Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization triflumizole_E CONF18 octanol EM64L-G16RevC.01 14-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950977/Gau-2940.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950977/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF18/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF18 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7321 1.3364 1.3387 1.3436 1.3834 1.4129 1.4007 1.3812 1.3678 1.2573 1.3854 1.2959 1.3731 1.5077 1.0993 1.1 1.5134 1.0992 1.0981 1.3992 1.3931 1.5208 1.0934 1.0931 1.3888 1.4956 1.3807 1.0818 1.3819 1.0809 1.3554 1.0762 1.0923 1.0896 1.0909 1.0775 1.3857 1.0817 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.7164 127.8893 125.5704 106.5291 127.2827 105.9094 116.906 114.3115 128.7765 109.2945 111.941 112.379 108.8665 107.8201 106.3858 108.7638 110.5456 110.1806 110.3201 110.062 106.9627 121.4745 119.5376 118.6305 113.8735 109.0505 107.2906 110.0411 109.798 106.4942 120.3826 119.6834 119.9183 121.051 119.2312 119.7111 119.7066 120.7945 119.4987 105.4244 123.5937 130.9817 111.3423 111.735 110.8801 107.9617 107.4686 107.2496 111.6416 121.8986 126.4597 106.7302 106.4329 112.3398 106.4851 112.2523 112.1732 119.4844 119.8109 120.7034 119.5173 119.823 120.6581 110.4955 121.9087 127.5957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 158.6226 -80.6879 38.9664 -174.5594 64.1758 -53.8389 -177.4266 1.7603 1.1858 -179.6273 178.9008 -0.9227 0.0781 -179.7454 -178.9677 1.1384 -0.1099 179.9961 179.8388 0.7893 -92.6088 94.3496 0.0927 179.9808 -0.0405 179.8244 175.1505 52.6031 -62.4206 -5.7796 -128.327 116.6493 -62.9534 60.3658 175.3315 58.4494 -178.2313 -63.2656 176.2531 -60.4277 54.538 -176.3379 5.1076 -3.235 178.2105 176.3094 -4.6372 3.0697 -177.8769 -60.5939 60.2163 179.8031 176.6274 -62.5624 57.0244 59.722 -179.4678 -59.881 1.2028 -178.6598 179.754 -0.1086 -177.7735 -57.4816 62.3753 3.6652 123.9571 -116.186 -0.852 178.7412 -179.9009 -0.3077 -179.3831 1.0815 0.4812 -179.0541 -0.0253 -179.8805 179.78 -0.0753 179.2025 -1.2635 -0.387 179.147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 627 A 604 A 965 627 2216.9517906166 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.26D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-07 NBFU= 602 Berny optimization. local minimum Step number 16 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00331 0.00620 0.00631 0.00751 0.01060 0.01628 0.01668 0.01909 0.02065 0.02152 0.02253 0.02270 0.02282 0.02296 0.02300 0.02305 0.02353 0.02376 0.02468 0.02522 0.03055 0.03700 0.04151 0.04932 0.04994 0.05401 0.05562 0.05621 0.05639 0.06249 0.07405 0.07631 0.08564 0.10543 0.11147 0.11366 0.11564 0.12427 0.13430 0.13839 0.15557 0.15992 0.15994 0.15998 0.16003 0.16007 0.16011 0.16030 0.16057 0.20168 0.22013 0.22344 0.22532 0.23007 0.23402 0.24035 0.24494 0.24566 0.24915 0.24973 0.24997 0.25005 0.25034 0.25269 0.26153 0.27052 0.30118 0.30523 0.30991 0.31160 0.32060 0.33375 0.33735 0.33771 0.33915 0.34009 0.34458 0.34469 0.34603 0.34772 0.35185 0.35795 0.35797 0.35904 0.36204 0.36309 0.36513 0.41122 0.43387 0.43878 0.44520 0.46104 0.46678 0.46815 0.47320 0.47888 0.48209 0.48448 0.49172 0.51070 0.53234 0.55421 0.56615 0.58254 0.65464 0.70580 0.89727 -8.38147914e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33493 2.55583 2.56879 2.57510 2.64855 2.70992 2.67640 2.63629 2.60931 2.39155 2.64025 2.47033 2.62226 2.86449 2.07772 2.07810 2.87096 2.07826 2.07553 2.65877 2.64585 2.89074 2.06993 2.07059 2.63594 2.83571 2.62141 2.04679 2.61982 2.04313 2.57235 2.03306 2.07026 2.06360 2.06725 2.03545 2.62947 2.04632 2.03913 1.99164 2.23673 2.19076 1.85560 2.21044 1.84768 2.04073 1.99066 2.25157 1.92105 1.94209 1.94480 1.90132 1.87622 1.87633 1.88792 1.91195 1.90605 1.93844 1.93179 1.88753 2.12434 2.08557 2.06813 1.98043 1.89241 1.87702 1.92135 1.92199 1.86663 2.10564 2.09201 2.08493 2.11247 2.07463 2.09564 2.08201 2.09956 2.10159 1.84438 2.14988 2.28892 1.93680 1.93857 1.93642 1.88584 1.88272 1.88124 1.94871 2.12212 2.21236 1.85655 1.85223 1.96870 1.84752 1.96352 1.96593 2.08242 2.09767 2.10304 2.08262 2.08680 2.11377 1.92841 2.12422 2.23056 2.81787 -1.35581 0.73809 -3.04270 1.12526 -0.93903 -3.08031 0.04048 0.04414 -3.11826 3.12835 -0.00946 0.00130 -3.13651 -3.13028 0.01137 -0.00274 3.13891 -3.13170 0.03434 -1.60688 1.64518 0.00295 -3.13871 -0.00208 3.13948 3.07842 0.94462 -1.08359 -0.08704 -2.22084 2.03414 -1.10618 1.03421 3.04687 0.99256 3.13295 -1.13757 3.08947 -1.05332 0.95934 -3.09565 0.08365 -0.06345 3.11584 3.09580 -0.07752 0.06111 -3.11221 -1.06148 1.03672 3.12886 3.09738 -1.08760 1.00454 1.04345 -3.14154 -1.04940 0.02294 -3.11178 3.12698 -0.00773 3.13890 -1.04401 1.04251 0.03456 2.13483 -2.06183 -0.01813 3.11145 -3.12761 0.00196 -3.12306 0.02170 0.01164 -3.12678 0.00043 -3.14113 3.13782 -0.00374 3.12052 -0.02425 -0.00902 3.12940 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 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-0.00002 -0.00001 0.00004 0.00001 0.00004 0.00001 0.00017 0.00015 0.00019 0.00017 0.00015 0.00018 0.00006 0.00004 -0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00008 0.00001 -0.00004 0.00005 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00004 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00007 0.00005 -0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00006 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00013 0.00014 0.00017 0.00018 0.00002 -0.00001 -0.00002 -0.00004 0.00005 -0.00002 0.00009 0.00001 -0.00001 -0.00002 0.00007 0.00007 -0.00012 -0.00003 0.00010 0.00005 0.00003 0.00006 0.00009 0.00004 0.00007 0.00010 0.00013 0.00018 0.00017 0.00016 0.00021 0.00019 0.00014 0.00019 0.00017 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00004 0.00004 0.00005 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 0.00004 0.00001 0.00018 0.00016 0.00020 0.00017 0.00016 0.00019 0.00005 0.00004 -0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00005 0.00001 -0.00003 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 3.33494 2.55581 2.56879 2.57511 2.64853 2.70992 2.67641 2.63630 2.60932 2.39154 2.64026 2.47033 2.62227 2.86448 2.07775 2.07810 2.87096 2.07827 2.07554 2.65878 2.64584 2.89074 2.06994 2.07059 2.63594 2.83575 2.62142 2.04679 2.61983 2.04313 2.57236 2.03306 2.07027 2.06359 2.06726 2.03545 2.62947 2.04632 2.03913 1.99160 2.23673 2.19076 1.85560 2.21041 1.84767 2.04074 1.99067 2.25154 1.92105 1.94210 1.94482 1.90125 1.87628 1.87631 1.88796 1.91196 1.90603 1.93843 1.93179 1.88753 2.12435 2.08555 2.06814 1.98043 1.89243 1.87700 1.92138 1.92197 1.86662 2.10563 2.09204 2.08491 2.11247 2.07464 2.09565 2.08202 2.09955 2.10159 1.84437 2.14988 2.28892 1.93680 1.93857 1.93642 1.88583 1.88272 1.88125 1.94872 2.12212 2.21235 1.85654 1.85222 1.96868 1.84753 1.96353 1.96594 2.08242 2.09767 2.10304 2.08262 2.08680 2.11376 1.92841 2.12421 2.23056 2.81794 -1.35583 0.73808 -3.04268 1.12525 -0.93901 -3.08018 0.04062 0.04431 -3.11807 3.12837 -0.00946 0.00128 -3.13655 -3.13023 0.01135 -0.00265 3.13892 -3.13171 0.03431 -1.60681 1.64525 0.00283 -3.13874 -0.00198 3.13953 3.07845 0.94468 -1.08350 -0.08700 -2.22077 2.03424 -1.10605 1.03439 3.04704 0.99271 3.13315 -1.13738 3.08961 -1.05314 0.95951 -3.09565 0.08364 -0.06346 3.11583 3.09576 -0.07751 0.06107 -3.11219 -1.06144 1.03676 3.12891 3.09738 -1.08761 1.00454 1.04345 -3.14154 -1.04938 0.02297 -3.11177 3.12703 -0.00772 3.13909 -1.04385 1.04271 0.03474 2.13499 -2.06163 -0.01807 3.11149 -3.12762 0.00194 -3.12308 0.02168 0.01166 -3.12677 0.00038 -3.14112 3.13779 -0.00370 3.12049 -0.02428 -0.00903 3.12939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000740 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.412793e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7648 1.3525 1.3593 1.3627 1.4016 1.434 1.4163 1.3951 1.3808 1.2656 1.3972 1.3072 1.3876 1.5158 1.0995 1.0997 1.5192 1.0998 1.0983 1.407 1.4001 1.5297 1.0954 1.0957 1.3949 1.5006 1.3872 1.0831 1.3863 1.0812 1.3612 1.0758 1.0955 1.092 1.0939 1.0771 1.3915 1.0829 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.1125 128.1549 125.5215 106.3179 126.6491 105.8641 116.9253 114.0564 129.0053 110.068 111.2735 111.4289 108.9379 107.4997 107.5057 108.17 109.5467 109.2087 111.0643 110.6836 108.1478 121.7158 119.4944 118.4952 113.47 108.4273 107.5452 110.0852 110.1219 106.95 120.6444 119.8631 119.4577 121.0356 118.8678 120.0716 119.2905 120.2961 120.4122 105.6749 123.1793 131.1454 110.9706 111.0719 110.9486 108.0504 107.8721 107.787 111.6531 121.5883 126.7586 106.3723 106.1251 112.7982 105.8549 112.5015 112.6393 119.3137 120.1875 120.4951 119.3252 119.5647 121.1098 110.4897 121.7086 127.8017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 161.4523 -77.6824 42.2897 -174.3336 64.4724 -53.8024 -176.4887 2.3195 2.5289 -178.663 179.2414 -0.5418 0.0746 -179.7086 -179.3521 0.6515 -0.157 179.8465 -179.4333 1.9673 -92.0673 94.2617 0.1691 -179.8347 -0.1191 179.8789 176.3802 54.1229 -62.0849 -4.9873 -127.2446 116.5476 -63.3797 59.2557 174.5729 56.8693 179.5047 -65.1781 177.0136 -60.351 54.9661 -177.3674 4.7927 -3.6354 178.5247 177.3761 -4.4418 3.5013 -178.3166 -60.8183 59.3997 179.2706 177.467 -62.3151 57.5559 59.785 -179.9971 -60.1261 1.3142 -178.2916 179.1628 -0.443 179.846 -59.8174 59.7317 1.9803 122.3169 -118.134 -1.0386 178.2729 -179.199 0.1126 -178.9383 1.2433 0.6671 -179.1513 0.0246 -179.9733 179.7836 -0.2143 178.7927 -1.3894 -0.5167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0443513846 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151880 0.000000 6.081783 2.146660 0.000000 6.011507 2.146473 2.149021 0.000000 5.682749 4.707160 4.520200 3.128402 0.000000 8.092897 5.689137 4.099167 3.941717 3.621448 0.000000 5.896842 4.188492 2.847587 3.001117 2.773718 2.266399 0.000000 9.907271 7.180141 5.242613 5.662602 5.824820 2.203953 4.035628 0.000000 6.770055 4.768720 3.520921 3.064321 2.359076 1.400723 1.257251 3.545628 0.000000 6.851839 5.096140 4.411272 3.166718 1.383400 2.444177 2.495608 4.618771 1.507679 0.000000 6.016770 5.110658 5.401393 3.604234 1.412855 4.772457 4.121676 6.954504 3.631226 2.354666 0.000000 4.513252 3.644092 2.942580 2.981499 2.629557 3.603328 1.385437 5.415727 2.368618 3.041631 3.844203 0.000000 4.971323 5.114835 5.853546 4.192548 2.379501 5.972717 4.831292 8.173851 4.684465 3.654959 1.513374 4.116282 0.000000 3.988683 2.354201 2.354837 2.357747 3.161017 4.490506 2.429279 6.252850 3.288421 3.747619 4.015657 1.399187 4.028362 0.000000 3.984920 4.754084 4.242395 4.288166 3.107753 4.462334 2.400670 6.216833 3.268661 3.759608 4.261698 1.393110 4.253317 2.401344 0.000000 2.695954 2.697558 3.451702 3.403519 3.925910 5.826291 3.692874 7.609574 4.562021 4.822583 4.508405 2.419092 4.028177 1.388775 2.770065 0.000000 9.262788 6.671086 5.200551 4.727605 4.249154 1.381162 3.581520 2.241813 2.499178 2.883915 5.145455 4.850746 6.525958 5.674256 5.671194 6.998318 0.000000 4.633087 6.099630 6.661473 5.312285 2.950511 6.469462 5.187414 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2.130783 6.277818 7.943344 8.541761 0.000000 7.578894 6.192896 5.420298 4.254984 2.063670 2.655449 3.214466 4.648640 2.133879 1.099300 2.819784 3.850844 4.161911 4.733223 4.308007 5.754947 2.729216 4.539883 3.974949 5.016096 5.408163 6.031732 4.039023 0.000000 7.451858 4.983045 4.409320 2.876695 2.069410 2.710987 3.147047 4.716317 2.120868 1.099973 2.525466 3.740883 3.939320 4.143258 4.663333 5.250287 2.830622 4.853661 4.018901 3.942735 5.668497 5.906355 4.132899 1.760865 0.000000 6.855247 6.189606 6.354699 4.568843 2.072287 5.090700 4.794852 7.212746 4.116424 2.676205 1.099170 4.672339 2.157265 5.027454 4.941265 5.533282 5.231110 2.792757 6.421744 5.413656 5.457165 5.718721 6.584286 2.706422 2.850265 0.000000 6.535109 4.763649 5.178101 3.149899 2.067013 4.844939 4.401101 6.944902 3.834308 2.594327 1.098137 4.250693 2.153227 4.177901 4.942779 4.759346 5.104751 3.484113 6.108398 4.162834 5.445813 5.347475 6.417851 3.207922 2.285368 1.765895 0.000000 4.216961 4.177993 5.152259 3.621181 2.625804 5.998669 4.573287 8.158321 4.657160 3.899648 2.136822 3.678425 1.093393 3.269160 3.946980 3.100410 6.713035 2.155969 7.054524 3.876636 3.815698 3.384821 7.978483 4.627774 4.141600 3.054758 2.475624 0.000000 5.616266 5.680345 6.640084 4.819790 3.304397 6.826489 5.835398 9.015729 5.601131 4.448414 2.113925 5.158863 1.093150 4.939254 5.337003 4.849582 7.248689 2.152708 8.044054 5.392717 5.260495 5.002535 8.587316 4.892134 4.539771 2.472294 2.410457 1.751909 0.000000 4.837866 5.723220 4.952633 5.023678 3.409624 4.314725 2.618904 5.940935 3.304120 3.845179 4.642531 2.140779 4.801350 3.381440 1.081793 3.851833 5.458705 4.348382 4.753397 4.640817 2.134758 3.370272 6.304460 4.134572 4.867846 5.122956 5.419046 4.704121 5.888362 0.000000 2.824900 2.353123 3.715270 3.634653 4.679964 6.613100 4.577368 8.352882 5.388846 5.576732 5.042004 3.403179 4.439168 2.152712 3.850888 1.080926 7.738840 4.958094 7.120340 2.713155 3.378880 2.132855 8.690616 6.564343 5.843904 6.107256 5.122317 3.388743 5.079034 4.932634 0.000000 9.396401 6.898652 5.706684 4.821577 3.997607 2.170375 4.070791 3.296278 2.844573 2.633375 4.647231 5.181833 6.112469 5.944921 5.961640 7.201438 1.076160 6.735706 3.235804 5.728429 7.211249 7.745695 2.215471 2.279441 2.402624 4.567651 4.563982 6.436412 6.723371 5.778204 7.911364 0.000000 5.639411 7.055727 7.497354 6.056723 3.371508 6.774845 5.784301 8.922642 5.577060 4.519069 2.823646 5.132811 2.171481 5.496207 4.723640 5.429165 7.232474 1.092322 7.946498 6.425144 4.650582 5.006861 8.537985 4.541511 5.101763 2.629250 3.803663 3.071644 2.505127 4.874406 6.036838 6.759178 0.000000 4.256279 5.913260 6.202743 5.143519 2.676503 5.902659 4.472630 8.017936 4.591377 3.945855 2.825510 3.611108 2.174263 4.047169 3.028844 3.942180 6.659496 1.089573 6.905752 5.207920 2.893211 3.385111 7.888699 4.216490 4.725413 3.164827 3.837938 2.531193 3.070713 3.301762 4.709730 6.439866 1.764762 0.000000 4.155131 6.396027 7.199154 5.941075 3.927651 7.431781 5.964018 9.597431 6.088062 5.282239 3.483689 4.961906 2.164613 4.981178 4.483361 4.488497 8.125769 1.090859 8.483202 6.021702 3.937481 3.926517 9.406508 5.614745 5.840128 3.790584 4.302649 2.484450 2.498511 4.930661 4.929424 7.797342 1.760261 1.755577 0.000000 8.108063 5.802942 3.780899 4.709237 5.058324 2.142226 2.551467 2.121238 2.761136 4.231133 6.369270 3.788130 7.295727 4.629542 4.554168 5.905963 3.231328 7.652198 1.077454 4.581509 5.840861 6.414054 3.182959 4.589129 4.608605 6.870494 6.493787 7.079770 8.256716 4.400692 6.684549 4.219933 8.130429 6.895529 8.472252 0.000000 2.857359 5.990747 5.986688 5.995816 4.609568 6.558095 4.534746 8.280427 5.350205 5.577647 5.387763 3.390989 4.806380 3.858478 2.135713 3.387114 7.713112 4.006266 7.035903 5.354052 1.081669 2.149601 8.649973 6.005841 6.490620 5.977830 6.213912 4.503699 5.760245 2.454614 4.273096 7.913659 4.743260 3.073657 4.012765 6.569629 0.000000 11.322218 8.422700 6.739567 6.585040 6.434435 3.232002 5.479282 2.148015 4.572777 5.063850 7.275502 6.833332 8.690394 7.640095 7.636522 9.003884 2.187160 9.254780 3.155249 7.257144 8.994956 9.598816 1.078462 4.788713 4.891479 7.270693 7.152253 8.880908 9.367773 7.323037 9.713789 2.719420 9.328951 8.803860 10.296043 4.170050 9.684124 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3821821 0.1587280 0.1429354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.187857 0.000000 6.125801 2.171062 0.000000 6.077988 2.170226 2.171834 0.000000 5.676206 4.650838 4.559384 3.089301 0.000000 8.155162 5.749953 4.211113 3.931506 3.664663 0.000000 5.950967 4.232393 2.917582 2.992242 2.814795 2.287089 0.000000 10.005408 7.302334 5.395124 5.690081 5.888396 2.224299 4.073178 0.000000 6.808771 4.797044 3.603739 3.042231 2.391661 1.416287 1.265552 3.580578 0.000000 6.865518 5.081367 4.475091 3.133937 1.401551 2.460455 2.512793 4.655356 1.515821 0.000000 6.059433 5.104168 5.490900 3.639593 1.434028 4.820650 4.198417 7.020481 3.682621 2.379698 0.000000 4.554812 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7.227418 1.075848 6.782797 3.252491 5.754584 7.246376 7.769130 2.222064 2.335166 2.404913 4.576900 4.533548 6.437157 6.743186 5.817563 7.922578 0.000000 5.562751 6.982054 7.527226 6.053314 3.384486 6.819134 5.823760 8.983518 5.608965 4.544675 2.825482 5.152670 2.177100 5.477776 4.757192 5.380229 7.287148 1.095537 7.999441 6.397843 4.646310 4.957875 8.596283 4.547506 5.131082 2.627105 3.812751 3.080277 2.515921 4.935797 5.965832 6.812861 0.000000 4.168325 5.793336 6.182584 5.083045 2.656084 5.931943 4.489213 8.070544 4.600288 3.941945 2.814675 3.601127 2.175708 3.978560 3.060865 3.843543 6.700871 1.092011 6.947695 5.126597 2.884594 3.302524 7.938075 4.206578 4.712031 3.140024 3.830005 2.530944 3.078998 3.385324 4.588666 6.475471 1.770330 0.000000 4.085588 6.290481 7.198692 5.926162 3.932466 7.483335 6.013686 9.671120 6.125294 5.304356 3.494723 4.996266 2.175621 4.959258 4.554554 4.433522 8.182107 1.093941 8.550120 5.972969 3.981002 3.897096 9.471084 5.622573 5.854056 3.804126 4.324472 2.500114 2.516925 5.036335 4.839106 7.843937 1.769888 1.766081 0.000000 8.206537 5.935846 3.929226 4.740173 5.110983 2.150543 2.571203 2.134088 2.777865 4.253699 6.444532 3.824974 7.385215 4.698854 4.576930 5.984618 3.248487 7.714814 1.077113 4.676812 5.882087 6.474364 3.203794 4.608007 4.627329 6.897882 6.567463 7.172350 8.352015 4.395833 6.767252 4.234448 8.177019 6.932917 8.538926 0.000000 2.875446 6.020565 6.028982 6.028885 4.636728 6.591888 4.561299 8.330149 5.368751 5.592437 5.457693 3.406102 4.915559 3.870815 2.146518 3.399334 7.758858 4.053861 7.076188 5.371377 1.082867 2.153601 8.700898 5.991199 6.510605 5.985687 6.308669 4.660543 5.877730 2.474419 4.291103 7.954008 4.745732 3.099001 4.080065 6.608093 0.000000 11.403278 8.508619 6.875635 6.592962 6.490819 3.252579 5.520167 2.159612 4.609054 5.098704 7.314129 6.883247 8.740086 7.702177 7.682878 9.068059 2.194977 9.317320 3.174668 7.333130 9.045144 9.651565 1.079061 4.842536 4.915575 7.288084 7.156158 8.915281 9.411747 7.356650 9.771489 2.730828 9.389476 8.855644 10.360161 4.190869 9.735084 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3777065 0.1556475 0.1412446 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= 620 620 620 620 620 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2199.1712941406 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0437757119 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2204.9015826113 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0455741521 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2181.5252011012 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0424734422 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2193.8840592945 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0433314674 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2202.7578126372 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442483533 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.7546106784 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440719258 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.5201560575 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441916653 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.6465224063 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0442218003 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.3018595769 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441908717 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.0956013169 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441669644 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.0376952115 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441671988 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.8474935290 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441462993 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.7515087637 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441370324 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.7411307918 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441341372 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.7017405445 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441283353 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.36D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.86D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69332204786 -1579.88771670106 -0.194394653202 -1580.17243300408 -0.284716303027 -1580.19838783517 -0.025954831088 -1580.21078912696 -0.012401291788 -1580.21129831821 -0.000509191254 -1580.21136903217 -0.000070713956 -1580.21137640204 -0.000007369873 -1580.21137672442 -0.000000322373 -1580.21137680113 -0.000000076711 -1580.21137680551 -0.000000004385 -1580.21137680622 -0.000000000711 -1580.21137680612 0.000000000105 -1580.21137680608 0.000000000040 -1580.21137680619 -0.000000000106 -1580.21137681 15 1.575524542095e+03 -8.150649681635e+03 2.778009223927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.90819764e-01 2.79886858e+00 5.44385497e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012665712 0.007416757 0.001894987 -0.011164862 -0.003789795 0.010440619 0.003439541 -0.014776542 -0.007514300 0.013913982 0.002619305 0.008983488 -0.007249936 0.002900765 -0.003652026 -0.001223662 0.002754536 0.001729822 -0.003828629 -0.004822852 -0.004916520 0.005816169 -0.011797497 -0.008046246 0.002632775 0.003842089 0.002879495 0.008778285 -0.004676723 -0.000636537 0.001589025 0.005520395 0.010413946 -0.000454518 0.000419424 -0.000997329 -0.002093461 -0.000017277 0.002539320 -0.001953224 0.000230924 -0.000285063 0.001273185 0.002017113 -0.004715044 -0.003882864 -0.001206062 0.004223802 0.007567392 0.004823381 0.006495012 -0.001282779 0.002418793 -0.002628915 -0.013939890 -0.002911251 -0.007039309 -0.005434213 0.011096271 -0.006917930 0.000077811 0.003665432 -0.003914898 0.006524201 -0.003708170 -0.000776564 0.012488081 -0.001279618 0.003410430 -0.000192252 0.001533407 -0.000691614 -0.001370979 -0.000297573 0.000911828 0.001298793 0.000526717 -0.001816280 -0.000146027 -0.002035512 -0.000366641 -0.000560353 -0.001586047 -0.000532736 0.000126533 0.000807484 0.001741680 0.001264514 -0.000044066 -0.000278484 0.000659212 -0.001141441 0.000783751 -0.000344730 -0.000320358 -0.000252256 0.002038096 0.001099537 0.000089955 0.000498318 -0.001428925 -0.001338158 -0.002018276 0.001059763 0.000595983 -0.000125946 0.000420248 0.000532268 -0.000694482 0.000865789 -0.000320412 0.000640883 -0.000198422 -0.000029122 0.014776542 0.004829384 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21496509827 -1580.21496698016 -0.000001881893 -1580.21496698049 -0.000000000329 -1580.21496700392 -0.000000023434 -1580.21496700379 0.000000000138 -1580.21496700411 -0.000000000321 -1580.21496700428 -0.000000000171 -1580.21496700449 -0.000000000211 -1580.21496700 8 1.574858821948e+03 -8.117744597630e+03 2.762015912199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT127099.200S Tue Dec 14 14:00:02 2021 -3.97310008e-01 2.86937695e+00 4.33728020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.214967 3.95E-9 6.774E-6 3.8223876,-8.0417056,4.219318,12.2874081,10.3088506,-4.9306504 C01 [X(C15H15Cl1F3N3O1)] 1.2134413 2.4682696 1.0072264 -0.000001329 0.000000849 -0.000008935 0.000006888 0.000005828 -0.000006881 -0.000001093 -0.000002870 0.000005622 -0.000000255 0.000004369 0.000009374 0.000000629 -0.000004009 -0.000010063 0.000002859 -0.000007027 0.000015894 0.000006644 -0.000006729 -0.000000510 -0.000001475 -0.000021110 0.000016660 -0.000005483 0.000011194 0.000000867 -0.000019987 -0.000003188 0.000017196 -0.000003638 0.000005488 -0.000005547 -0.000004515 0.000003350 0.000002865 -0.000002954 0.000001024 -0.000010409 0.000000045 0.000005786 -0.000004992 0.000012333 -0.000003844 -0.000002737 0.000003477 0.000001398 0.000000168 0.000004767 -0.000001415 0.000016430 -0.000002602 -0.000002008 -0.000012353 0.000001160 0.000000571 -0.000008884 -0.000010223 -0.000005910 0.000017156 -0.000001645 -0.000002643 -0.000007778 -0.000002000 -0.000000831 -0.000004956 0.000007506 0.000004059 0.000005486 0.000008005 -0.000000171 -0.000005390 0.000001894 0.000005609 0.000002265 -0.000000056 0.000005956 -0.000002135 -0.000002586 0.000002184 -0.000001848 -0.000003604 0.000003554 -0.000000619 -0.000000755 0.000009475 -0.000006610 0.000003045 -0.000006447 -0.000003422 -0.000002164 0.000001571 -0.000001240 -0.000000566 0.000000290 0.000006025 0.000001334 0.000003762 -0.000010279 0.000002069 0.000001701 -0.000004212 -0.000001855 0.000004019 -0.000009787 0.000002845 -0.000005477 0.000008649 0.000002403 -0.000005310 -0.000008197 0.000000882 -0.000003048 0.000013126 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization triflumizole_E CONF18 octanol EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF18/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7648 1.3525 1.3593 1.3627 1.4016 1.434 1.4163 1.3951 1.3808 1.2656 1.3972 1.3072 1.3876 1.5158 1.0995 1.0997 1.5192 1.0998 1.0983 1.407 1.4001 1.5297 1.0954 1.0957 1.3949 1.5006 1.3872 1.0831 1.3863 1.0812 1.3612 1.0758 1.0955 1.092 1.0939 1.0771 1.3915 1.0829 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.1125 128.1549 125.5215 106.3179 126.6491 105.8641 116.9253 114.0564 129.0053 110.068 111.2735 111.4289 108.9379 107.4997 107.5057 108.17 109.5467 109.2087 111.0643 110.6836 108.1478 121.7158 119.4944 118.4952 113.47 108.4273 107.5452 110.0852 110.1219 106.95 120.6444 119.8631 119.4577 121.0356 118.8678 120.0716 119.2905 120.2961 120.4122 105.6749 123.1793 131.1454 110.9706 111.0719 110.9486 108.0504 107.8721 107.787 111.6531 121.5883 126.7586 106.3723 106.1251 112.7982 105.8549 112.5015 112.6393 119.3137 120.1875 120.4951 119.3252 119.5647 121.1098 110.4897 121.7086 127.8017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 161.4523 -77.6824 42.2897 -174.3336 64.4724 -53.8024 -176.4887 2.3195 2.5289 -178.663 179.2414 -0.5418 0.0746 -179.7086 -179.3521 0.6515 -0.157 179.8465 -179.4333 1.9673 -92.0673 94.2617 0.1691 -179.8347 -0.1191 179.8789 176.3802 54.1229 -62.0849 -4.9873 -127.2446 116.5476 -63.3797 59.2557 174.5729 56.8693 179.5047 -65.1781 177.0136 -60.351 54.9661 -177.3674 4.7927 -3.6354 178.5247 177.3761 -4.4418 3.5013 -178.3166 -60.8183 59.3997 179.2706 177.467 -62.3151 57.5559 59.785 -179.9971 -60.1261 1.3142 -178.2916 179.1628 -0.443 179.846 -59.8174 59.7317 1.9803 122.3169 -118.134 -1.0386 178.2729 -179.199 0.1126 -178.9383 1.2433 0.6671 -179.1513 0.0246 -179.9733 179.7836 -0.2143 178.7927 -1.3894 -0.5167 179.3011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00061 0.00203 0.00259 0.00308 0.00429 0.00477 0.00619 0.00747 0.00809 0.01204 0.01608 0.01634 0.01781 0.01908 0.02044 0.02293 0.02551 0.02610 0.02716 0.02807 0.03096 0.03326 0.03561 0.03775 0.04493 0.04543 0.04827 0.05126 0.05906 0.05975 0.06278 0.06625 0.07168 0.08256 0.09756 0.10308 0.10584 0.10657 0.11061 0.11195 0.11496 0.11650 0.11887 0.12085 0.12148 0.12442 0.12946 0.13531 0.13961 0.14287 0.15529 0.15641 0.18174 0.18819 0.19171 0.19643 0.20218 0.20802 0.21561 0.22675 0.22899 0.23245 0.23452 0.23573 0.24069 0.24142 0.24922 0.26155 0.27251 0.28968 0.30356 0.30872 0.30981 0.31111 0.31478 0.31590 0.32183 0.32358 0.32613 0.32877 0.33263 0.33572 0.34176 0.34574 0.35404 0.35899 0.35985 0.36085 0.36392 0.36975 0.37388 0.38057 0.38403 0.39233 0.39781 0.40304 0.42134 0.42394 0.44182 0.45278 0.46674 0.46714 0.48145 0.50301 0.51138 0.57913 0.70874 0.99502 Angle between quadratic step and forces= 82.26 degrees. 1 2 3 0.00205399 0.00000377 0.00000000 0.00000266 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33493 2.55583 2.56879 2.57510 2.64855 2.70992 2.67640 2.63629 2.60931 2.39155 2.64025 2.47033 2.62226 2.86449 2.07772 2.07810 2.87096 2.07826 2.07553 2.65877 2.64585 2.89074 2.06993 2.07059 2.63594 2.83571 2.62141 2.04679 2.61982 2.04313 2.57235 2.03306 2.07026 2.06360 2.06725 2.03545 2.62947 2.04632 2.03913 1.99164 2.23673 2.19076 1.85560 2.21044 1.84768 2.04073 1.99066 2.25157 1.92105 1.94209 1.94480 1.90132 1.87622 1.87633 1.88792 1.91195 1.90605 1.93844 1.93179 1.88753 2.12434 2.08557 2.06813 1.98043 1.89241 1.87702 1.92135 1.92199 1.86663 2.10564 2.09201 2.08493 2.11247 2.07463 2.09564 2.08201 2.09956 2.10159 1.84438 2.14988 2.28892 1.93680 1.93857 1.93642 1.88584 1.88272 1.88124 1.94871 2.12212 2.21236 1.85655 1.85223 1.96870 1.84752 1.96352 1.96593 2.08242 2.09767 2.10304 2.08262 2.08680 2.11377 1.92841 2.12422 2.23056 2.81787 -1.35581 0.73809 -3.04270 1.12526 -0.93903 -3.08031 0.04048 0.04414 -3.11826 3.12835 -0.00946 0.00130 -3.13651 -3.13028 0.01137 -0.00274 3.13891 -3.13170 0.03434 -1.60688 1.64518 0.00295 -3.13871 -0.00208 3.13948 3.07842 0.94462 -1.08359 -0.08704 -2.22084 2.03414 -1.10618 1.03421 3.04687 0.99256 3.13295 -1.13757 3.08947 -1.05332 0.95934 -3.09565 0.08365 -0.06345 3.11584 3.09580 -0.07752 0.06111 -3.11221 -1.06148 1.03672 3.12886 3.09738 -1.08760 1.00454 1.04345 -3.14154 -1.04940 0.02294 -3.11178 3.12698 -0.00773 3.13890 -1.04401 1.04251 0.03456 2.13483 -2.06183 -0.01813 3.11145 -3.12761 0.00196 -3.12306 0.02170 0.01164 -3.12678 0.00043 -3.14113 3.13782 -0.00374 3.12052 -0.02425 -0.00902 3.12940 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 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0.00001 0.00001 0.00004 0.00018 -0.00035 -0.00022 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00005 0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00004 -0.00007 0.00006 0.00001 -0.00011 -0.00000 0.00003 -0.00004 0.00001 0.00001 0.00010 -0.00005 -0.00011 0.00008 -0.00004 0.00007 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00005 0.00004 -0.00003 -0.00001 -0.00002 0.00006 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00006 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00007 -0.00014 -0.00015 0.00045 0.00043 0.00045 0.00344 0.00368 0.00372 0.00395 0.00017 0.00053 -0.00007 0.00029 -0.00016 0.00001 0.00007 0.00024 0.00030 0.00003 0.00053 0.00051 -0.00004 -0.00022 -0.00000 -0.00012 -0.00109 -0.00115 -0.00109 -0.00082 -0.00088 -0.00082 0.00032 0.00040 0.00039 0.00034 0.00043 0.00041 0.00032 0.00040 0.00039 -0.00006 0.00001 -0.00004 0.00003 0.00001 0.00005 -0.00001 0.00003 0.00006 0.00005 0.00008 -0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00001 0.00005 0.00002 -0.00002 -0.00005 0.00034 0.00036 0.00037 0.00041 0.00042 0.00043 0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00018 -0.00035 -0.00022 -0.00002 -0.00002 -0.00002 -0.00002 3.33494 2.55579 2.56878 2.57514 2.64853 2.70993 2.67641 2.63629 2.60931 2.39155 2.64030 2.47034 2.62228 2.86447 2.07776 2.07809 2.87095 2.07827 2.07553 2.65877 2.64584 2.89074 2.06993 2.07060 2.63594 2.83576 2.62142 2.04679 2.61982 2.04313 2.57236 2.03305 2.07027 2.06359 2.06725 2.03545 2.62947 2.04632 2.03913 1.99160 2.23666 2.19083 1.85561 2.21033 1.84767 2.04076 1.99062 2.25158 1.92106 1.94218 1.94475 1.90122 1.87630 1.87629 1.88799 1.91194 1.90603 1.93843 1.93177 1.88753 2.12435 2.08554 2.06815 1.98044 1.89246 1.87696 1.92138 1.92196 1.86662 2.10563 2.09207 2.08488 2.11246 2.07464 2.09565 2.08202 2.09956 2.10158 1.84437 2.14983 2.28898 1.93680 1.93858 1.93641 1.88582 1.88272 1.88126 1.94871 2.12213 2.21235 1.85655 1.85222 1.96869 1.84752 1.96354 1.96591 2.08241 2.09767 2.10303 2.08262 2.08680 2.11377 1.92841 2.12421 2.23056 2.81780 -1.35595 0.73794 -3.04225 1.12568 -0.93858 -3.07687 0.04416 0.04785 -3.11430 3.12852 -0.00893 0.00124 -3.13622 -3.13044 0.01139 -0.00267 3.13915 -3.13140 0.03436 -1.60635 1.64568 0.00291 -3.13893 -0.00208 3.13935 3.07733 0.94348 -1.08467 -0.08786 -2.22171 2.03332 -1.10587 1.03461 3.04726 0.99290 3.13338 -1.13716 3.08979 -1.05292 0.95973 -3.09570 0.08366 -0.06349 3.11588 3.09581 -0.07747 0.06110 -3.11218 -1.06142 1.03677 3.12894 3.09735 -1.08765 1.00452 1.04342 -3.14158 -1.04941 0.02299 -3.11176 3.12696 -0.00778 3.13925 -1.04365 1.04288 0.03497 2.13526 -2.06139 -0.01809 3.11148 -3.12761 0.00196 -3.12308 0.02168 0.01165 -3.12677 0.00047 -3.14095 3.13746 -0.00396 3.12050 -0.02427 -0.00904 3.12938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.012314 0.002054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.683636e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.7017405445 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441283353 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.187857 0.000000 6.125801 2.171062 0.000000 6.077988 2.170226 2.171834 0.000000 5.676206 4.650838 4.559384 3.089301 0.000000 8.155162 5.749953 4.211113 3.931506 3.664663 0.000000 5.950967 4.232393 2.917582 2.992242 2.814795 2.287089 0.000000 10.005408 7.302334 5.395124 5.690081 5.888396 2.224299 4.073178 0.000000 6.808771 4.797044 3.603739 3.042231 2.391661 1.416287 1.265552 3.580578 0.000000 6.865518 5.081367 4.475091 3.133937 1.401551 2.460455 2.512793 4.655356 1.515821 0.000000 6.059433 5.104168 5.490900 3.639593 1.434028 4.820650 4.198417 7.020481 3.682621 2.379698 0.000000 4.554812 3.675973 2.988495 2.992146 2.654715 3.632396 1.397161 5.465885 2.380038 3.054369 3.924785 0.000000 5.016284 5.068060 5.910851 4.213721 2.392344 6.030160 4.914598 8.252399 4.739781 3.680694 1.519247 4.205563 0.000000 4.024101 2.377779 2.379265 2.383887 3.146766 4.529898 2.449164 6.326509 3.303952 3.749129 4.073605 1.406959 4.078178 0.000000 4.022854 4.789220 4.289521 4.309484 3.151987 4.489659 2.416323 6.256951 3.282761 3.779986 4.351563 1.400121 4.371855 2.412365 0.000000 2.726331 2.711163 3.465533 3.442026 3.899351 5.868538 3.720053 7.689314 4.579514 4.819530 4.551463 2.434311 4.063961 1.394881 2.787150 0.000000 9.327604 6.723875 5.314905 4.715937 4.297976 1.395066 3.616223 2.258510 2.528509 2.910678 5.180858 4.892089 6.571550 5.719747 5.713832 7.044458 0.000000 4.577331 6.011994 6.679240 5.299210 2.957379 6.519686 5.237082 8.715173 5.201801 4.288777 2.549372 4.390616 1.529714 4.543441 4.056416 4.330168 7.150612 0.000000 8.704481 6.222709 4.334587 4.698000 4.871234 1.380786 2.792059 1.307241 2.486940 3.786094 6.110627 4.175829 7.224052 5.068737 4.985331 6.414674 2.221537 7.640777 0.000000 5.222125 1.352489 1.359344 1.362686 3.670770 4.446476 2.892716 6.068504 3.476800 3.933763 4.418607 2.516711 4.661434 1.500591 3.791248 2.501240 5.496542 5.504144 4.940108 0.000000 2.733820 4.967216 4.974392 4.974603 3.902211 5.831411 3.692890 7.625041 4.559024 4.840203 4.802901 2.426385 4.362507 2.787950 1.387188 2.418987 7.033855 3.819261 6.341959 4.288517 0.000000 1.764770 4.097472 4.632370 4.607857 4.206219 6.400534 4.186294 8.242869 5.071886 5.263316 4.874046 2.790411 4.190931 2.399963 2.398011 1.386348 7.598277 3.948972 6.943562 3.772355 1.391453 0.000000 10.351347 7.570342 5.908505 5.691228 5.596411 2.196657 4.448102 1.387639 3.582596 4.231948 6.532547 5.818839 7.902953 6.659552 6.630420 8.024209 1.361230 8.451002 2.150848 6.353951 7.993510 8.595206 0.000000 7.562814 6.176749 5.493288 4.224824 2.071571 2.679565 3.226638 4.692328 2.142044 1.099483 2.808068 3.849577 4.162099 4.724117 4.305650 5.734914 2.775892 4.545839 4.005919 5.015965 5.390958 6.001932 4.086642 0.000000 7.472972 4.962938 4.465371 2.841376 2.073607 2.716146 3.158273 4.745587 2.123561 1.099686 2.546929 3.755255 3.951954 4.148937 4.686286 5.252753 2.841153 4.870099 4.041269 3.942461 5.684579 5.908227 4.153376 1.773572 0.000000 6.857548 6.186491 6.436431 4.604583 2.078761 5.106258 4.828671 7.241884 4.133262 2.684480 1.099769 4.705473 2.172243 5.055221 4.970646 5.547165 5.245504 2.795955 6.449737 5.442672 5.470226 5.720791 6.602281 2.669191 2.885639 0.000000 6.629865 4.799328 5.291147 3.221014 2.073439 4.874762 4.480655 6.993182 3.876968 2.598524 1.098323 4.349647 2.166370 4.274792 5.046760 4.851340 5.106335 3.498099 6.166437 4.238956 5.545236 5.436903 6.432274 3.173070 2.283428 1.779958 0.000000 4.317469 4.108596 5.184640 3.618943 2.614803 6.044884 4.654819 8.230211 4.701186 3.903941 2.135413 3.780313 1.095361 3.328664 4.093046 3.163279 6.741543 2.165800 7.130629 3.868720 3.965165 3.493722 8.021433 4.613974 4.121175 3.062217 2.481375 0.000000 5.684034 5.657908 6.715529 4.872410 3.325227 6.886069 5.926790 9.094783 5.662578 4.480988 2.124225 5.259741 1.095707 5.013026 5.460849 4.914009 7.291375 2.166525 8.127871 5.429346 5.374822 5.085188 8.639814 4.894032 4.564879 2.506747 2.433342 1.760737 0.000000 4.879052 5.758498 5.004343 5.033571 3.471407 4.330056 2.625908 5.959629 3.311925 3.868513 4.733328 2.144242 4.929141 3.391705 1.083115 3.870254 5.493584 4.444144 4.760712 4.657542 2.145499 3.382759 6.336135 4.136513 4.890171 5.148558 5.511025 4.852997 6.016333 0.000000 2.862934 2.346804 3.706512 3.668264 4.632377 6.648636 4.598502 8.432496 5.398316 5.560167 5.061702 3.414334 4.439731 2.153188 3.868317 1.081175 7.774757 4.881799 7.189643 2.704134 3.397985 2.146724 8.749464 6.532872 5.831352 6.110782 5.196955 3.404219 5.114079 4.951425 0.000000 9.440876 6.914077 5.796395 4.789999 4.036416 2.178625 4.099320 3.313505 2.866762 2.655432 4.662494 5.214721 6.136966 5.972750 6.001679 7.227418 1.075848 6.782797 3.252491 5.754584 7.246376 7.769130 2.222064 2.335166 2.404913 4.576900 4.533548 6.437157 6.743186 5.817563 7.922578 0.000000 5.562751 6.982054 7.527226 6.053314 3.384486 6.819134 5.823760 8.983518 5.608965 4.544675 2.825482 5.152670 2.177100 5.477776 4.757192 5.380229 7.287148 1.095537 7.999441 6.397843 4.646310 4.957875 8.596283 4.547506 5.131082 2.627105 3.812751 3.080277 2.515921 4.935797 5.965832 6.812861 0.000000 4.168325 5.793336 6.182584 5.083045 2.656084 5.931943 4.489213 8.070544 4.600288 3.941945 2.814675 3.601127 2.175708 3.978560 3.060865 3.843543 6.700871 1.092011 6.947695 5.126597 2.884594 3.302524 7.938075 4.206578 4.712031 3.140024 3.830005 2.530944 3.078998 3.385324 4.588666 6.475471 1.770330 0.000000 4.085588 6.290481 7.198692 5.926162 3.932466 7.483335 6.013686 9.671120 6.125294 5.304356 3.494723 4.996266 2.175621 4.959258 4.554554 4.433522 8.182107 1.093941 8.550120 5.972969 3.981002 3.897096 9.471084 5.622573 5.854056 3.804126 4.324472 2.500114 2.516925 5.036335 4.839106 7.843937 1.769888 1.766081 0.000000 8.206537 5.935846 3.929226 4.740173 5.110983 2.150543 2.571203 2.134088 2.777865 4.253699 6.444532 3.824974 7.385215 4.698854 4.576930 5.984618 3.248487 7.714814 1.077113 4.676812 5.882087 6.474364 3.203794 4.608007 4.627329 6.897882 6.567463 7.172350 8.352015 4.395833 6.767252 4.234448 8.177019 6.932917 8.538926 0.000000 2.875446 6.020565 6.028982 6.028885 4.636728 6.591888 4.561299 8.330149 5.368751 5.592437 5.457693 3.406102 4.915559 3.870815 2.146518 3.399334 7.758858 4.053861 7.076188 5.371377 1.082867 2.153601 8.700898 5.991199 6.510605 5.985687 6.308669 4.660543 5.877730 2.474419 4.291103 7.954008 4.745732 3.099001 4.080065 6.608093 0.000000 11.403278 8.508619 6.875635 6.592962 6.490819 3.252579 5.520167 2.159612 4.609054 5.098704 7.314129 6.883247 8.740086 7.702177 7.682878 9.068059 2.194977 9.317320 3.174668 7.333130 9.045144 9.651565 1.079061 4.842536 4.915575 7.288084 7.156158 8.915281 9.411747 7.356650 9.771489 2.730828 9.389476 8.855644 10.360161 4.190869 9.735084 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3777065 0.1556475 0.1412446 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.36D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.86D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21496700445 -1580.21496700 1 1.574858821896e+03 -8.117744597767e+03 2.762015912388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.98D+02 7.61D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.45D+01 1.43D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.18D-01 6.27D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.97D-03 4.97D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 6.28D-06 2.27D-04. 104 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.22D-08 1.02D-05. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 1.96D-11 3.82D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 2.81D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.945 10.153 237.664 8.951 1.737 242.393 409.894 10.538 268.075 6.268 -2.020 281.603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93702.600S Tue Dec 14 15:37:49 2021 -3.97310688e-01 2.86937756e+00 4.33727688e-01 3.95945354e+02 1.01525578e+01 2.37664203e+02 8.95069473e+00 1.73659748e+00 2.42392980e+02 -23.5834 -4.6883 -0.0012 -0.0010 0.0006 5.7284 12.0388 21.3358 32.1786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.6143 21.1259 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0.000001703 -0.000004206 -0.000001847 0.000004014 -0.000009787 0.000002861 -0.000005482 0.000008649 0.000002402 -0.000005313 -0.000008192 0.000000893 -0.000003057 0.000013122 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF18 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.7017405445 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441283353 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.187857 0.000000 6.125801 2.171062 0.000000 6.077988 2.170226 2.171834 0.000000 5.676206 4.650838 4.559384 3.089301 0.000000 8.155162 5.749953 4.211113 3.931506 3.664663 0.000000 5.950967 4.232393 2.917582 2.992242 2.814795 2.287089 0.000000 10.005408 7.302334 5.395124 5.690081 5.888396 2.224299 4.073178 0.000000 6.808771 4.797044 3.603739 3.042231 2.391661 1.416287 1.265552 3.580578 0.000000 6.865518 5.081367 4.475091 3.133937 1.401551 2.460455 2.512793 4.655356 1.515821 0.000000 6.059433 5.104168 5.490900 3.639593 1.434028 4.820650 4.198417 7.020481 3.682621 2.379698 0.000000 4.554812 3.675973 2.988495 2.992146 2.654715 3.632396 1.397161 5.465885 2.380038 3.054369 3.924785 0.000000 5.016284 5.068060 5.910851 4.213721 2.392344 6.030160 4.914598 8.252399 4.739781 3.680694 1.519247 4.205563 0.000000 4.024101 2.377779 2.379265 2.383887 3.146766 4.529898 2.449164 6.326509 3.303952 3.749129 4.073605 1.406959 4.078178 0.000000 4.022854 4.789220 4.289521 4.309484 3.151987 4.489659 2.416323 6.256951 3.282761 3.779986 4.351563 1.400121 4.371855 2.412365 0.000000 2.726331 2.711163 3.465533 3.442026 3.899351 5.868538 3.720053 7.689314 4.579514 4.819530 4.551463 2.434311 4.063961 1.394881 2.787150 0.000000 9.327604 6.723875 5.314905 4.715937 4.297976 1.395066 3.616223 2.258510 2.528509 2.910678 5.180858 4.892089 6.571550 5.719747 5.713832 7.044458 0.000000 4.577331 6.011994 6.679240 5.299210 2.957379 6.519686 5.237082 8.715173 5.201801 4.288777 2.549372 4.390616 1.529714 4.543441 4.056416 4.330168 7.150612 0.000000 8.704481 6.222709 4.334587 4.698000 4.871234 1.380786 2.792059 1.307241 2.486940 3.786094 6.110627 4.175829 7.224052 5.068737 4.985331 6.414674 2.221537 7.640777 0.000000 5.222125 1.352489 1.359344 1.362686 3.670770 4.446476 2.892716 6.068504 3.476800 3.933763 4.418607 2.516711 4.661434 1.500591 3.791248 2.501240 5.496542 5.504144 4.940108 0.000000 2.733820 4.967216 4.974392 4.974603 3.902211 5.831411 3.692890 7.625041 4.559024 4.840203 4.802901 2.426385 4.362507 2.787950 1.387188 2.418987 7.033855 3.819261 6.341959 4.288517 0.000000 1.764770 4.097472 4.632370 4.607857 4.206219 6.400534 4.186294 8.242869 5.071886 5.263316 4.874046 2.790411 4.190931 2.399963 2.398011 1.386348 7.598277 3.948972 6.943562 3.772355 1.391453 0.000000 10.351347 7.570342 5.908505 5.691228 5.596411 2.196657 4.448102 1.387639 3.582596 4.231948 6.532547 5.818839 7.902953 6.659552 6.630420 8.024209 1.361230 8.451002 2.150848 6.353951 7.993510 8.595206 0.000000 7.562814 6.176749 5.493288 4.224824 2.071571 2.679565 3.226638 4.692328 2.142044 1.099483 2.808068 3.849577 4.162099 4.724117 4.305650 5.734914 2.775892 4.545839 4.005919 5.015965 5.390958 6.001932 4.086642 0.000000 7.472972 4.962938 4.465371 2.841376 2.073607 2.716146 3.158273 4.745587 2.123561 1.099686 2.546929 3.755255 3.951954 4.148937 4.686286 5.252753 2.841153 4.870099 4.041269 3.942461 5.684579 5.908227 4.153376 1.773572 0.000000 6.857548 6.186491 6.436431 4.604583 2.078761 5.106258 4.828671 7.241884 4.133262 2.684480 1.099769 4.705473 2.172243 5.055221 4.970646 5.547165 5.245504 2.795955 6.449737 5.442672 5.470226 5.720791 6.602281 2.669191 2.885639 0.000000 6.629865 4.799328 5.291147 3.221014 2.073439 4.874762 4.480655 6.993182 3.876968 2.598524 1.098323 4.349647 2.166370 4.274792 5.046760 4.851340 5.106335 3.498099 6.166437 4.238956 5.545236 5.436903 6.432274 3.173070 2.283428 1.779958 0.000000 4.317469 4.108596 5.184640 3.618943 2.614803 6.044884 4.654819 8.230211 4.701186 3.903941 2.135413 3.780313 1.095361 3.328664 4.093046 3.163279 6.741543 2.165800 7.130629 3.868720 3.965165 3.493722 8.021433 4.613974 4.121175 3.062217 2.481375 0.000000 5.684034 5.657908 6.715529 4.872410 3.325227 6.886069 5.926790 9.094783 5.662578 4.480988 2.124225 5.259741 1.095707 5.013026 5.460849 4.914009 7.291375 2.166525 8.127871 5.429346 5.374822 5.085188 8.639814 4.894032 4.564879 2.506747 2.433342 1.760737 0.000000 4.879052 5.758498 5.004343 5.033571 3.471407 4.330056 2.625908 5.959629 3.311925 3.868513 4.733328 2.144242 4.929141 3.391705 1.083115 3.870254 5.493584 4.444144 4.760712 4.657542 2.145499 3.382759 6.336135 4.136513 4.890171 5.148558 5.511025 4.852997 6.016333 0.000000 2.862934 2.346804 3.706512 3.668264 4.632377 6.648636 4.598502 8.432496 5.398316 5.560167 5.061702 3.414334 4.439731 2.153188 3.868317 1.081175 7.774757 4.881799 7.189643 2.704134 3.397985 2.146724 8.749464 6.532872 5.831352 6.110782 5.196955 3.404219 5.114079 4.951425 0.000000 9.440876 6.914077 5.796395 4.789999 4.036416 2.178625 4.099320 3.313505 2.866762 2.655432 4.662494 5.214721 6.136966 5.972750 6.001679 7.227418 1.075848 6.782797 3.252491 5.754584 7.246376 7.769130 2.222064 2.335166 2.404913 4.576900 4.533548 6.437157 6.743186 5.817563 7.922578 0.000000 5.562751 6.982054 7.527226 6.053314 3.384486 6.819134 5.823760 8.983518 5.608965 4.544675 2.825482 5.152670 2.177100 5.477776 4.757192 5.380229 7.287148 1.095537 7.999441 6.397843 4.646310 4.957875 8.596283 4.547506 5.131082 2.627105 3.812751 3.080277 2.515921 4.935797 5.965832 6.812861 0.000000 4.168325 5.793336 6.182584 5.083045 2.656084 5.931943 4.489213 8.070544 4.600288 3.941945 2.814675 3.601127 2.175708 3.978560 3.060865 3.843543 6.700871 1.092011 6.947695 5.126597 2.884594 3.302524 7.938075 4.206578 4.712031 3.140024 3.830005 2.530944 3.078998 3.385324 4.588666 6.475471 1.770330 0.000000 4.085588 6.290481 7.198692 5.926162 3.932466 7.483335 6.013686 9.671120 6.125294 5.304356 3.494723 4.996266 2.175621 4.959258 4.554554 4.433522 8.182107 1.093941 8.550120 5.972969 3.981002 3.897096 9.471084 5.622573 5.854056 3.804126 4.324472 2.500114 2.516925 5.036335 4.839106 7.843937 1.769888 1.766081 0.000000 8.206537 5.935846 3.929226 4.740173 5.110983 2.150543 2.571203 2.134088 2.777865 4.253699 6.444532 3.824974 7.385215 4.698854 4.576930 5.984618 3.248487 7.714814 1.077113 4.676812 5.882087 6.474364 3.203794 4.608007 4.627329 6.897882 6.567463 7.172350 8.352015 4.395833 6.767252 4.234448 8.177019 6.932917 8.538926 0.000000 2.875446 6.020565 6.028982 6.028885 4.636728 6.591888 4.561299 8.330149 5.368751 5.592437 5.457693 3.406102 4.915559 3.870815 2.146518 3.399334 7.758858 4.053861 7.076188 5.371377 1.082867 2.153601 8.700898 5.991199 6.510605 5.985687 6.308669 4.660543 5.877730 2.474419 4.291103 7.954008 4.745732 3.099001 4.080065 6.608093 0.000000 11.403278 8.508619 6.875635 6.592962 6.490819 3.252579 5.520167 2.159612 4.609054 5.098704 7.314129 6.883247 8.740086 7.702177 7.682878 9.068059 2.194977 9.317320 3.174668 7.333130 9.045144 9.651565 1.079061 4.842536 4.915575 7.288084 7.156158 8.915281 9.411747 7.356650 9.771489 2.730828 9.389476 8.855644 10.360161 4.190869 9.735084 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3777065 0.1556475 0.1412446 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.36D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.86D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21496700437 -1580.21496700428 0.000000000085 -1580.21496700 2 1.574858821986e+03 -8.117744599398e+03 2.762015913929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1328.800S Tue Dec 14 15:39:16 2021 GINC-BELVIS22 PAULAPLA 14-Dec-2021 0 Wavefunction triflumizole_E CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.214967 RMSD=3.576e-09 Dipole=1.2134411,2.4682699,1.0072264 Quadrupole=3.8223852,-8.0417051,4.2193199,12.2874122,10.3088532,-4.9306527 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3940567305 2.2209461333 -0.3258370956 0 -2.0092838318 -1.7533405941 2.0047782834 0 -0.8453767265 -2.7126998051 0.443221912 0 0.0987365795 -1.2876250476 1.7828770159 0 1.1369513138 1.3884415266 0.6407035497 0 2.8884943832 -1.3895985207 -0.9854417983 0 0.6891698923 -0.7736297903 -1.1051514613 0 3.938108229 -3.0499588757 -2.0290028304 0 1.8265085879 -0.5333430648 -0.6048069429 0 2.2249656253 0.5424731829 0.3859322815 0 1.2636718741 2.1599784222 1.8428305472 0 -0.4890533215 -0.0571371232 -0.8804555256 0 -0.0367095901 2.9147489335 2.0606392842 0 -1.3908018649 -0.4170222496 0.1378106117 0 -0.854128594 0.9643366792 -1.7656955227 0 -2.5867983995 0.2804526801 0.3075543373 0 4.207245777 -1.3818214275 -0.5304201209 0 -0.3452719875 3.9279531415 0.9569043785 0 2.7964190514 -2.4285240957 -1.8902767273 0 -1.0450751939 -1.5300661087 1.0829987425 0 -2.0434794926 1.6597336924 -1.6039592788 0 -2.8945530704 1.3195784855 -0.5570063329 0 4.8269728951 -2.4040806843 -1.1814750661 0 3.079387336 1.1027588828 -0.0201536906 0 2.5652444875 0.038542128 1.3022142445 0 2.1119422793 2.8533799929 1.7473173814 0 1.4664823173 1.4853671747 2.6854930921 0 -0.8506978402 2.1861721848 2.1407265215 0 0.0341779087 3.4222644793 3.0291318468 0 -0.1764624262 1.2274602803 -2.5686109218 0 -3.2628668875 0.0168854787 1.1090551981 0 4.5760276309 -0.6769237683 0.1938512961 0 0.4388785698 4.6904360766 0.8942275497 0 -0.4194223324 3.438057009 -0.0162299694 0 -1.2943724578 4.4373463775 1.1477826133 0 1.8723575115 -2.6577921739 -2.3939817506 0 -2.2991329711 2.465937818 -2.2801815006 0 5.8561551137 -2.7164071422 -1.0942501122 Gaussian 16 14-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF18 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.7017405445 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441283353 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.187857 0.000000 6.125801 2.171062 0.000000 6.077988 2.170226 2.171834 0.000000 5.676206 4.650838 4.559384 3.089301 0.000000 8.155162 5.749953 4.211113 3.931506 3.664663 0.000000 5.950967 4.232393 2.917582 2.992242 2.814795 2.287089 0.000000 10.005408 7.302334 5.395124 5.690081 5.888396 2.224299 4.073178 0.000000 6.808771 4.797044 3.603739 3.042231 2.391661 1.416287 1.265552 3.580578 0.000000 6.865518 5.081367 4.475091 3.133937 1.401551 2.460455 2.512793 4.655356 1.515821 0.000000 6.059433 5.104168 5.490900 3.639593 1.434028 4.820650 4.198417 7.020481 3.682621 2.379698 0.000000 4.554812 3.675973 2.988495 2.992146 2.654715 3.632396 1.397161 5.465885 2.380038 3.054369 3.924785 0.000000 5.016284 5.068060 5.910851 4.213721 2.392344 6.030160 4.914598 8.252399 4.739781 3.680694 1.519247 4.205563 0.000000 4.024101 2.377779 2.379265 2.383887 3.146766 4.529898 2.449164 6.326509 3.303952 3.749129 4.073605 1.406959 4.078178 0.000000 4.022854 4.789220 4.289521 4.309484 3.151987 4.489659 2.416323 6.256951 3.282761 3.779986 4.351563 1.400121 4.371855 2.412365 0.000000 2.726331 2.711163 3.465533 3.442026 3.899351 5.868538 3.720053 7.689314 4.579514 4.819530 4.551463 2.434311 4.063961 1.394881 2.787150 0.000000 9.327604 6.723875 5.314905 4.715937 4.297976 1.395066 3.616223 2.258510 2.528509 2.910678 5.180858 4.892089 6.571550 5.719747 5.713832 7.044458 0.000000 4.577331 6.011994 6.679240 5.299210 2.957379 6.519686 5.237082 8.715173 5.201801 4.288777 2.549372 4.390616 1.529714 4.543441 4.056416 4.330168 7.150612 0.000000 8.704481 6.222709 4.334587 4.698000 4.871234 1.380786 2.792059 1.307241 2.486940 3.786094 6.110627 4.175829 7.224052 5.068737 4.985331 6.414674 2.221537 7.640777 0.000000 5.222125 1.352489 1.359344 1.362686 3.670770 4.446476 2.892716 6.068504 3.476800 3.933763 4.418607 2.516711 4.661434 1.500591 3.791248 2.501240 5.496542 5.504144 4.940108 0.000000 2.733820 4.967216 4.974392 4.974603 3.902211 5.831411 3.692890 7.625041 4.559024 4.840203 4.802901 2.426385 4.362507 2.787950 1.387188 2.418987 7.033855 3.819261 6.341959 4.288517 0.000000 1.764770 4.097472 4.632370 4.607857 4.206219 6.400534 4.186294 8.242869 5.071886 5.263316 4.874046 2.790411 4.190931 2.399963 2.398011 1.386348 7.598277 3.948972 6.943562 3.772355 1.391453 0.000000 10.351347 7.570342 5.908505 5.691228 5.596411 2.196657 4.448102 1.387639 3.582596 4.231948 6.532547 5.818839 7.902953 6.659552 6.630420 8.024209 1.361230 8.451002 2.150848 6.353951 7.993510 8.595206 0.000000 7.562814 6.176749 5.493288 4.224824 2.071571 2.679565 3.226638 4.692328 2.142044 1.099483 2.808068 3.849577 4.162099 4.724117 4.305650 5.734914 2.775892 4.545839 4.005919 5.015965 5.390958 6.001932 4.086642 0.000000 7.472972 4.962938 4.465371 2.841376 2.073607 2.716146 3.158273 4.745587 2.123561 1.099686 2.546929 3.755255 3.951954 4.148937 4.686286 5.252753 2.841153 4.870099 4.041269 3.942461 5.684579 5.908227 4.153376 1.773572 0.000000 6.857548 6.186491 6.436431 4.604583 2.078761 5.106258 4.828671 7.241884 4.133262 2.684480 1.099769 4.705473 2.172243 5.055221 4.970646 5.547165 5.245504 2.795955 6.449737 5.442672 5.470226 5.720791 6.602281 2.669191 2.885639 0.000000 6.629865 4.799328 5.291147 3.221014 2.073439 4.874762 4.480655 6.993182 3.876968 2.598524 1.098323 4.349647 2.166370 4.274792 5.046760 4.851340 5.106335 3.498099 6.166437 4.238956 5.545236 5.436903 6.432274 3.173070 2.283428 1.779958 0.000000 4.317469 4.108596 5.184640 3.618943 2.614803 6.044884 4.654819 8.230211 4.701186 3.903941 2.135413 3.780313 1.095361 3.328664 4.093046 3.163279 6.741543 2.165800 7.130629 3.868720 3.965165 3.493722 8.021433 4.613974 4.121175 3.062217 2.481375 0.000000 5.684034 5.657908 6.715529 4.872410 3.325227 6.886069 5.926790 9.094783 5.662578 4.480988 2.124225 5.259741 1.095707 5.013026 5.460849 4.914009 7.291375 2.166525 8.127871 5.429346 5.374822 5.085188 8.639814 4.894032 4.564879 2.506747 2.433342 1.760737 0.000000 4.879052 5.758498 5.004343 5.033571 3.471407 4.330056 2.625908 5.959629 3.311925 3.868513 4.733328 2.144242 4.929141 3.391705 1.083115 3.870254 5.493584 4.444144 4.760712 4.657542 2.145499 3.382759 6.336135 4.136513 4.890171 5.148558 5.511025 4.852997 6.016333 0.000000 2.862934 2.346804 3.706512 3.668264 4.632377 6.648636 4.598502 8.432496 5.398316 5.560167 5.061702 3.414334 4.439731 2.153188 3.868317 1.081175 7.774757 4.881799 7.189643 2.704134 3.397985 2.146724 8.749464 6.532872 5.831352 6.110782 5.196955 3.404219 5.114079 4.951425 0.000000 9.440876 6.914077 5.796395 4.789999 4.036416 2.178625 4.099320 3.313505 2.866762 2.655432 4.662494 5.214721 6.136966 5.972750 6.001679 7.227418 1.075848 6.782797 3.252491 5.754584 7.246376 7.769130 2.222064 2.335166 2.404913 4.576900 4.533548 6.437157 6.743186 5.817563 7.922578 0.000000 5.562751 6.982054 7.527226 6.053314 3.384486 6.819134 5.823760 8.983518 5.608965 4.544675 2.825482 5.152670 2.177100 5.477776 4.757192 5.380229 7.287148 1.095537 7.999441 6.397843 4.646310 4.957875 8.596283 4.547506 5.131082 2.627105 3.812751 3.080277 2.515921 4.935797 5.965832 6.812861 0.000000 4.168325 5.793336 6.182584 5.083045 2.656084 5.931943 4.489213 8.070544 4.600288 3.941945 2.814675 3.601127 2.175708 3.978560 3.060865 3.843543 6.700871 1.092011 6.947695 5.126597 2.884594 3.302524 7.938075 4.206578 4.712031 3.140024 3.830005 2.530944 3.078998 3.385324 4.588666 6.475471 1.770330 0.000000 4.085588 6.290481 7.198692 5.926162 3.932466 7.483335 6.013686 9.671120 6.125294 5.304356 3.494723 4.996266 2.175621 4.959258 4.554554 4.433522 8.182107 1.093941 8.550120 5.972969 3.981002 3.897096 9.471084 5.622573 5.854056 3.804126 4.324472 2.500114 2.516925 5.036335 4.839106 7.843937 1.769888 1.766081 0.000000 8.206537 5.935846 3.929226 4.740173 5.110983 2.150543 2.571203 2.134088 2.777865 4.253699 6.444532 3.824974 7.385215 4.698854 4.576930 5.984618 3.248487 7.714814 1.077113 4.676812 5.882087 6.474364 3.203794 4.608007 4.627329 6.897882 6.567463 7.172350 8.352015 4.395833 6.767252 4.234448 8.177019 6.932917 8.538926 0.000000 2.875446 6.020565 6.028982 6.028885 4.636728 6.591888 4.561299 8.330149 5.368751 5.592437 5.457693 3.406102 4.915559 3.870815 2.146518 3.399334 7.758858 4.053861 7.076188 5.371377 1.082867 2.153601 8.700898 5.991199 6.510605 5.985687 6.308669 4.660543 5.877730 2.474419 4.291103 7.954008 4.745732 3.099001 4.080065 6.608093 0.000000 11.403278 8.508619 6.875635 6.592962 6.490819 3.252579 5.520167 2.159612 4.609054 5.098704 7.314129 6.883247 8.740086 7.702177 7.682878 9.068059 2.194977 9.317320 3.174668 7.333130 9.045144 9.651565 1.079061 4.842536 4.915575 7.288084 7.156158 8.915281 9.411747 7.356650 9.771489 2.730828 9.389476 8.855644 10.360161 4.190869 9.735084 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3777065 0.1556475 0.1412446 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.36D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.86D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21496700437 -1580.21496700413 0.000000000238 -1580.21496700 2 1.574858821986e+03 -8.117744599398e+03 2.762015913929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9533 313.62 0.0014 0.000 89 90 0.69202 -1580.06968723 2 Singlet-A 4.5039 275.28 0.1021 0.000 86 92 0.15209 88 90 0.14351 89 91 0.65529 3 Singlet-A 4.6040 269.29 0.0693 0.000 88 90 0.68242 89 91 -0.12544 4 Singlet-A 5.0867 243.74 0.0046 0.000 88 91 0.69805 5 Singlet-A 5.1015 243.04 0.2855 0.000 85 90 -0.11807 87 90 -0.33947 89 92 0.57774 6 Singlet-A 5.1436 241.04 0.1816 0.000 86 90 -0.15466 87 90 0.60154 87 91 -0.10234 89 92 0.29215 7 Singlet-A 5.4619 227.00 0.0022 0.000 84 90 0.67547 84 91 -0.14023 8 Singlet-A 5.5017 225.36 0.0114 0.000 86 90 0.63027 87 91 -0.25752 88 92 -0.10189 9 Singlet-A 5.5075 225.12 0.0011 0.000 88 92 0.69004 10 Singlet-A 5.5614 222.94 0.0004 0.000 87 91 0.15618 89 93 0.53068 89 94 0.37866 89 95 -0.16934 PT37988.100S Tue Dec 14 16:19:00 2021 GINC-BELVIS22 PAULAPLA 14-Dec-2021 0 Electronic spectrum triflumizole_E CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.214967 RMSD=3.590e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3940567305 2.2209461333 -0.3258370956 0 -2.0092838318 -1.7533405941 2.0047782834 0 -0.8453767265 -2.7126998051 0.443221912 0 0.0987365795 -1.2876250476 1.7828770159 0 1.1369513138 1.3884415266 0.6407035497 0 2.8884943832 -1.3895985207 -0.9854417983 0 0.6891698923 -0.7736297903 -1.1051514613 0 3.938108229 -3.0499588757 -2.0290028304 0 1.8265085879 -0.5333430648 -0.6048069429 0 2.2249656253 0.5424731829 0.3859322815 0 1.2636718741 2.1599784222 1.8428305472 0 -0.4890533215 -0.0571371232 -0.8804555256 0 -0.0367095901 2.9147489335 2.0606392842 0 -1.3908018649 -0.4170222496 0.1378106117 0 -0.854128594 0.9643366792 -1.7656955227 0 -2.5867983995 0.2804526801 0.3075543373 0 4.207245777 -1.3818214275 -0.5304201209 0 -0.3452719875 3.9279531415 0.9569043785 0 2.7964190514 -2.4285240957 -1.8902767273 0 -1.0450751939 -1.5300661087 1.0829987425 0 -2.0434794926 1.6597336924 -1.6039592788 0 -2.8945530704 1.3195784855 -0.5570063329 0 4.8269728951 -2.4040806843 -1.1814750661 0 3.079387336 1.1027588828 -0.0201536906 0 2.5652444875 0.038542128 1.3022142445 0 2.1119422793 2.8533799929 1.7473173814 0 1.4664823173 1.4853671747 2.6854930921 0 -0.8506978402 2.1861721848 2.1407265215 0 0.0341779087 3.4222644793 3.0291318468 0 -0.1764624262 1.2274602803 -2.5686109218 0 -3.2628668875 0.0168854787 1.1090551981 0 4.5760276309 -0.6769237683 0.1938512961 0 0.4388785698 4.6904360766 0.8942275497 0 -0.4194223324 3.438057009 -0.0162299694 0 -1.2943724578 4.4373463775 1.1477826133 0 1.8723575115 -2.6577921739 -2.3939817506 0 -2.2991329711 2.465937818 -2.2801815006 0 5.8561551137 -2.7164071422 -1.0942501122 Gaussian 16 14-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF18 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2200.7017405445 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441283353 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.187857 0.000000 6.125801 2.171062 0.000000 6.077988 2.170226 2.171834 0.000000 5.676206 4.650838 4.559384 3.089301 0.000000 8.155162 5.749953 4.211113 3.931506 3.664663 0.000000 5.950967 4.232393 2.917582 2.992242 2.814795 2.287089 0.000000 10.005408 7.302334 5.395124 5.690081 5.888396 2.224299 4.073178 0.000000 6.808771 4.797044 3.603739 3.042231 2.391661 1.416287 1.265552 3.580578 0.000000 6.865518 5.081367 4.475091 3.133937 1.401551 2.460455 2.512793 4.655356 1.515821 0.000000 6.059433 5.104168 5.490900 3.639593 1.434028 4.820650 4.198417 7.020481 3.682621 2.379698 0.000000 4.554812 3.675973 2.988495 2.992146 2.654715 3.632396 1.397161 5.465885 2.380038 3.054369 3.924785 0.000000 5.016284 5.068060 5.910851 4.213721 2.392344 6.030160 4.914598 8.252399 4.739781 3.680694 1.519247 4.205563 0.000000 4.024101 2.377779 2.379265 2.383887 3.146766 4.529898 2.449164 6.326509 3.303952 3.749129 4.073605 1.406959 4.078178 0.000000 4.022854 4.789220 4.289521 4.309484 3.151987 4.489659 2.416323 6.256951 3.282761 3.779986 4.351563 1.400121 4.371855 2.412365 0.000000 2.726331 2.711163 3.465533 3.442026 3.899351 5.868538 3.720053 7.689314 4.579514 4.819530 4.551463 2.434311 4.063961 1.394881 2.787150 0.000000 9.327604 6.723875 5.314905 4.715937 4.297976 1.395066 3.616223 2.258510 2.528509 2.910678 5.180858 4.892089 6.571550 5.719747 5.713832 7.044458 0.000000 4.577331 6.011994 6.679240 5.299210 2.957379 6.519686 5.237082 8.715173 5.201801 4.288777 2.549372 4.390616 1.529714 4.543441 4.056416 4.330168 7.150612 0.000000 8.704481 6.222709 4.334587 4.698000 4.871234 1.380786 2.792059 1.307241 2.486940 3.786094 6.110627 4.175829 7.224052 5.068737 4.985331 6.414674 2.221537 7.640777 0.000000 5.222125 1.352489 1.359344 1.362686 3.670770 4.446476 2.892716 6.068504 3.476800 3.933763 4.418607 2.516711 4.661434 1.500591 3.791248 2.501240 5.496542 5.504144 4.940108 0.000000 2.733820 4.967216 4.974392 4.974603 3.902211 5.831411 3.692890 7.625041 4.559024 4.840203 4.802901 2.426385 4.362507 2.787950 1.387188 2.418987 7.033855 3.819261 6.341959 4.288517 0.000000 1.764770 4.097472 4.632370 4.607857 4.206219 6.400534 4.186294 8.242869 5.071886 5.263316 4.874046 2.790411 4.190931 2.399963 2.398011 1.386348 7.598277 3.948972 6.943562 3.772355 1.391453 0.000000 10.351347 7.570342 5.908505 5.691228 5.596411 2.196657 4.448102 1.387639 3.582596 4.231948 6.532547 5.818839 7.902953 6.659552 6.630420 8.024209 1.361230 8.451002 2.150848 6.353951 7.993510 8.595206 0.000000 7.562814 6.176749 5.493288 4.224824 2.071571 2.679565 3.226638 4.692328 2.142044 1.099483 2.808068 3.849577 4.162099 4.724117 4.305650 5.734914 2.775892 4.545839 4.005919 5.015965 5.390958 6.001932 4.086642 0.000000 7.472972 4.962938 4.465371 2.841376 2.073607 2.716146 3.158273 4.745587 2.123561 1.099686 2.546929 3.755255 3.951954 4.148937 4.686286 5.252753 2.841153 4.870099 4.041269 3.942461 5.684579 5.908227 4.153376 1.773572 0.000000 6.857548 6.186491 6.436431 4.604583 2.078761 5.106258 4.828671 7.241884 4.133262 2.684480 1.099769 4.705473 2.172243 5.055221 4.970646 5.547165 5.245504 2.795955 6.449737 5.442672 5.470226 5.720791 6.602281 2.669191 2.885639 0.000000 6.629865 4.799328 5.291147 3.221014 2.073439 4.874762 4.480655 6.993182 3.876968 2.598524 1.098323 4.349647 2.166370 4.274792 5.046760 4.851340 5.106335 3.498099 6.166437 4.238956 5.545236 5.436903 6.432274 3.173070 2.283428 1.779958 0.000000 4.317469 4.108596 5.184640 3.618943 2.614803 6.044884 4.654819 8.230211 4.701186 3.903941 2.135413 3.780313 1.095361 3.328664 4.093046 3.163279 6.741543 2.165800 7.130629 3.868720 3.965165 3.493722 8.021433 4.613974 4.121175 3.062217 2.481375 0.000000 5.684034 5.657908 6.715529 4.872410 3.325227 6.886069 5.926790 9.094783 5.662578 4.480988 2.124225 5.259741 1.095707 5.013026 5.460849 4.914009 7.291375 2.166525 8.127871 5.429346 5.374822 5.085188 8.639814 4.894032 4.564879 2.506747 2.433342 1.760737 0.000000 4.879052 5.758498 5.004343 5.033571 3.471407 4.330056 2.625908 5.959629 3.311925 3.868513 4.733328 2.144242 4.929141 3.391705 1.083115 3.870254 5.493584 4.444144 4.760712 4.657542 2.145499 3.382759 6.336135 4.136513 4.890171 5.148558 5.511025 4.852997 6.016333 0.000000 2.862934 2.346804 3.706512 3.668264 4.632377 6.648636 4.598502 8.432496 5.398316 5.560167 5.061702 3.414334 4.439731 2.153188 3.868317 1.081175 7.774757 4.881799 7.189643 2.704134 3.397985 2.146724 8.749464 6.532872 5.831352 6.110782 5.196955 3.404219 5.114079 4.951425 0.000000 9.440876 6.914077 5.796395 4.789999 4.036416 2.178625 4.099320 3.313505 2.866762 2.655432 4.662494 5.214721 6.136966 5.972750 6.001679 7.227418 1.075848 6.782797 3.252491 5.754584 7.246376 7.769130 2.222064 2.335166 2.404913 4.576900 4.533548 6.437157 6.743186 5.817563 7.922578 0.000000 5.562751 6.982054 7.527226 6.053314 3.384486 6.819134 5.823760 8.983518 5.608965 4.544675 2.825482 5.152670 2.177100 5.477776 4.757192 5.380229 7.287148 1.095537 7.999441 6.397843 4.646310 4.957875 8.596283 4.547506 5.131082 2.627105 3.812751 3.080277 2.515921 4.935797 5.965832 6.812861 0.000000 4.168325 5.793336 6.182584 5.083045 2.656084 5.931943 4.489213 8.070544 4.600288 3.941945 2.814675 3.601127 2.175708 3.978560 3.060865 3.843543 6.700871 1.092011 6.947695 5.126597 2.884594 3.302524 7.938075 4.206578 4.712031 3.140024 3.830005 2.530944 3.078998 3.385324 4.588666 6.475471 1.770330 0.000000 4.085588 6.290481 7.198692 5.926162 3.932466 7.483335 6.013686 9.671120 6.125294 5.304356 3.494723 4.996266 2.175621 4.959258 4.554554 4.433522 8.182107 1.093941 8.550120 5.972969 3.981002 3.897096 9.471084 5.622573 5.854056 3.804126 4.324472 2.500114 2.516925 5.036335 4.839106 7.843937 1.769888 1.766081 0.000000 8.206537 5.935846 3.929226 4.740173 5.110983 2.150543 2.571203 2.134088 2.777865 4.253699 6.444532 3.824974 7.385215 4.698854 4.576930 5.984618 3.248487 7.714814 1.077113 4.676812 5.882087 6.474364 3.203794 4.608007 4.627329 6.897882 6.567463 7.172350 8.352015 4.395833 6.767252 4.234448 8.177019 6.932917 8.538926 0.000000 2.875446 6.020565 6.028982 6.028885 4.636728 6.591888 4.561299 8.330149 5.368751 5.592437 5.457693 3.406102 4.915559 3.870815 2.146518 3.399334 7.758858 4.053861 7.076188 5.371377 1.082867 2.153601 8.700898 5.991199 6.510605 5.985687 6.308669 4.660543 5.877730 2.474419 4.291103 7.954008 4.745732 3.099001 4.080065 6.608093 0.000000 11.403278 8.508619 6.875635 6.592962 6.490819 3.252579 5.520167 2.159612 4.609054 5.098704 7.314129 6.883247 8.740086 7.702177 7.682878 9.068059 2.194977 9.317320 3.174668 7.333130 9.045144 9.651565 1.079061 4.842536 4.915575 7.288084 7.156158 8.915281 9.411747 7.356650 9.771489 2.730828 9.389476 8.855644 10.360161 4.190869 9.735084 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3777065 0.1556475 0.1412446 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1040 RedAO= T EigKep= 1.29D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.17D-07 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1154 1154 1154 1154 1154 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21914257223 -1580.25715403204 -0.038011459809 -1580.29531610093 -0.038162068890 -1580.29588077996 -0.000564679031 -1580.29592369323 -0.000042913270 -1580.29592747272 -0.000003779492 -1580.29592869661 -0.000001223890 -1580.29592873903 -0.000000042418 -1580.29592874718 -0.000000008149 -1580.29592874731 -0.000000000127 -1580.29592874770 -0.000000000392 -1580.29592875 11 1.574483927140e+03 -8.117898823705e+03 2.762464071339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT37093S Tue Dec 14 16:57:47 2021 GINC-BELVIS22 PAULAPLA 14-Dec-2021 0 Single Point triflumizole_E CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2959287 RMSD=8.453e-09 Dipole=1.2026564,2.393544,0.9839504 Quadrupole=3.4114976,-7.7081487,4.2966511,12.2728742,10.0644393,-4.760271 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3940567305 2.2209461333 -0.3258370956 0 -2.0092838318 -1.7533405941 2.0047782834 0 -0.8453767265 -2.7126998051 0.443221912 0 0.0987365795 -1.2876250476 1.7828770159 0 1.1369513138 1.3884415266 0.6407035497 0 2.8884943832 -1.3895985207 -0.9854417983 0 0.6891698923 -0.7736297903 -1.1051514613 0 3.938108229 -3.0499588757 -2.0290028304 0 1.8265085879 -0.5333430648 -0.6048069429 0 2.2249656253 0.5424731829 0.3859322815 0 1.2636718741 2.1599784222 1.8428305472 0 -0.4890533215 -0.0571371232 -0.8804555256 0 -0.0367095901 2.9147489335 2.0606392842 0 -1.3908018649 -0.4170222496 0.1378106117 0 -0.854128594 0.9643366792 -1.7656955227 0 -2.5867983995 0.2804526801 0.3075543373 0 4.207245777 -1.3818214275 -0.5304201209 0 -0.3452719875 3.9279531415 0.9569043785 0 2.7964190514 -2.4285240957 -1.8902767273 0 -1.0450751939 -1.5300661087 1.0829987425 0 -2.0434794926 1.6597336924 -1.6039592788 0 -2.8945530704 1.3195784855 -0.5570063329 0 4.8269728951 -2.4040806843 -1.1814750661 0 3.079387336 1.1027588828 -0.0201536906 0 2.5652444875 0.038542128 1.3022142445 0 2.1119422793 2.8533799929 1.7473173814 0 1.4664823173 1.4853671747 2.6854930921 0 -0.8506978402 2.1861721848 2.1407265215 0 0.0341779087 3.4222644793 3.0291318468 0 -0.1764624262 1.2274602803 -2.5686109218 0 -3.2628668875 0.0168854787 1.1090551981 0 4.5760276309 -0.6769237683 0.1938512961 0 0.4388785698 4.6904360766 0.8942275497 0 -0.4194223324 3.438057009 -0.0162299694 0 -1.2943724578 4.4373463775 1.1477826133 0 1.8723575115 -2.6577921739 -2.3939817506 0 -2.2991329711 2.465937818 -2.2801815006 0 5.8561551137 -2.7164071422 -1.0942501122