.649285 7.848750 4.300546 0.000000 4.868450 7.167434 6.183148 8.706184 9.303216 10.316876 6.277023 5.381835 7.657920 6.024089 3.891811 6.040784 6.274679 3.380203 3.398837 6.302981 6.533969 9.371040 2.145155 2.156672 6.529520 1.083978 10.224009 5.932827 7.984723 7.805518 6.188305 6.584308 4.299432 6.639318 7.025021 9.281308 2.481777 2.488698 0.000000 8.447090 6.353718 5.923336 3.135608 2.101858 2.154585 5.216418 6.665361 4.484600 4.964520 7.730648 5.319643 4.944111 8.533323 8.211330 5.641195 5.281575 3.144275 9.650486 9.364226 5.601853 10.026634 1.079406 7.109679 5.170527 4.639418 5.715685 5.083044 7.839640 6.242280 5.657240 4.174343 10.346979 9.879193 10.976975 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3345529 0.1863298 0.1499321 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= 592 RedAO= T EigKep= 1.11D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.05D-07 NBFU= 590 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= 613 612 612 612 613 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.46035088994 -1455.46035089 1 1.450328471673e+03 -7.457371787332e+03 2.530227032496e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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 5.0997 243.12 0.0080 0.000 82 87 -0.13087 83 87 -0.34940 83 88 0.11814 84 86 0.34231 84 87 0.11962 84 88 0.10954 84 89 0.12530 85 86 0.38835 85 87 0.10314 -1455.27293934 2 Singlet-A 5.1766 239.51 0.0091 0.000 82 88 -0.22484 82 89 0.19194 83 87 0.12372 83 89 -0.10515 84 86 -0.33364 85 86 0.42178 85 87 -0.12056 85 88 -0.14295 85 89 -0.18969 3 Singlet-A 5.3752 230.66 0.0328 0.000 84 86 -0.14441 84 87 -0.21895 85 86 0.10574 85 87 0.63517 4 Singlet-A 5.5667 222.72 0.0255 0.000 83 86 0.20928 83 88 0.10015 84 86 -0.26866 84 87 0.49852 84 88 0.20442 84 89 0.12837 85 86 -0.17686 85 87 0.13512 5 Singlet-A 5.5800 222.19 0.0029 0.000 82 88 0.10768 84 86 -0.24146 84 88 -0.10770 84 89 -0.17787 85 86 0.24640 85 87 -0.12116 85 88 0.37960 85 89 0.37680 6 Singlet-A 5.6294 220.25 0.0460 0.000 83 86 0.36753 83 87 0.16778 83 88 -0.11133 84 86 0.13764 84 87 0.18325 84 88 -0.28892 84 89 -0.14414 85 86 0.13169 85 88 -0.34619 85 89 0.13793 7 Singlet-A 5.7073 217.24 0.0203 0.000 82 86 -0.11094 83 87 -0.11757 84 86 -0.12316 84 87 -0.13396 84 89 0.42643 85 88 -0.25568 85 89 0.39914 8 Singlet-A 5.8072 213.50 0.1065 0.000 82 86 -0.20165 83 86 0.36707 83 87 -0.18592 83 88 -0.14724 83 89 -0.19110 84 86 -0.10961 84 87 -0.23226 84 88 0.32641 84 89 -0.13468 9 Singlet-A 5.8437 212.17 0.0345 0.000 82 86 0.43103 82 87 0.21607 83 86 0.19433 83 87 -0.24783 83 88 -0.16471 83 89 -0.12338 84 88 -0.23108 84 89 0.16868 85 89 -0.10730 10 Singlet-A 5.8643 211.42 0.0138 0.000 82 87 0.55256 83 86 -0.17577 83 87 -0.20343 84 88 0.13250 84 89 -0.19511 85 88 -0.16798 PT56855.800S Fri Jul 9 01:28:54 2021 GINC-COPERNICIO PAULAPLA 09-Jul-2021 0 Electronic spectrum epoxiconazole_RR CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4603509 RMSD=6.785e-09 PG=C01 [X(C17H13Cl1F1N3O1)] 0 0.103304323 -3.2061965841 1.7617717418 0 -2.9609539109 3.3126796085 1.3416965853 0 0.9605784924 -0.6465872632 -1.7832259762 0 2.8631835286 1.4141127193 -0.3197981538 0 2.7563633649 2.4725312089 0.5270596788 0 3.4596759634 3.1548024792 -1.5071381289 0 1.0357769375 -0.2296714145 -0.4044333288 0 0.712208904 -1.629815451 -0.7645633407 0 2.4451593224 0.0737896687 0.0743564212 0 -0.0391262535 0.709660526 0.0510067723 0 -0.6753534248 -2.1611449224 -0.6507798281 0 -0.395471622 0.7515048194 1.4020713499 0 -0.6750297356 1.5547871407 -0.858317842 0 -1.0657276493 -2.9038571358 0.4667553425 0 -1.6305660676 -1.9196813443 -1.6415494806 0 -1.3829403042 1.626369302 1.8458171784 0 -1.662686196 2.4405380325 -0.4301890837 0 3.2752017976 1.8423422598 -1.5270753415 0 -2.3556150128 -3.4020044774 0.6076186972 0 -2.9273502858 -2.4119478592 -1.5197040358 0 -1.9917199978 2.4516052283 0.9138725438 0 -3.2899804198 -3.1525091613 -0.3960033812 0 3.1281909468 3.4899779592 -0.2298497307 0 1.5063678268 -2.3662169902 -0.6592153877 0 3.1449505101 -0.646868542 -0.3494054536 0 2.4953461401 0.0213845109 1.1614225596 0 0.0945569111 0.0973947719 2.1143690844 0 -0.40175916 1.5197146853 -1.9055823437 0 -1.3420131363 -1.3374063306 -2.5077842263 0 -1.6790057433 1.6704202321 2.8867712298 0 -2.167466432 3.1060093129 -1.119829522 0 3.4241715153 1.1768562387 -2.3632064566 0 -2.6257433607 -3.9693804539 1.4895675559 0 -3.6535471214 -2.215013173 -2.2999592637 0 -4.2982589473 -3.5367073068 -0.2922026514 0 3.1662726607 4.4993758651 0.1506533491 Gaussian 16 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/octanol/CONF #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 epoxiconazole_RR CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1160 A 1022 A 1022 1494 1160 85 85 2021.4002053828 36 36 36 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 -0.0407379012 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.215392 0.000000 4.455730 6.389002 0.000000 5.770366 6.347102 3.163544 0.000000 6.388363 5.835855 4.276817 1.359716 0.000000 7.900210 7.026042 4.557661 2.189881 2.257898 0.000000 3.797585 5.618815 1.442409 2.459391 3.336165 4.306496 0.000000 3.039426 6.508204 1.437393 3.753666 4.761943 5.567096 1.481483 0.000000 4.369206 6.428267 2.484660 1.458276 2.460843 3.608741 1.519107 2.570831 0.000000 4.275622 4.120518 2.490628 3.009510 3.339027 4.544024 1.498395 2.588978 2.564479 0.000000 2.742051 6.257530 2.500518 5.041157 5.885146 6.789044 2.592150 1.490163 3.906194 3.023047 0.000000 4.005192 3.625598 3.733584 3.744692 3.696166 5.394581 2.504923 3.404695 3.208007 1.397894 3.574362 0.000000 5.489776 3.627079 2.894256 3.581724 3.812609 4.480715 2.513397 3.474898 3.577543 1.394806 3.721723 2.415114 0.000000 1.770625 6.557647 3.776718 5.890660 6.596785 7.815554 3.510920 2.510057 4.620247 3.779453 1.397461 3.832197 4.667759 0.000000 4.030387 6.168249 2.890479 5.749347 6.575678 7.188812 3.390571 2.518277 4.850752 3.508684 1.397269 4.233713 3.687605 2.394284 0.000000 5.056647 2.363875 4.881431 4.771217 4.425940 6.085175 3.789289 4.669740 4.494766 2.422300 4.591181 1.391903 2.796177 4.746092 4.979711 0.000000 6.309439 2.363410 4.271132 4.642115 4.521653 5.282858 3.796365 4.724374 4.767647 2.421453 4.711579 2.795683 1.394028 5.451920 4.525477 2.433379 0.000000 6.809199 7.020070 3.408499 1.345607 2.210385 1.325511 3.250937 4.382492 2.526130 3.841625 5.692336 4.821169 4.016747 6.733902 6.183242 5.755114 5.093499 0.000000 2.723361 6.781761 4.930071 7.161770 7.787746 9.015627 4.752840 3.799353 5.950878 4.752023 2.438561 4.661004 5.435358 1.389893 2.789576 5.269134 5.974320 7.985373 0.000000 4.536935 6.400008 4.278076 7.043351 7.768654 8.472483 4.659671 3.798468 6.130561 4.533587 2.426813 4.995459 4.609270 2.766520 1.392416 5.479046 5.131573 7.521349 2.415077 0.000000 6.092518 1.365246 5.058577 5.115508 4.763860 6.006122 4.253576 5.175555 5.103400 2.755273 5.045634 2.382580 2.382984 5.453288 5.076294 1.385694 1.383795 5.836942 5.872900 5.518319 0.000000 4.021599 6.702725 5.125552 7.662980 8.309717 9.304551 5.220654 4.297901 6.597126 5.067961 2.807844 5.181947 5.404659 2.398641 2.413484 5.612508 5.825069 8.326433 1.393752 1.393784 5.899776 0.000000 7.612834 6.291175 4.921656 2.094645 1.321501 1.361503 4.271354 5.686402 3.497058 4.223854 6.824905 4.751694 4.313285 7.678238 7.341872 5.303936 4.908560 2.102168 8.847197 8.553715 5.347879 9.238136 0.000000 2.921529 7.497365 2.125656 4.030762 5.136460 5.917435 2.202543 1.088152 2.715343 3.514824 2.191354 4.193577 4.491371 2.858766 3.317338 5.528475 5.761966 4.646926 4.194358 4.516679 6.158136 4.867493 6.091772 0.000000 4.500982 7.471273 2.612915 2.080364 3.263410 3.986490 2.150743 2.656459 1.090243 3.484085 4.120507 4.190192 4.438302 4.846641 5.108351 5.521631 5.714191 2.756817 6.225985 6.431014 6.130399 6.905704 4.138608 2.395223 0.000000 4.061965 6.374663 3.387130 2.066159 2.545322 4.227228 2.155290 3.100881 1.089485 2.851368 4.254509 2.991290 4.059798 4.660563 5.352340 4.252702 5.067027 3.339473 5.963063 6.520367 5.108915 6.780058 3.790418 3.161241 1.775148 0.000000 3.322366 4.502358 4.061373 3.914615 3.904618 5.812666 2.708733 3.413649 3.112481 2.156433 3.652371 1.084138 3.398989 3.615025 4.599084 2.143101 3.879820 5.140181 4.529838 5.351188 3.366905 5.321554 5.119367 3.969303 3.991117 2.584119 0.000000 6.003233 4.506553 2.561991 3.631214 4.098700 4.212238 2.716673 3.530211 3.757100 2.148472 3.898475 3.395697 1.082899 5.063282 3.661847 3.879058 2.148171 3.710444 5.861489 4.688868 3.368341 5.696519 4.376136 4.504980 4.437896 4.477134 4.292940 0.000000 4.879593 6.250022 2.510805 5.481042 6.365736 6.651124 3.362298 2.710009 4.795998 3.526387 2.138094 4.532820 3.395643 3.373127 1.082899 5.266829 4.323436 5.691332 3.872427 2.155049 5.146500 3.398352 6.962424 3.548089 5.026757 5.480394 5.048434 3.067550 0.000000 5.312593 2.593774 5.843355 5.565902 5.087644 6.922130 4.670377 5.471902 5.240958 3.413770 5.310600 2.167072 3.879050 5.211200 5.779002 1.083135 3.405227 6.637452 5.601949 6.135236 2.144847 6.052479 6.011094 6.246204 6.254056 4.808468 2.493299 4.961927 6.185613 0.000000 7.300957 2.594503 4.930187 5.367495 5.230453 5.640667 4.679672 5.553988 5.647721 3.412210 5.494481 3.878613 2.168420 6.312652 5.081144 3.405859 1.083171 5.602262 6.736002 5.584369 2.143613 6.399454 5.383631 6.607154 6.549765 6.038281 4.962716 2.500292 4.727762 4.283965 0.000000 6.874209 7.684912 3.119393 2.132256 3.237033 2.155547 3.394045 4.217559 2.849023 4.247485 5.557046 5.380327 4.383032 6.694782 5.971575 6.405175 5.586553 1.078971 7.949698 7.343898 6.457253 8.227583 3.160593 4.374348 2.731178 3.823721 5.683331 3.868426 5.390634 7.338139 6.044339 0.000000 2.846796 7.291271 5.883352 7.898362 8.449362 9.836999 5.565914 4.657960 6.638080 5.536558 3.413916 5.221927 6.311440 2.148286 3.872407 5.743160 6.760177 8.814613 1.082921 3.401805 6.477844 2.159599 9.576335 4.925621 6.908098 6.500726 4.932451 6.826662 4.955207 5.886921 7.555138 8.827745 0.000000 5.620857 6.655579 4.900727 7.717472 8.429238 8.947705 5.433632 4.664732 6.933269 5.210067 3.404751 5.755025 5.016103 3.850458 2.147831 6.090923 5.397567 8.066415 3.398174 1.083948 5.904889 2.153167 9.100783 5.416606 7.244536 7.402130 6.235528 4.967681 2.481245 6.774775 5.649285 7.848750 4.300546 0.000000 4.868450 7.167434 6.183148 8.706184 9.303216 10.316876 6.277023 5.381835 7.657920 6.024089 3.891811 6.040784 6.274679 3.380203 3.398837 6.302981 6.533969 9.371040 2.145155 2.156672 6.529520 1.083978 10.224009 5.932827 7.984723 7.805518 6.188305 6.584308 4.299432 6.639318 7.025021 9.281308 2.481777 2.488698 0.000000 8.447090 6.353718 5.923336 3.135608 2.101858 2.154585 5.216418 6.665361 4.484600 4.964520 7.730648 5.319643 4.944111 8.533323 8.211330 5.641195 5.281575 3.144275 9.650486 9.364226 5.601853 10.026634 1.079406 7.109679 5.170527 4.639418 5.715685 5.083044 7.839640 6.242280 5.657240 4.174343 10.346979 9.879193 10.976975 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3345529 0.1863298 0.1499321 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= 1022 RedAO= T EigKep= 1.01D-06 NBF= 1022 NBsUse= 1018 1.00D-06 EigRej= 7.97D-07 NBFU= 1018 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= 1148 1148 1148 1148 1148 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.46433853315 -1455.53320548388 -0.068866950732 -1455.53316717474 0.000038309136 -1455.53358988163 -0.000422706882 -1455.53363808375 -0.000048202128 -1455.53364275719 -0.000004673439 -1455.53364313981 -0.000000382612 -1455.53364318356 -0.000000043754 -1455.53364318858 -0.000000005023 -1455.53364318882 -0.000000000240 -1455.53364318859 0.000000000238 -1455.53364318880 -0.000000000215 -1455.53364318883 -0.000000000030 -1455.53364319 13 1.449967542481e+03 -7.457494646042e+03 2.530637528100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603308669 LenY= 6601961909 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. PT58523.500S Fri Jul 9 02:30:20 2021 GINC-COPERNICIO PAULAPLA 09-Jul-2021 0 Single Point epoxiconazole_RR CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.5336432 RMSD=2.281e-09 Dipole=-0.5201458,-2.1225608,-0.0109117 Quadrupole=3.9893043,-6.9383816,2.9490774,-2.9916212,5.6171005,1.2710627 PG=C01 [X(C17H13Cl1F1N3O1)] 0 0.103304323 -3.2061965841 1.7617717418 0 -2.9609539109 3.3126796085 1.3416965853 0 0.9605784924 -0.6465872632 -1.7832259762 0 2.8631835286 1.4141127193 -0.3197981538 0 2.7563633649 2.4725312089 0.5270596788 0 3.4596759634 3.1548024792 -1.5071381289 0 1.0357769375 -0.2296714145 -0.4044333288 0 0.712208904 -1.629815451 -0.7645633407 0 2.4451593224 0.0737896687 0.0743564212 0 -0.0391262535 0.709660526 0.0510067723 0 -0.6753534248 -2.1611449224 -0.6507798281 0 -0.395471622 0.7515048194 1.4020713499 0 -0.6750297356 1.5547871407 -0.858317842 0 -1.0657276493 -2.9038571358 0.4667553425 0 -1.6305660676 -1.9196813443 -1.6415494806 0 -1.3829403042 1.626369302 1.8458171784 0 -1.662686196 2.4405380325 -0.4301890837 0 3.2752017976 1.8423422598 -1.5270753415 0 -2.3556150128 -3.4020044774 0.6076186972 0 -2.9273502858 -2.4119478592 -1.5197040358 0 -1.9917199978 2.4516052283 0.9138725438 0 -3.2899804198 -3.1525091613 -0.3960033812 0 3.1281909468 3.4899779592 -0.2298497307 0 1.5063678268 -2.3662169902 -0.6592153877 0 3.1449505101 -0.646868542 -0.3494054536 0 2.4953461401 0.0213845109 1.1614225596 0 0.0945569111 0.0973947719 2.1143690844 0 -0.40175916 1.5197146853 -1.9055823437 0 -1.3420131363 -1.3374063306 -2.5077842263 0 -1.6790057433 1.6704202321 2.8867712298 0 -2.167466432 3.1060093129 -1.119829522 0 3.4241715153 1.1768562387 -2.3632064566 0 -2.6257433607 -3.9693804539 1.4895675559 0 -3.6535471214 -2.215013173 -2.2999592637 0 -4.2982589473 -3.5367073068 -0.2922026514 0 3.1662726607 4.4993758651 0.1506533491