Gaussian 16 GINC-BELVIS18 PAULAPLA Optimization triflumizole_E CONF81 octanol EM64L-G16RevC.01 21-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-2951067/Gau-27387.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951067/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF81/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 CONF81 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 1.7292 1.3372 1.341 1.3361 1.3963 1.4189 1.3964 1.3826 1.371 1.264 1.3849 1.2944 1.375 1.5162 1.0939 1.0936 1.5195 1.0917 1.0981 1.402 1.3938 1.5218 1.0931 1.0932 1.3868 1.4988 1.383 1.0823 1.3846 1.0808 1.3545 1.0748 1.0916 1.09 1.0915 1.0777 1.384 1.0814 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 38 115.7955 128.5183 124.9513 106.4462 123.8567 105.86 116.5862 116.5848 126.825 113.4037 112.4142 107.1085 108.5436 108.7682 106.3 114.33 105.0759 111.0186 109.5295 110.0986 106.3683 119.7445 121.5312 118.5334 110.7687 109.2488 111.1016 109.987 108.935 106.7156 120.4784 119.4894 120.0319 121.1472 119.551 119.2914 119.6348 120.8881 119.477 105.3979 123.6795 130.9205 111.5619 111.0284 111.576 107.5017 107.5985 107.3607 111.6853 121.8324 126.4779 106.9029 106.7756 112.0606 106.588 112.0326 112.1071 119.3667 119.7888 120.8445 119.3985 119.787 120.8136 110.607 121.8722 127.5204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -66.6766 56.9222 173.321 -70.9556 168.9288 54.3364 166.0721 -14.6017 -10.1281 169.198 -176.6659 2.8609 0.0875 179.6142 177.209 -3.5026 0.3081 179.5964 -178.3663 2.3865 -122.8644 62.2308 -0.5617 -179.8098 0.6205 -179.5969 -45.0709 -170.7622 73.9828 134.1763 8.485 -106.77 -175.2706 -53.9628 63.5085 -57.6737 63.6342 -178.8946 58.9542 -179.7379 -62.2667 -176.9835 3.2047 -1.9264 178.2618 176.3957 -2.4223 1.431 -177.3869 59.6377 179.5284 -60.7502 -61.2338 58.6569 178.3783 -177.871 -57.9803 61.7411 1.1342 -179.0094 -179.0549 0.8014 -62.62 57.5414 177.3302 117.5673 -122.2713 -2.4825 -0.1392 179.82 178.6818 -1.359 179.8565 0.1971 -0.0019 -179.6613 -0.4316 179.8011 -179.9104 0.3223 179.6467 -0.6953 -0.3121 179.346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2179.4558447321 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= 1.46D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.26D-07 NBFU= 602 Berny optimization. local minimum Step number 93 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00297 0.00365 0.00445 0.00722 0.00862 0.01125 0.01311 0.01732 0.01807 0.02014 0.02050 0.02164 0.02205 0.02265 0.02297 0.02317 0.02443 0.02470 0.02541 0.03168 0.03686 0.03872 0.04019 0.04624 0.04764 0.05184 0.05517 0.05541 0.05655 0.05948 0.06969 0.07902 0.09786 0.10853 0.11696 0.11908 0.12039 0.12930 0.13940 0.14935 0.15073 0.15608 0.15852 0.15923 0.15956 0.15995 0.16038 0.16141 0.16226 0.19119 0.21041 0.21531 0.22368 0.22853 0.23014 0.23618 0.23957 0.24119 0.24400 0.24856 0.25329 0.25852 0.26450 0.26933 0.29081 0.30114 0.30351 0.30965 0.33369 0.33967 0.34033 0.34276 0.34463 0.34563 0.34713 0.34787 0.35102 0.35225 0.35629 0.35766 0.35987 0.36206 0.36295 0.36308 0.36744 0.40228 0.41253 0.42113 0.43495 0.43747 0.44591 0.45257 0.45885 0.46841 0.47563 0.48425 0.48948 0.49815 0.50698 0.51337 0.52779 0.54596 0.58258 0.60115 0.62070 0.66891 0.85530 -8.93441419e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.32977 2.56747 2.56460 2.55766 2.68009 2.72772 2.66505 2.63478 2.61147 2.40361 2.63971 2.46943 2.62564 2.87777 2.06082 2.06543 2.88084 2.06404 2.07399 2.66325 2.64713 2.89258 2.07038 2.06776 2.63222 2.84328 2.62569 2.04694 2.62438 2.04317 2.57158 2.03145 2.06898 2.06657 2.06717 2.03589 2.62713 2.04632 2.03906 2.01388 2.23151 2.19384 1.85781 2.15372 1.84753 2.04121 2.02150 2.21963 1.97145 1.94721 1.85773 1.90173 1.90313 1.87963 1.99157 1.81562 1.91584 1.92651 1.92923 1.87904 2.08718 2.12645 2.06639 1.93946 1.89842 1.92071 1.92408 1.90719 1.87282 2.10753 2.09101 2.08463 2.11422 2.07682 2.09212 2.08123 2.10192 2.10003 1.84331 2.13979 2.30006 1.94130 1.93503 1.94087 1.88126 1.88316 1.87965 1.94709 2.12129 2.21472 1.85503 1.85505 1.95826 1.85545 1.96836 1.96320 2.08054 2.09831 2.10433 2.08008 2.08728 2.11581 1.92900 2.12306 2.23111 -1.09064 1.05875 3.10461 -1.09212 3.09081 1.08426 2.94125 -0.24109 -0.19177 2.90907 -3.12900 0.01918 0.00534 -3.12967 3.13350 -0.02088 -0.00104 3.12777 3.13335 0.03780 -2.13648 1.09206 -0.00364 -3.13160 0.00721 -3.13810 -0.90359 -3.07800 1.15801 2.19241 0.01799 -2.02918 -3.00547 -0.88426 1.16280 -0.96843 1.15277 -3.08335 1.10848 -3.05349 -1.00643 -3.09745 0.03736 -0.03981 3.09499 3.08564 -0.04736 0.03000 -3.10301 1.06800 -3.12212 -1.03138 -1.03814 1.05492 -3.13752 -3.09235 -0.99929 1.09145 0.02182 -3.12225 -3.11301 0.02610 -1.13582 0.95842 3.05677 1.99908 -2.18987 -0.09151 -0.00232 3.13576 3.13061 -0.01450 3.14136 0.00692 0.00225 -3.13219 -0.00777 3.13782 3.12638 -0.01121 3.13210 -0.01667 -0.00596 3.12845 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 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-0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00006 0.00000 0.00006 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00014 -0.00014 -0.00022 -0.00024 -0.00025 -0.00044 -0.00040 -0.00034 -0.00030 0.00010 -0.00007 0.00001 -0.00016 -0.00002 -0.00014 0.00006 -0.00006 -0.00002 -0.00007 0.00013 0.00009 -0.00010 0.00002 0.00011 0.00003 0.00027 0.00033 0.00032 0.00031 0.00037 0.00036 0.00004 0.00007 0.00011 0.00006 0.00009 0.00013 0.00007 0.00010 0.00014 0.00003 -0.00002 0.00007 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00010 -0.00009 -0.00008 -0.00013 -0.00012 -0.00011 -0.00019 -0.00018 -0.00017 -0.00006 0.00000 -0.00001 0.00005 -0.00042 -0.00040 -0.00035 -0.00047 -0.00045 -0.00040 -0.00004 -0.00000 -0.00004 -0.00001 0.00002 -0.00000 -0.00005 -0.00007 -0.00007 0.00001 0.00012 0.00021 0.00003 0.00005 0.00000 0.00002 3.32977 2.56753 2.56455 2.55769 2.68006 2.72770 2.66506 2.63476 2.61146 2.40361 2.63973 2.46942 2.62563 2.87779 2.06082 2.06543 2.88084 2.06403 2.07399 2.66325 2.64712 2.89259 2.07038 2.06775 2.63222 2.84325 2.62569 2.04695 2.62439 2.04317 2.57158 2.03144 2.06898 2.06657 2.06717 2.03589 2.62711 2.04631 2.03906 2.01383 2.23152 2.19383 1.85781 2.15365 1.84753 2.04122 2.02158 2.21956 1.97146 1.94719 1.85774 1.90168 1.90318 1.87964 1.99158 1.81562 1.91582 1.92652 1.92921 1.87905 2.08716 2.12647 2.06639 1.93947 1.89844 1.92064 1.92409 1.90717 1.87288 2.10754 2.09098 2.08464 2.11422 2.07684 2.09210 2.08122 2.10193 2.10004 1.84332 2.13979 2.30006 1.94130 1.93505 1.94088 1.88126 1.88314 1.87963 1.94709 2.12128 2.21473 1.85505 1.85502 1.95820 1.85545 1.96842 1.96321 2.08054 2.09831 2.10433 2.08008 2.08727 2.11581 1.92900 2.12306 2.23112 -1.09071 1.05861 3.10447 -1.09234 3.09056 1.08401 2.94082 -0.24149 -0.19211 2.90876 -3.12890 0.01910 0.00535 -3.12983 3.13348 -0.02102 -0.00098 3.12771 3.13333 0.03773 -2.13635 1.09214 -0.00374 -3.13158 0.00732 -3.13807 -0.90331 -3.07767 1.15833 2.19272 0.01837 -2.02882 -3.00543 -0.88419 1.16291 -0.96837 1.15287 -3.08322 1.10856 -3.05339 -1.00629 -3.09742 0.03734 -0.03974 3.09502 3.08566 -0.04733 0.02997 -3.10302 1.06791 -3.12220 -1.03146 -1.03827 1.05480 -3.13764 -3.09254 -0.99946 1.09128 0.02176 -3.12225 -3.11302 0.02615 -1.13624 0.95801 3.05642 1.99861 -2.19032 -0.09191 -0.00235 3.13575 3.13057 -0.01451 3.14138 0.00692 0.00220 -3.13226 -0.00785 3.13783 3.12650 -0.01100 3.13214 -0.01662 -0.00596 3.12847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.001445 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.537271e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.762 1.3586 1.3571 1.3535 1.4182 1.4434 1.4103 1.3943 1.3819 1.2719 1.3969 1.3068 1.3894 1.5228 1.0905 1.093 1.5245 1.0922 1.0975 1.4093 1.4008 1.5307 1.0956 1.0942 1.3929 1.5046 1.3895 1.0832 1.3888 1.0812 1.3608 1.075 1.0949 1.0936 1.0939 1.0773 1.3902 1.0829 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.3867 127.856 125.6978 106.4447 123.3991 105.8557 116.9528 115.8236 127.1757 112.9555 111.5669 106.4404 108.9611 109.0412 107.6948 114.1085 104.0271 109.7695 110.381 110.537 107.6609 119.5863 121.8365 118.3952 111.1231 108.7716 110.0484 110.2414 109.2738 107.3048 120.7525 119.806 119.4404 121.1359 118.9928 119.8695 119.2459 120.4312 120.3228 105.614 122.6011 131.7835 111.2284 110.8692 111.2037 107.7883 107.8969 107.6959 111.5599 121.5411 126.8944 106.2856 106.2863 112.1999 106.3094 112.7785 112.4833 119.2059 120.2245 120.5693 119.1797 119.5921 121.2269 110.5238 121.6424 127.8334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -62.4892 60.662 177.881 -62.574 177.0902 62.1238 168.5214 -13.8136 -10.9878 166.6771 -179.2784 1.0987 0.3061 -179.3169 179.5365 -1.1961 -0.0595 179.2079 179.5276 2.1658 -122.4114 62.5702 -0.2084 -179.4277 0.413 -179.7996 -51.7718 -176.3565 66.349 125.6158 1.031 -116.2634 -172.2008 -50.6645 66.6233 -55.4872 66.0491 -176.663 63.5114 -174.9523 -57.6645 -177.4707 2.1405 -2.2812 177.33 176.7943 -2.7135 1.7186 -177.7891 61.1922 -178.8842 -59.0935 -59.4812 60.4424 -179.7669 -177.1786 -57.255 62.5357 1.2504 -178.8918 -178.3622 1.4956 -65.0776 54.9133 175.1403 114.5387 -125.4704 -5.2434 -0.1327 179.6657 179.3708 -0.8308 179.9867 0.3967 0.1287 -179.4612 -0.4454 179.7838 179.1286 -0.6422 179.4564 -0.9553 -0.3413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0424996433 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 6.017406 0.000000 6.067331 2.151546 0.000000 5.149773 2.145896 2.146273 0.000000 7.708546 5.781224 4.359022 6.295539 0.000000 8.055626 4.447074 4.064061 5.888062 2.865049 0.000000 5.895084 2.896403 2.867439 4.153166 3.531713 2.264439 0.000000 9.903840 5.271411 5.345145 7.053874 4.775544 2.206024 4.018805 0.000000 6.718445 3.936846 3.383476 5.068308 2.435245 1.396431 1.264015 3.539126 0.000000 6.671762 5.091618 4.051303 5.752836 1.396273 2.478733 2.488813 4.661303 1.516243 0.000000 7.717710 5.398293 3.611208 5.605072 1.418947 3.424791 3.820322 5.116405 3.000704 2.384806 0.000000 4.511764 2.979388 2.941607 3.644928 4.107078 3.582098 1.384859 5.402324 2.337952 2.945439 4.303547 0.000000 6.953061 5.660635 3.674334 5.301098 2.469598 4.663759 4.402105 6.492858 3.880692 3.065557 1.519511 4.414751 0.000000 3.984433 2.353785 2.356409 2.353534 4.935678 4.566823 2.410359 6.197691 3.424085 4.002944 4.746891 1.401960 4.567913 0.000000 3.981913 4.266837 4.260110 4.755975 4.531433 4.335504 2.424716 6.261158 3.048280 3.208519 5.018929 1.393769 4.997276 2.403088 0.000000 2.694030 3.408574 3.442133 2.696506 5.917687 5.872299 3.679930 7.565492 4.641061 4.963191 5.720962 2.420925 5.225685 1.386772 2.771566 0.000000 9.193189 5.800274 5.244956 7.181973 2.914924 1.382582 3.576552 2.244128 2.503253 2.964806 3.704252 4.817858 5.113532 5.864103 5.385579 7.130262 0.000000 7.542453 5.892156 3.746097 5.178357 3.788517 5.634522 5.341496 7.188740 4.989512 4.454969 2.502978 5.337262 1.521843 5.133252 6.110988 5.714427 6.131656 0.000000 8.625077 4.107897 4.214468 5.870383 4.131184 1.371022 2.754766 1.294364 2.454245 3.778463 4.420813 4.132129 5.649575 4.906637 5.064488 6.272217 2.205572 6.388337 0.000000 5.189265 1.337241 1.340968 1.336138 5.215622 4.587926 2.829573 5.850671 3.765781 4.577714 4.705025 2.506151 4.661711 1.498836 3.777055 2.500039 5.905634 4.856946 4.624863 0.000000 2.698731 4.928317 4.949035 4.939606 5.589719 5.693614 3.689273 7.615094 4.372018 4.351553 5.954886 2.418519 5.613857 2.779355 1.382979 2.407475 6.741608 6.616106 6.394429 4.278069 0.000000 1.729157 4.573933 4.608317 4.081111 6.192007 6.335157 4.166040 8.176963 5.012991 5.097897 6.250935 2.782632 5.704145 2.395683 2.388588 1.384638 7.497926 6.424092 6.899951 3.770480 1.383996 0.000000 10.220144 6.178234 5.883194 7.773629 4.169737 2.177308 4.392858 1.374958 3.545372 4.269160 4.743227 5.740242 6.209637 6.694120 6.421649 8.025728 1.354494 7.049836 2.130405 6.527210 7.798184 8.499430 0.000000 5.704747 4.979566 3.858475 5.291944 2.076257 3.374454 2.626234 5.574460 2.133178 1.093859 2.674598 2.528878 2.773924 3.440386 2.619211 4.179358 4.034339 4.176781 4.561520 4.239208 3.540506 4.211404 5.310341 0.000000 7.038907 5.908022 5.082013 6.690139 2.010935 2.851874 3.097537 4.923347 2.135850 1.093569 3.291092 3.527022 3.964263 4.752559 3.416798 5.619690 3.023422 5.420864 4.184250 5.486916 4.548345 5.525261 4.350173 1.750399 0.000000 8.773652 6.241076 4.422826 6.456680 2.002775 3.974682 4.774099 5.345755 3.862110 3.260547 1.091725 5.366967 2.147064 5.791837 6.086598 6.776586 3.937841 2.719178 4.885507 5.616556 7.036263 7.332560 4.827960 3.679017 4.012394 0.000000 7.625308 4.489484 2.760641 4.865958 2.082511 2.957285 3.282411 4.468689 2.656426 2.643256 1.098067 3.921213 2.159026 4.239314 4.892962 5.358927 3.511736 2.740646 3.695232 3.932106 5.894827 6.081684 4.368428 2.979919 3.656974 1.753076 0.000000 7.304871 6.671081 4.736356 6.276227 2.690769 5.303429 5.161540 7.190103 4.520958 3.399385 2.144486 5.110225 1.093064 5.379780 5.450039 5.905138 5.559200 2.155915 6.416783 5.649812 5.978699 6.178779 6.730915 3.075537 4.075540 2.493937 3.058027 0.000000 5.862794 5.076967 3.235388 4.607546 2.788157 4.631328 3.854581 6.602704 3.585872 2.854550 2.167961 3.581443 1.093190 3.658121 4.095363 4.193844 5.309519 2.142609 5.600942 3.976518 4.590080 4.621177 6.451286 2.225494 3.769369 3.063766 2.524029 1.754203 0.000000 4.831423 4.993319 4.988246 5.728528 4.389680 4.115150 2.662913 6.032950 2.961017 3.002274 5.163949 2.145240 5.338576 3.386176 1.082338 3.853636 4.978366 6.606950 4.952282 4.647696 2.132782 3.367013 6.039600 2.651609 2.864911 6.168763 5.143751 5.671194 4.565250 0.000000 2.822516 3.651737 3.698479 2.353273 6.703713 6.701959 4.558982 8.285966 5.530278 5.870734 6.321565 3.405530 5.698455 2.151737 3.852198 1.080751 7.980634 5.925019 7.002068 2.717103 3.380436 2.134941 8.822055 5.080544 6.600617 7.328341 5.907074 6.412504 4.704440 4.934207 0.000000 9.293914 6.525352 5.740447 7.709203 2.485855 2.171365 4.071504 3.297001 2.855568 2.742097 3.540975 5.141579 4.893706 6.250983 5.513648 7.422287 1.074796 6.042666 3.237687 6.450225 6.813229 7.655750 2.212913 3.829958 2.573214 3.689130 3.675357 5.133793 5.168472 5.010347 8.308702 0.000000 8.623702 6.692908 4.554827 6.101813 4.073535 6.016008 6.085495 7.386055 5.578531 5.005274 2.766152 6.246353 2.174514 6.128427 7.031605 6.781332 6.307909 1.091564 6.749511 5.761817 7.616311 7.489767 7.140051 4.902862 5.911601 2.529444 3.098125 2.521219 3.063641 7.437904 6.996185 6.161960 0.000000 7.280054 6.396741 4.294856 5.342982 4.618376 6.558672 6.005839 8.198696 5.772953 5.155688 3.457754 5.770604 2.166719 5.410543 6.427918 5.735609 7.111563 1.090032 7.333158 5.235165 6.714500 6.381409 8.079851 4.681127 6.080070 3.722993 3.746255 2.496321 2.476146 7.006899 5.819434 6.982258 1.759357 0.000000 7.436966 5.093236 2.953658 4.362784 4.125824 5.414351 5.007692 6.797274 4.834104 4.637404 2.775085 5.057859 2.174605 4.679165 6.028607 5.350226 6.071273 1.091454 5.960667 4.124327 6.571671 6.258917 6.859181 4.406710 5.689434 3.086904 2.560045 3.073300 2.508909 6.617954 5.469346 6.174317 1.761592 1.757678 0.000000 8.158008 3.207633 3.747517 5.132523 4.733728 2.144697 2.543101 2.120234 2.749685 4.224554 4.844097 3.803522 5.889320 4.365569 4.872441 5.721141 3.233836 6.505123 1.077689 3.940652 6.114295 6.462973 3.183137 4.807058 4.742402 5.423409 3.980416 6.759165 5.698557 4.941065 6.370280 4.222074 6.976585 7.380069 5.936708 0.000000 2.855375 5.977326 6.003797 5.994159 6.172789 6.406032 4.559113 8.348150 5.111980 4.922945 6.684996 3.393831 6.315659 3.860686 2.137280 3.390348 7.339532 7.402699 7.178613 5.359342 1.081376 2.149298 8.433846 4.121906 4.909526 7.741026 6.742592 6.529368 5.318292 2.449854 4.275163 7.307908 8.379667 7.450238 7.463783 6.972585 0.000000 11.262211 7.216772 6.891163 8.811694 4.893190 3.232052 5.462226 2.149378 4.571499 5.143787 5.488226 6.799786 6.989915 7.767774 7.428563 9.095629 2.185721 7.800232 3.154617 7.582156 8.805814 9.546724 1.078539 6.216620 5.119418 5.400664 5.205647 7.428594 7.330419 6.981212 9.893343 2.715726 7.771681 8.850811 7.660592 4.170060 9.397747 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3379462 0.1481524 0.1439466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.037786 0.000000 6.150368 2.172983 0.000000 5.183094 2.170054 2.169164 0.000000 7.635681 5.792290 4.248134 6.164154 0.000000 8.125290 4.547533 4.015807 5.913295 2.915991 0.000000 5.949757 2.970126 2.851786 4.188884 3.516474 2.287533 0.000000 10.020254 5.384023 5.250191 7.079210 4.811503 2.223638 4.077344 0.000000 6.768384 4.029793 3.373940 5.098120 2.452583 1.410282 1.271936 3.575187 0.000000 6.715050 5.188244 4.076537 5.777443 1.418241 2.485758 2.505544 4.676723 1.522848 0.000000 7.486972 5.275345 3.376667 5.306121 1.443450 3.470613 3.716552 5.144306 2.983256 2.418738 0.000000 4.554150 3.028454 2.959398 3.676984 4.055038 3.613184 1.396874 5.472887 2.350563 2.961786 4.129912 0.000000 6.426256 5.281188 3.301005 4.748665 2.491031 4.588609 4.080774 6.423597 3.708511 3.014431 1.524477 3.969183 0.000000 4.019779 2.377925 2.384696 2.377638 4.838806 4.590811 2.425171 6.248550 3.438726 4.019871 4.498038 1.409330 4.021634 0.000000 4.021038 4.308530 4.294773 4.790295 4.513076 4.383898 2.444966 6.362791 3.069559 3.231805 4.885834 1.400802 4.592859 2.413734 0.000000 2.723887 3.409593 3.488300 2.709425 5.810967 5.904971 3.703648 7.628970 4.662266 4.983633 5.450424 2.435973 4.639885 1.392910 2.788361 0.000000 9.262695 5.909244 5.189665 7.196424 2.992402 1.394263 3.608741 2.260122 2.519172 2.956477 3.819613 4.854192 5.155586 5.887872 5.444021 7.161237 0.000000 6.908826 5.487581 3.365338 4.508034 3.822072 5.630720 5.078747 7.184787 4.890798 4.456734 2.519700 4.927185 1.530687 4.570539 5.725304 5.059635 6.241633 0.000000 8.727254 4.210422 4.130545 5.899873 4.158379 1.381929 2.801528 1.306764 2.484561 3.798279 4.416609 4.190421 5.516566 4.949914 5.147211 6.327388 2.223646 6.318346 0.000000 5.221230 1.358649 1.357128 1.353453 5.123490 4.609686 2.848735 5.874700 3.791199 4.610127 4.463923 2.521520 4.169292 1.504601 3.795852 2.502847 5.925335 4.323566 4.646873 0.000000 2.730717 4.953479 4.997888 4.969050 5.546974 5.743877 3.714609 7.720003 4.396249 4.374683 5.781301 2.430150 5.152403 2.790148 1.389454 2.421405 6.799519 6.133642 6.480270 4.294353 0.000000 1.762036 4.578576 4.657023 4.098017 6.103409 6.373366 4.187786 8.259739 5.031865 5.114554 6.009951 2.792161 5.154994 2.399795 2.397576 1.388763 7.538072 5.816394 6.968923 3.776349 1.390215 0.000000 10.316988 6.295989 5.801887 7.790157 4.224348 2.194805 4.443977 1.389431 3.573777 4.268413 4.828494 5.798657 6.230075 6.733468 6.509755 8.074761 1.360823 7.141206 2.151809 6.549331 7.886953 8.565123 0.000000 5.732467 5.115268 4.000725 5.392345 2.082724 3.390590 2.645898 5.607614 2.141861 1.090540 2.716020 2.540116 2.710523 3.493115 2.576196 4.224550 4.027231 4.180708 4.601157 4.339629 3.508186 4.214718 5.317456 0.000000 7.238354 6.047302 5.122687 6.778473 2.020748 2.800971 3.167520 4.873752 2.144692 1.092978 3.322254 3.649545 3.967295 4.866501 3.591443 5.762158 2.909433 5.451253 4.162580 5.574682 4.734467 5.691279 4.254750 1.763079 0.000000 8.465703 6.162845 4.185557 6.123361 2.010177 4.132408 4.735612 5.516714 3.912250 3.292642 1.092241 5.218912 2.162591 5.542250 5.960947 6.468275 4.184307 2.732160 5.007111 5.381279 6.837601 7.046237 5.062639 3.678838 4.030503 0.000000 7.553929 4.438641 2.599355 4.695822 2.088001 2.961382 3.228362 4.414329 2.662176 2.709323 1.097511 3.847340 2.168518 4.116773 4.858037 5.237755 3.542660 2.800544 3.637068 3.796027 5.843924 5.987504 4.355804 3.117692 3.682832 1.767733 0.000000 6.583639 6.263547 4.360104 5.672952 2.676497 5.221045 4.794415 7.150444 4.304175 3.258611 2.144599 4.580463 1.095598 4.756295 4.916029 5.195387 5.613832 2.168814 6.295475 5.122726 5.352095 5.464842 6.784251 2.838631 4.008506 2.521505 3.061568 0.000000 5.411324 4.568940 2.830836 4.041883 2.813156 4.417551 3.391467 6.373838 3.300040 2.789648 2.159865 3.012074 1.094210 3.011878 3.616316 3.579124 5.218521 2.155459 5.311782 3.401874 4.110233 4.074810 6.322307 2.213627 3.784764 3.066669 2.490418 1.763751 0.000000 4.876089 5.038863 5.009181 5.761067 4.411146 4.163315 2.673875 6.144425 2.974316 3.018684 5.089838 2.146269 5.024301 3.394346 1.083197 3.871448 5.044300 6.316547 5.038642 4.663588 2.145463 3.381155 6.139983 2.558955 3.044730 6.116658 5.136137 5.236358 4.179769 0.000000 2.858500 3.628134 3.737476 2.346813 6.572299 6.721738 4.575721 8.327253 5.544214 5.885188 6.017368 3.416959 5.091107 2.152855 3.869541 1.081197 7.995658 5.200690 7.038720 2.706765 3.399128 2.147977 8.850028 5.137937 6.729762 6.966584 5.759079 5.683449 4.113205 4.952617 0.000000 9.324186 6.613717 5.683346 7.697287 2.580406 2.171333 4.077279 3.316171 2.846584 2.704167 3.693633 5.146118 4.998434 6.244533 5.537515 7.419800 1.074996 6.205818 3.250991 6.448356 6.834706 7.659422 2.226419 3.781326 2.403421 3.963342 3.732761 5.252513 5.158181 5.043613 8.292066 0.000000 7.942258 6.401224 4.237253 5.487675 4.097969 6.116060 5.907914 7.526107 5.548971 5.008469 2.792516 5.896562 2.180677 5.628432 6.676873 6.152982 6.523773 1.094859 6.810699 5.312030 7.135450 6.878869 7.364096 4.870704 5.926616 2.555399 3.192611 2.520150 3.074153 7.180029 6.284416 6.411377 0.000000 6.404414 5.831731 3.860441 4.493446 4.649135 6.489921 5.633709 8.134064 5.599191 5.117058 3.474355 5.219627 2.175214 4.676678 5.889413 4.859758 7.179557 1.093583 7.188482 4.556547 6.047962 5.555662 8.129327 4.631685 6.090322 3.749385 3.791442 2.520186 2.484792 6.582259 4.852309 7.118089 1.768108 0.000000 7.028739 4.740784 2.618537 3.785371 4.161989 5.407725 4.816916 6.746194 4.783497 4.695380 2.775179 4.773601 2.179641 4.259541 5.785456 4.881956 6.145525 1.093897 5.871185 3.675113 6.267714 5.853701 6.894767 4.525099 5.756105 3.063236 2.609226 3.083533 2.523491 6.443237 4.933119 6.296603 1.769583 1.766290 0.000000 8.270056 3.309126 3.664469 5.178129 4.738492 2.151285 2.590058 2.135103 2.777796 4.249133 4.787395 3.867053 5.674187 4.419133 4.955812 5.787436 3.250106 6.341780 1.077344 3.969690 6.203979 6.540793 3.205529 4.859703 4.750831 5.479714 3.893328 6.550065 5.324374 5.022040 6.419641 4.230874 6.947315 7.124343 5.767209 0.000000 2.874365 6.003309 6.056421 6.022388 6.155624 6.468548 4.590703 8.472925 5.144144 4.953828 6.543059 3.409743 5.902594 3.872984 2.148946 3.402109 7.413857 6.956041 7.279521 5.377070 1.082865 2.153263 8.543146 4.073320 5.115924 7.567210 6.714312 5.938319 4.917245 2.474057 4.292309 7.346230 7.916409 6.823155 7.193500 7.073984 0.000000 11.359505 7.333136 6.800953 8.818773 4.952978 3.250874 5.514361 2.160521 4.600048 5.140121 5.593349 6.859063 7.054859 7.804787 7.521325 9.142144 2.194861 7.937191 3.175104 7.599118 8.899116 9.613203 1.079023 6.216989 5.011604 5.663750 5.197279 7.542325 7.243833 7.090356 9.916317 2.739433 8.049222 8.958119 7.722740 4.192306 9.514933 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571496 0.1475191 0.1468886 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= 619 619 619 619 619 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 2179.0851536257 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 -0.0438569674 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 2143.3302347319 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 -0.0413476773 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 2170.9080737890 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 -0.0429256027 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 2170.1628240553 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 -0.0430612532 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 2183.7288885063 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 -0.0440149010 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 2176.1246622258 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 -0.0435585491 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 2180.7486940060 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 -0.0439775235 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 2185.5501702588 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 -0.0444587681 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 2185.4806867091 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 -0.0444491609 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 2190.5303896532 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 -0.0450100181 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 2185.0712339146 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 -0.0443698397 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 2184.1978571270 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 -0.0443128668 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 2187.1225589747 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 -0.0445777546 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 2191.5132571659 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 -0.0450746906 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 2187.4197532917 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 -0.0446407585 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 2183.5982820704 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 -0.0442448576 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 2187.8994710430 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 -0.0447079570 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 2185.3666896472 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 -0.0444336951 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 2186.4916317066 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 -0.0445574293 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 2184.5290717427 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 -0.0443422392 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 2181.5896521561 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 -0.0440766945 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 2185.8093805760 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 -0.0444807526 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 2185.0295598122 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 -0.0443859042 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 2187.6353223763 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 -0.0446943504 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 2186.8086500542 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 -0.0445779417 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 2185.7691853180 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 -0.0444749234 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 2186.0707224780 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 -0.0445125438 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 2186.1670763187 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 -0.0445209377 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 2185.0886698950 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 -0.0443951465 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 2184.8194868298 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 -0.0443507315 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 2186.2090965338 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 -0.0445278990 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 2186.6320513432 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 -0.0445794600 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 2185.9713981029 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 -0.0444992745 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 2185.9098298203 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 -0.0445935773 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 2186.5049622577 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 -0.0445786105 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 2186.0037159962 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 -0.0445077437 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 2187.6266328142 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 -0.0446890944 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 2186.7295069698 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 -0.0445856891 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 2186.2301730390 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 -0.0445286572 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 2180.4661128617 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 -0.0438673698 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 2176.3393747652 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 -0.0436566945 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 2186.1545510258 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 -0.0445166562 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 2186.7855604210 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 -0.0445757712 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 2182.0534572247 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 -0.0442636603 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 2193.3994490925 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 -0.0452569076 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 2187.3970806941 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 -0.0446808052 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 2187.0050896199 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 -0.0446133228 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 2185.9330289694 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 -0.0444917587 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 2186.0719249572 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 -0.0445426925 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 2186.4420848133 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 -0.0445499704 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 2186.2099476085 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 -0.0445227508 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 2186.3218801655 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 -0.0445610690 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 2186.8864542130 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 -0.0446014268 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 2187.1967842922 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 -0.0446496333 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 2186.7358225804 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 -0.0445913959 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 2187.1334882546 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 -0.0446451122 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 2187.0041499875 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 -0.0446277959 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 2187.0934076871 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 -0.0446397403 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 2186.8579866990 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 -0.0446206196 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 2186.7461040020 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 -0.0445955182 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 2187.1814167642 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 -0.0446477954 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 2187.1697400699 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 -0.0446465792 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 2187.1651816237 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 -0.0446460321 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 2187.1626691289 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 -0.0446457305 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 2187.1612017709 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 -0.0446455544 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 2187.1603191455 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 -0.0446454484 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 2187.1597810306 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 -0.0446453838 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 2187.1594440569 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 -0.0446453434 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 2187.1592379056 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 -0.0446453186 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 2187.1591047871 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 -0.0446453027 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 2187.2024605064 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 -0.0446506771 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 2187.1594078487 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 -0.0446453432 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 2187.1596219378 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 -0.0446453717 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 2187.1597760270 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 -0.0446453923 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 2187.1598886973 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 -0.0446454073 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 2187.1599718280 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 -0.0446454184 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 2187.1600338338 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 -0.0446454266 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 2187.1600802473 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 -0.0446454328 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 2187.1601145711 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 -0.0446454374 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 2187.1601408239 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 -0.0446454409 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 2187.1601606927 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 -0.0446454435 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 2186.1922467432 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 -0.0445641187 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 2186.8882248840 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 -0.0446224234 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 2186.9647794330 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 -0.0446222538 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 2186.7828097962 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 -0.0446088222 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 2186.7927381546 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 -0.0446078944 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 2186.8672511067 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 -0.0446108671 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 2186.7995742520 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 -0.0446081006 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 2186.3201082856 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 -0.0445512514 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 2186.6679326160 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 -0.0445947916 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 2186.7433395449 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 -0.0445997323 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 2186.7930998258 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 -0.0446014851 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= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.87D-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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.70136626294 -1579.89843192297 -0.197065660032 -1580.17477113764 -0.276339214677 -1580.19875140709 -0.023980269443 -1580.21077744252 -0.012026035437 -1580.21123200845 -0.000454565927 -1580.21129401883 -0.000062010376 -1580.21130079560 -0.000006776776 -1580.21130112729 -0.000000331685 -1580.21130119989 -0.000000072601 -1580.21130120492 -0.000000005035 -1580.21130120554 -0.000000000615 -1580.21130120551 0.000000000029 -1580.21130120563 -0.000000000123 -1580.21130120564 -0.000000000007 -1580.21130121 15 1.575503342843e+03 -8.074799302792e+03 2.739673366983e+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. -9.07258201e-01 1.31223303e+00 -2.12005700e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014221249 0.005377271 0.000901332 0.004199262 -0.015440042 -0.005607840 0.013679357 0.004876653 0.007738583 -0.010517884 -0.003419068 0.011670410 0.010044489 0.006842355 -0.002628160 -0.000971286 0.001891472 0.000200430 -0.002843222 -0.007658207 -0.000798816 0.008651918 -0.013001884 -0.000934141 -0.000639670 0.005906604 -0.001291770 -0.009110831 0.001597719 -0.007660873 0.000207818 -0.003668475 0.011077492 -0.000362767 0.000763051 0.000010503 -0.002730925 0.001664361 -0.000333699 -0.001563417 0.000735143 -0.000305784 0.000822786 0.001969798 -0.004874704 -0.003507162 -0.001352919 0.004188347 0.005918768 0.008970318 -0.002655805 -0.000807954 -0.000424123 0.003543420 -0.013108749 -0.008081499 0.004129825 -0.005927502 0.010039333 -0.008150776 -0.000228856 0.002887340 -0.004328812 0.006946521 -0.002707309 -0.000084859 0.012280484 0.002722513 -0.002607326 0.000999698 -0.000523764 0.000988008 0.001525491 -0.000472443 -0.000357201 0.001272467 0.000802032 -0.000410855 -0.000837470 -0.000987438 -0.001829208 0.001172608 0.001461338 -0.000840134 -0.000274032 -0.001032276 -0.001612882 0.001444943 -0.000114231 0.000070803 0.000736456 -0.001066356 0.001010480 -0.001755341 0.000378337 0.000659137 0.002200788 0.000545479 0.000812261 -0.001785450 0.001398788 0.001015488 -0.000349907 -0.002329370 -0.000187246 -0.000167576 0.000781299 0.000130994 -0.001012279 0.000766061 -0.000552569 0.000619674 -0.000097860 -0.000094052 0.015440042 0.004957021 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21529287859 -1580.21529585803 -0.000002979434 -1580.21529586372 -0.000000005691 -1580.21529589404 -0.000000030320 -1580.21529589425 -0.000000000213 -1580.21529589499 -0.000000000737 -1580.21529589511 -0.000000000118 -1580.21529589494 0.000000000171 -1580.21529589497 -0.000000000035 -1580.21529589 9 1.574859045565e+03 -8.088916126493e+03 2.747094886526e+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) PT665995.900S Tue Dec 21 19:10:50 2021 -1.05319185e+00 7.96272025e-01 -2.34699072e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2152959 1.931E-9 6.783E-6 -6.1187927,-5.3077377,11.4265303,10.6555827,2.1387154,-5.3867976 C01 [X(C15H15Cl1F3N3O1)] -0.6481004 2.5184687 -0.6992203 -0.000003166 -0.000005862 -0.000005834 -0.000002209 -0.000022276 -0.000008638 -0.000002890 -0.000008791 -0.000005948 -0.000008693 -0.000004804 0.000008563 -0.000004089 -0.000004790 0.000002290 0.000010445 0.000001641 0.000006360 -0.000005437 -0.000000685 0.000006032 0.000010181 0.000004733 0.000006505 0.000003610 -0.000002089 0.000000074 -0.000016534 0.000008643 0.000016427 -0.000006638 0.000008220 -0.000007872 0.000006619 0.000002032 -0.000017504 0.000005754 0.000008436 -0.000001565 -0.000004946 -0.000011650 0.000004186 0.000007571 -0.000000340 -0.000004002 -0.000003468 -0.000006350 0.000004840 0.000002513 -0.000004307 0.000013824 -0.000008448 0.000001337 0.000001882 0.000000356 0.000001564 -0.000007591 0.000022596 0.000027072 -0.000004846 0.000000103 -0.000001327 0.000000616 0.000001866 0.000002636 -0.000010931 0.000006143 0.000001048 -0.000008657 -0.000001945 -0.000001928 0.000007940 0.000002010 0.000001428 0.000000830 -0.000002893 0.000002144 -0.000000123 -0.000004623 -0.000000745 -0.000004584 -0.000005506 0.000003146 -0.000001119 0.000003618 -0.000000231 0.000002192 0.000003750 0.000000870 -0.000000831 -0.000000433 -0.000001808 -0.000003145 -0.000002780 0.000001574 -0.000000799 -0.000004218 0.000000377 0.000000068 -0.000003623 -0.000001278 0.000000756 -0.000002902 -0.000003088 0.000001835 0.000003585 0.000003326 0.000003514 0.000000135 -0.000002041 -0.000000784 0.000004587 0.000004162 0.000006039 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-BELVIS18 PAULAPLA Optimization triflumizole_E CONF81 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 CONF81 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/CONF81/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 1.762 1.3586 1.3571 1.3535 1.4182 1.4434 1.4103 1.3943 1.3819 1.2719 1.3969 1.3068 1.3894 1.5228 1.0905 1.093 1.5245 1.0922 1.0975 1.4093 1.4008 1.5307 1.0956 1.0942 1.3929 1.5046 1.3895 1.0832 1.3888 1.0812 1.3608 1.075 1.0949 1.0936 1.0939 1.0773 1.3902 1.0829 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.3867 127.856 125.6978 106.4447 123.3991 105.8557 116.9528 115.8236 127.1757 112.9555 111.5669 106.4404 108.9611 109.0412 107.6948 114.1085 104.0271 109.7695 110.381 110.537 107.6609 119.5863 121.8365 118.3952 111.1231 108.7716 110.0484 110.2414 109.2738 107.3048 120.7525 119.806 119.4404 121.1359 118.9928 119.8695 119.2459 120.4312 120.3228 105.614 122.6011 131.7835 111.2284 110.8692 111.2037 107.7883 107.8969 107.6959 111.5599 121.5411 126.8944 106.2856 106.2863 112.1999 106.3094 112.7785 112.4833 119.2059 120.2245 120.5693 119.1797 119.5921 121.2269 110.5238 121.6424 127.8334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -62.4892 60.662 177.881 -62.574 177.0902 62.1238 168.5214 -13.8136 -10.9878 166.6771 -179.2784 1.0987 0.3061 -179.3169 179.5365 -1.1961 -0.0595 179.2079 179.5276 2.1658 -122.4114 62.5702 -0.2084 -179.4277 0.413 -179.7996 -51.7718 -176.3565 66.349 125.6158 1.031 -116.2634 -172.2008 -50.6645 66.6233 -55.4872 66.0491 -176.663 63.5114 -174.9523 -57.6645 -177.4707 2.1405 -2.2812 177.33 176.7943 -2.7135 1.7186 -177.7891 61.1922 -178.8842 -59.0935 -59.4812 60.4424 -179.7669 -177.1786 -57.255 62.5357 1.2504 -178.8918 -178.3622 1.4956 -65.0776 54.9133 175.1403 114.5387 -125.4704 -5.2434 -0.1327 179.6657 179.3708 -0.8308 179.9867 0.3967 0.1287 -179.4612 -0.4454 179.7838 179.1286 -0.6422 179.4564 -0.9553 -0.3413 179.247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00179 0.00230 0.00337 0.00398 0.00607 0.00808 0.00908 0.01198 0.01337 0.01542 0.01728 0.01776 0.01907 0.01950 0.02048 0.02270 0.02580 0.02602 0.02694 0.02730 0.03075 0.03688 0.03840 0.04128 0.04519 0.04551 0.04746 0.05176 0.05313 0.05895 0.05917 0.06223 0.06828 0.09928 0.10068 0.10298 0.10432 0.10640 0.10735 0.11277 0.11458 0.11717 0.11887 0.12090 0.12153 0.12461 0.13880 0.13918 0.14315 0.15600 0.15991 0.16960 0.18173 0.18281 0.18905 0.19323 0.19738 0.20703 0.22380 0.22837 0.23219 0.23373 0.23504 0.23835 0.24548 0.24675 0.25203 0.26959 0.27519 0.29087 0.29503 0.29832 0.31564 0.31786 0.32166 0.32595 0.32736 0.32965 0.33156 0.33178 0.33600 0.33804 0.34102 0.34517 0.34714 0.35591 0.35831 0.36132 0.36408 0.36846 0.37334 0.37578 0.38374 0.39282 0.39529 0.41498 0.42364 0.44274 0.45258 0.46343 0.46679 0.48179 0.49822 0.50950 0.52466 0.57877 0.59702 0.80987 Angle between quadratic step and forces= 71.17 degrees. 1 2 0.00064354 0.00000028 0.00000022 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 3.32977 2.56747 2.56460 2.55766 2.68009 2.72772 2.66505 2.63478 2.61147 2.40361 2.63971 2.46943 2.62564 2.87777 2.06082 2.06543 2.88084 2.06404 2.07399 2.66325 2.64713 2.89258 2.07038 2.06776 2.63222 2.84328 2.62569 2.04694 2.62438 2.04317 2.57158 2.03145 2.06898 2.06657 2.06717 2.03589 2.62713 2.04632 2.03906 2.01388 2.23151 2.19384 1.85781 2.15372 1.84753 2.04121 2.02150 2.21963 1.97145 1.94721 1.85773 1.90173 1.90313 1.87963 1.99157 1.81562 1.91584 1.92651 1.92923 1.87904 2.08718 2.12645 2.06639 1.93946 1.89842 1.92071 1.92408 1.90719 1.87282 2.10753 2.09101 2.08463 2.11422 2.07682 2.09212 2.08123 2.10192 2.10003 1.84331 2.13979 2.30006 1.94130 1.93503 1.94087 1.88126 1.88316 1.87965 1.94709 2.12129 2.21472 1.85503 1.85505 1.95826 1.85545 1.96836 1.96320 2.08054 2.09831 2.10433 2.08008 2.08728 2.11581 1.92900 2.12306 2.23111 -1.09064 1.05875 3.10461 -1.09212 3.09081 1.08426 2.94125 -0.24109 -0.19177 2.90907 -3.12900 0.01918 0.00534 -3.12967 3.13350 -0.02088 -0.00104 3.12777 3.13335 0.03780 -2.13648 1.09206 -0.00364 -3.13160 0.00721 -3.13810 -0.90359 -3.07800 1.15801 2.19241 0.01799 -2.02918 -3.00547 -0.88426 1.16280 -0.96843 1.15277 -3.08335 1.10848 -3.05349 -1.00643 -3.09745 0.03736 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571496 0.1475191 0.1468886 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.87D-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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21529589504 -1580.21529590 1 1.574859044882e+03 -8.088916126230e+03 2.747094886946e+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= 3.30D+02 9.03D+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= 4.23D+01 1.12D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.58D-01 6.14D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.47D-03 5.73D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 7.40D-06 2.25D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.53D-08 1.24D-05. 51 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.33D-11 4.42D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.27D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 727 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.051 -11.165 216.129 9.085 2.691 266.697 422.906 -11.685 239.283 7.084 0.655 312.193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92930.500S Tue Dec 21 20:47:46 2021 -1.05319173e+00 7.96272049e-01 -2.34699071e+00 4.06051134e+02 -1.11646155e+01 2.16129353e+02 9.08549921e+00 2.69095009e+00 2.66696642e+02 -16.8311 -1.9415 0.0008 0.0010 0.0022 8.9093 18.5956 29.2088 34.0213 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 17.0644 29.0466 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0.000000755 -0.000002902 -0.000003087 0.000001834 0.000003581 0.000003326 0.000003515 0.000000136 -0.000002041 -0.000000784 0.000004585 0.000004164 0.000006039 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 21-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/CONF81 #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 CONF81 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 2186.7930998258 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 -0.0446014851 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.037786 0.000000 6.150368 2.172983 0.000000 5.183094 2.170054 2.169164 0.000000 7.635681 5.792290 4.248134 6.164154 0.000000 8.125290 4.547533 4.015807 5.913295 2.915991 0.000000 5.949757 2.970126 2.851786 4.188884 3.516474 2.287533 0.000000 10.020254 5.384023 5.250191 7.079210 4.811503 2.223638 4.077344 0.000000 6.768384 4.029793 3.373940 5.098120 2.452583 1.410282 1.271936 3.575187 0.000000 6.715050 5.188244 4.076537 5.777443 1.418241 2.485758 2.505544 4.676723 1.522848 0.000000 7.486972 5.275345 3.376667 5.306121 1.443450 3.470613 3.716552 5.144306 2.983256 2.418738 0.000000 4.554150 3.028454 2.959398 3.676984 4.055038 3.613184 1.396874 5.472887 2.350563 2.961786 4.129912 0.000000 6.426256 5.281188 3.301005 4.748665 2.491031 4.588609 4.080774 6.423597 3.708511 3.014431 1.524477 3.969183 0.000000 4.019779 2.377925 2.384696 2.377638 4.838806 4.590811 2.425171 6.248550 3.438726 4.019871 4.498038 1.409330 4.021634 0.000000 4.021038 4.308530 4.294773 4.790295 4.513076 4.383898 2.444966 6.362791 3.069559 3.231805 4.885834 1.400802 4.592859 2.413734 0.000000 2.723887 3.409593 3.488300 2.709425 5.810967 5.904971 3.703648 7.628970 4.662266 4.983633 5.450424 2.435973 4.639885 1.392910 2.788361 0.000000 9.262695 5.909244 5.189665 7.196424 2.992402 1.394263 3.608741 2.260122 2.519172 2.956477 3.819613 4.854192 5.155586 5.887872 5.444021 7.161237 0.000000 6.908826 5.487581 3.365338 4.508034 3.822072 5.630720 5.078747 7.184787 4.890798 4.456734 2.519700 4.927185 1.530687 4.570539 5.725304 5.059635 6.241633 0.000000 8.727254 4.210422 4.130545 5.899873 4.158379 1.381929 2.801528 1.306764 2.484561 3.798279 4.416609 4.190421 5.516566 4.949914 5.147211 6.327388 2.223646 6.318346 0.000000 5.221230 1.358649 1.357128 1.353453 5.123490 4.609686 2.848735 5.874700 3.791199 4.610127 4.463923 2.521520 4.169292 1.504601 3.795852 2.502847 5.925335 4.323566 4.646873 0.000000 2.730717 4.953479 4.997888 4.969050 5.546974 5.743877 3.714609 7.720003 4.396249 4.374683 5.781301 2.430150 5.152403 2.790148 1.389454 2.421405 6.799519 6.133642 6.480270 4.294353 0.000000 1.762036 4.578576 4.657023 4.098017 6.103409 6.373366 4.187786 8.259739 5.031865 5.114554 6.009951 2.792161 5.154994 2.399795 2.397576 1.388763 7.538072 5.816394 6.968923 3.776349 1.390215 0.000000 10.316988 6.295989 5.801887 7.790157 4.224348 2.194805 4.443977 1.389431 3.573777 4.268413 4.828494 5.798657 6.230075 6.733468 6.509755 8.074761 1.360823 7.141206 2.151809 6.549331 7.886953 8.565123 0.000000 5.732467 5.115268 4.000725 5.392345 2.082724 3.390590 2.645898 5.607614 2.141861 1.090540 2.716020 2.540116 2.710523 3.493115 2.576196 4.224550 4.027231 4.180708 4.601157 4.339629 3.508186 4.214718 5.317456 0.000000 7.238354 6.047302 5.122687 6.778473 2.020748 2.800971 3.167520 4.873752 2.144692 1.092978 3.322254 3.649545 3.967295 4.866501 3.591443 5.762158 2.909433 5.451253 4.162580 5.574682 4.734467 5.691279 4.254750 1.763079 0.000000 8.465703 6.162845 4.185557 6.123361 2.010177 4.132408 4.735612 5.516714 3.912250 3.292642 1.092241 5.218912 2.162591 5.542250 5.960947 6.468275 4.184307 2.732160 5.007111 5.381279 6.837601 7.046237 5.062639 3.678838 4.030503 0.000000 7.553929 4.438641 2.599355 4.695822 2.088001 2.961382 3.228362 4.414329 2.662176 2.709323 1.097511 3.847340 2.168518 4.116773 4.858037 5.237755 3.542660 2.800544 3.637068 3.796027 5.843924 5.987504 4.355804 3.117692 3.682832 1.767733 0.000000 6.583639 6.263547 4.360104 5.672952 2.676497 5.221045 4.794415 7.150444 4.304175 3.258611 2.144599 4.580463 1.095598 4.756295 4.916029 5.195387 5.613832 2.168814 6.295475 5.122726 5.352095 5.464842 6.784251 2.838631 4.008506 2.521505 3.061568 0.000000 5.411324 4.568940 2.830836 4.041883 2.813156 4.417551 3.391467 6.373838 3.300040 2.789648 2.159865 3.012074 1.094210 3.011878 3.616316 3.579124 5.218521 2.155459 5.311782 3.401874 4.110233 4.074810 6.322307 2.213627 3.784764 3.066669 2.490418 1.763751 0.000000 4.876089 5.038863 5.009181 5.761067 4.411146 4.163315 2.673875 6.144425 2.974316 3.018684 5.089838 2.146269 5.024301 3.394346 1.083197 3.871448 5.044300 6.316547 5.038642 4.663588 2.145463 3.381155 6.139983 2.558955 3.044730 6.116658 5.136137 5.236358 4.179769 0.000000 2.858500 3.628134 3.737476 2.346813 6.572299 6.721738 4.575721 8.327253 5.544214 5.885188 6.017368 3.416959 5.091107 2.152855 3.869541 1.081197 7.995658 5.200690 7.038720 2.706765 3.399128 2.147977 8.850028 5.137937 6.729762 6.966584 5.759079 5.683449 4.113205 4.952617 0.000000 9.324186 6.613717 5.683346 7.697287 2.580406 2.171333 4.077279 3.316171 2.846584 2.704167 3.693633 5.146118 4.998434 6.244533 5.537515 7.419800 1.074996 6.205818 3.250991 6.448356 6.834706 7.659422 2.226419 3.781326 2.403421 3.963342 3.732761 5.252513 5.158181 5.043613 8.292066 0.000000 7.942258 6.401224 4.237253 5.487675 4.097969 6.116060 5.907914 7.526107 5.548971 5.008469 2.792516 5.896562 2.180677 5.628432 6.676873 6.152982 6.523773 1.094859 6.810699 5.312030 7.135450 6.878869 7.364096 4.870704 5.926616 2.555399 3.192611 2.520150 3.074153 7.180029 6.284416 6.411377 0.000000 6.404414 5.831731 3.860441 4.493446 4.649135 6.489921 5.633709 8.134064 5.599191 5.117058 3.474355 5.219627 2.175214 4.676678 5.889413 4.859758 7.179557 1.093583 7.188482 4.556547 6.047962 5.555662 8.129327 4.631685 6.090322 3.749385 3.791442 2.520186 2.484792 6.582259 4.852309 7.118089 1.768108 0.000000 7.028739 4.740784 2.618537 3.785371 4.161989 5.407725 4.816916 6.746194 4.783497 4.695380 2.775179 4.773601 2.179641 4.259541 5.785456 4.881956 6.145525 1.093897 5.871185 3.675113 6.267714 5.853701 6.894767 4.525099 5.756105 3.063236 2.609226 3.083533 2.523491 6.443237 4.933119 6.296603 1.769583 1.766290 0.000000 8.270056 3.309126 3.664469 5.178129 4.738492 2.151285 2.590058 2.135103 2.777796 4.249133 4.787395 3.867053 5.674187 4.419133 4.955812 5.787436 3.250106 6.341780 1.077344 3.969690 6.203979 6.540793 3.205529 4.859703 4.750831 5.479714 3.893328 6.550065 5.324374 5.022040 6.419641 4.230874 6.947315 7.124343 5.767209 0.000000 2.874365 6.003309 6.056421 6.022388 6.155624 6.468548 4.590703 8.472925 5.144144 4.953828 6.543059 3.409743 5.902594 3.872984 2.148946 3.402109 7.413857 6.956041 7.279521 5.377070 1.082865 2.153263 8.543146 4.073320 5.115924 7.567210 6.714312 5.938319 4.917245 2.474057 4.292309 7.346230 7.916409 6.823155 7.193500 7.073984 0.000000 11.359505 7.333136 6.800953 8.818773 4.952978 3.250874 5.514361 2.160521 4.600048 5.140121 5.593349 6.859063 7.054859 7.804787 7.521325 9.142144 2.194861 7.937191 3.175104 7.599118 8.899116 9.613203 1.079023 6.216989 5.011604 5.663750 5.197279 7.542325 7.243833 7.090356 9.916317 2.739433 8.049222 8.958119 7.722740 4.192306 9.514933 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571496 0.1475191 0.1468886 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.87D-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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21529589491 -1580.21529589 1 1.574859045587e+03 -8.088916127087e+03 2.747094887098e+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. PT875.300S Tue Dec 21 20:48:44 2021 GINC-BELVIS18 PAULAPLA 21-Dec-2021 0 Wavefunction triflumizole_E CONF81 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2152959 RMSD=3.180e-09 Dipole=-0.6481007,2.5184688,-0.6992204 Quadrupole=-6.1187957,-5.3077368,11.4265325,10.6555858,2.1387162,-5.386798 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9260019986 1.6784825752 -0.324183151 0 -0.8357042219 -2.6184582713 0.7985912927 0 0.1690368676 -0.9993528507 1.8430272883 0 -1.8687538732 -1.5285729161 2.3651452794 0 2.6964426865 1.9123703793 0.0595679941 0 2.7885017027 -0.7215926469 -1.1881369268 0 0.5130404542 -0.6463193994 -0.9658354186 0 4.1405741634 -2.4857730411 -1.2524448253 0 1.5959664729 0.0166336451 -1.0405666594 0 1.759670438 1.5268323826 -0.9330180136 0 2.3557253554 1.537124483 1.4111039969 0 -0.742110992 -0.0536405216 -0.809042036 0 1.0716396258 2.17467813 1.9294469896 0 -1.5446784185 -0.4053018883 0.2947830448 0 -1.2773394874 0.80962071 -1.7736959167 0 -2.8211709678 0.1310058768 0.4468953337 0 4.0576300309 -0.2418173383 -1.5092262564 0 0.8762902204 1.8881072523 3.4203251063 0 2.9122578664 -2.090590279 -1.0458030088 0 -1.0241372741 -1.377416106 1.3184313642 0 -2.5543302899 1.3392428642 -1.6344896363 0 -3.3108751514 1.0013513963 -0.5181707253 0 4.864115454 -1.3371981081 -1.5487268021 0 0.7821632461 1.9776670765 -0.7583631471 0 2.1386901293 1.9129452849 -1.882682058 0 3.211515889 1.8706424134 2.0021873652 0 2.3020280728 0.4438054868 1.4904772903 0 1.1187559917 3.2551314292 1.7541284428 0 0.2112726092 1.7917492886 1.3722849913 0 -0.6824300067 1.0575865031 -2.644276438 0 -3.4255374364 -0.1285472255 1.3050102385 0 4.2591576733 0.8021448105 -1.6678046749 0 1.6970515972 2.3027384155 4.0145880394 0 -0.0556338778 2.3305312906 3.7832323326 0 0.8311614723 0.8124123848 3.6138565007 0 2.0696697796 -2.7083165307 -0.7828769757 0 -2.9514412802 2.0095018507 -2.3865878547 0 5.9199940012 -1.3741115285 -1.7679289574 Gaussian 16 21-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/CONF81 #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 CONF81 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 2186.7930998258 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 -0.0446014851 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.037786 0.000000 6.150368 2.172983 0.000000 5.183094 2.170054 2.169164 0.000000 7.635681 5.792290 4.248134 6.164154 0.000000 8.125290 4.547533 4.015807 5.913295 2.915991 0.000000 5.949757 2.970126 2.851786 4.188884 3.516474 2.287533 0.000000 10.020254 5.384023 5.250191 7.079210 4.811503 2.223638 4.077344 0.000000 6.768384 4.029793 3.373940 5.098120 2.452583 1.410282 1.271936 3.575187 0.000000 6.715050 5.188244 4.076537 5.777443 1.418241 2.485758 2.505544 4.676723 1.522848 0.000000 7.486972 5.275345 3.376667 5.306121 1.443450 3.470613 3.716552 5.144306 2.983256 2.418738 0.000000 4.554150 3.028454 2.959398 3.676984 4.055038 3.613184 1.396874 5.472887 2.350563 2.961786 4.129912 0.000000 6.426256 5.281188 3.301005 4.748665 2.491031 4.588609 4.080774 6.423597 3.708511 3.014431 1.524477 3.969183 0.000000 4.019779 2.377925 2.384696 2.377638 4.838806 4.590811 2.425171 6.248550 3.438726 4.019871 4.498038 1.409330 4.021634 0.000000 4.021038 4.308530 4.294773 4.790295 4.513076 4.383898 2.444966 6.362791 3.069559 3.231805 4.885834 1.400802 4.592859 2.413734 0.000000 2.723887 3.409593 3.488300 2.709425 5.810967 5.904971 3.703648 7.628970 4.662266 4.983633 5.450424 2.435973 4.639885 1.392910 2.788361 0.000000 9.262695 5.909244 5.189665 7.196424 2.992402 1.394263 3.608741 2.260122 2.519172 2.956477 3.819613 4.854192 5.155586 5.887872 5.444021 7.161237 0.000000 6.908826 5.487581 3.365338 4.508034 3.822072 5.630720 5.078747 7.184787 4.890798 4.456734 2.519700 4.927185 1.530687 4.570539 5.725304 5.059635 6.241633 0.000000 8.727254 4.210422 4.130545 5.899873 4.158379 1.381929 2.801528 1.306764 2.484561 3.798279 4.416609 4.190421 5.516566 4.949914 5.147211 6.327388 2.223646 6.318346 0.000000 5.221230 1.358649 1.357128 1.353453 5.123490 4.609686 2.848735 5.874700 3.791199 4.610127 4.463923 2.521520 4.169292 1.504601 3.795852 2.502847 5.925335 4.323566 4.646873 0.000000 2.730717 4.953479 4.997888 4.969050 5.546974 5.743877 3.714609 7.720003 4.396249 4.374683 5.781301 2.430150 5.152403 2.790148 1.389454 2.421405 6.799519 6.133642 6.480270 4.294353 0.000000 1.762036 4.578576 4.657023 4.098017 6.103409 6.373366 4.187786 8.259739 5.031865 5.114554 6.009951 2.792161 5.154994 2.399795 2.397576 1.388763 7.538072 5.816394 6.968923 3.776349 1.390215 0.000000 10.316988 6.295989 5.801887 7.790157 4.224348 2.194805 4.443977 1.389431 3.573777 4.268413 4.828494 5.798657 6.230075 6.733468 6.509755 8.074761 1.360823 7.141206 2.151809 6.549331 7.886953 8.565123 0.000000 5.732467 5.115268 4.000725 5.392345 2.082724 3.390590 2.645898 5.607614 2.141861 1.090540 2.716020 2.540116 2.710523 3.493115 2.576196 4.224550 4.027231 4.180708 4.601157 4.339629 3.508186 4.214718 5.317456 0.000000 7.238354 6.047302 5.122687 6.778473 2.020748 2.800971 3.167520 4.873752 2.144692 1.092978 3.322254 3.649545 3.967295 4.866501 3.591443 5.762158 2.909433 5.451253 4.162580 5.574682 4.734467 5.691279 4.254750 1.763079 0.000000 8.465703 6.162845 4.185557 6.123361 2.010177 4.132408 4.735612 5.516714 3.912250 3.292642 1.092241 5.218912 2.162591 5.542250 5.960947 6.468275 4.184307 2.732160 5.007111 5.381279 6.837601 7.046237 5.062639 3.678838 4.030503 0.000000 7.553929 4.438641 2.599355 4.695822 2.088001 2.961382 3.228362 4.414329 2.662176 2.709323 1.097511 3.847340 2.168518 4.116773 4.858037 5.237755 3.542660 2.800544 3.637068 3.796027 5.843924 5.987504 4.355804 3.117692 3.682832 1.767733 0.000000 6.583639 6.263547 4.360104 5.672952 2.676497 5.221045 4.794415 7.150444 4.304175 3.258611 2.144599 4.580463 1.095598 4.756295 4.916029 5.195387 5.613832 2.168814 6.295475 5.122726 5.352095 5.464842 6.784251 2.838631 4.008506 2.521505 3.061568 0.000000 5.411324 4.568940 2.830836 4.041883 2.813156 4.417551 3.391467 6.373838 3.300040 2.789648 2.159865 3.012074 1.094210 3.011878 3.616316 3.579124 5.218521 2.155459 5.311782 3.401874 4.110233 4.074810 6.322307 2.213627 3.784764 3.066669 2.490418 1.763751 0.000000 4.876089 5.038863 5.009181 5.761067 4.411146 4.163315 2.673875 6.144425 2.974316 3.018684 5.089838 2.146269 5.024301 3.394346 1.083197 3.871448 5.044300 6.316547 5.038642 4.663588 2.145463 3.381155 6.139983 2.558955 3.044730 6.116658 5.136137 5.236358 4.179769 0.000000 2.858500 3.628134 3.737476 2.346813 6.572299 6.721738 4.575721 8.327253 5.544214 5.885188 6.017368 3.416959 5.091107 2.152855 3.869541 1.081197 7.995658 5.200690 7.038720 2.706765 3.399128 2.147977 8.850028 5.137937 6.729762 6.966584 5.759079 5.683449 4.113205 4.952617 0.000000 9.324186 6.613717 5.683346 7.697287 2.580406 2.171333 4.077279 3.316171 2.846584 2.704167 3.693633 5.146118 4.998434 6.244533 5.537515 7.419800 1.074996 6.205818 3.250991 6.448356 6.834706 7.659422 2.226419 3.781326 2.403421 3.963342 3.732761 5.252513 5.158181 5.043613 8.292066 0.000000 7.942258 6.401224 4.237253 5.487675 4.097969 6.116060 5.907914 7.526107 5.548971 5.008469 2.792516 5.896562 2.180677 5.628432 6.676873 6.152982 6.523773 1.094859 6.810699 5.312030 7.135450 6.878869 7.364096 4.870704 5.926616 2.555399 3.192611 2.520150 3.074153 7.180029 6.284416 6.411377 0.000000 6.404414 5.831731 3.860441 4.493446 4.649135 6.489921 5.633709 8.134064 5.599191 5.117058 3.474355 5.219627 2.175214 4.676678 5.889413 4.859758 7.179557 1.093583 7.188482 4.556547 6.047962 5.555662 8.129327 4.631685 6.090322 3.749385 3.791442 2.520186 2.484792 6.582259 4.852309 7.118089 1.768108 0.000000 7.028739 4.740784 2.618537 3.785371 4.161989 5.407725 4.816916 6.746194 4.783497 4.695380 2.775179 4.773601 2.179641 4.259541 5.785456 4.881956 6.145525 1.093897 5.871185 3.675113 6.267714 5.853701 6.894767 4.525099 5.756105 3.063236 2.609226 3.083533 2.523491 6.443237 4.933119 6.296603 1.769583 1.766290 0.000000 8.270056 3.309126 3.664469 5.178129 4.738492 2.151285 2.590058 2.135103 2.777796 4.249133 4.787395 3.867053 5.674187 4.419133 4.955812 5.787436 3.250106 6.341780 1.077344 3.969690 6.203979 6.540793 3.205529 4.859703 4.750831 5.479714 3.893328 6.550065 5.324374 5.022040 6.419641 4.230874 6.947315 7.124343 5.767209 0.000000 2.874365 6.003309 6.056421 6.022388 6.155624 6.468548 4.590703 8.472925 5.144144 4.953828 6.543059 3.409743 5.902594 3.872984 2.148946 3.402109 7.413857 6.956041 7.279521 5.377070 1.082865 2.153263 8.543146 4.073320 5.115924 7.567210 6.714312 5.938319 4.917245 2.474057 4.292309 7.346230 7.916409 6.823155 7.193500 7.073984 0.000000 11.359505 7.333136 6.800953 8.818773 4.952978 3.250874 5.514361 2.160521 4.600048 5.140121 5.593349 6.859063 7.054859 7.804787 7.521325 9.142144 2.194861 7.937191 3.175104 7.599118 8.899116 9.613203 1.079023 6.216989 5.011604 5.663750 5.197279 7.542325 7.243833 7.090356 9.916317 2.739433 8.049222 8.958119 7.722740 4.192306 9.514933 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571496 0.1475191 0.1468886 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.47D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.87D-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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21529589491 -1580.21529589 1 1.574859045587e+03 -8.088916127087e+03 2.747094887098e+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 3.8892 318.79 0.2061 0.000 88 90 -0.19776 89 90 0.65443 -1580.07237103 2 Singlet-A 4.1839 296.34 0.0258 0.000 88 90 0.66255 89 90 0.21741 3 Singlet-A 4.5763 270.93 0.0270 0.000 85 90 0.12973 85 92 -0.10657 86 90 0.16018 88 91 -0.19187 89 91 0.62370 4 Singlet-A 4.9251 251.74 0.0725 0.000 87 90 0.68080 5 Singlet-A 4.9831 248.81 0.0051 0.000 88 91 0.66027 89 91 0.22320 6 Singlet-A 5.1330 241.54 0.4432 0.000 84 90 0.11601 85 90 0.35452 86 90 -0.36446 88 92 -0.11542 89 92 0.42681 7 Singlet-A 5.2214 237.45 0.0253 0.000 84 90 -0.39884 86 90 0.36229 89 92 0.41293 8 Singlet-A 5.3307 232.58 0.1108 0.000 83 90 0.12635 84 90 0.46179 85 90 0.20868 86 90 0.40623 87 91 -0.11347 89 91 -0.12026 9 Singlet-A 5.3851 230.24 0.0111 0.000 84 90 0.10322 85 90 -0.11613 88 92 0.63752 89 92 0.23267 10 Singlet-A 5.4734 226.52 0.0388 0.000 84 90 -0.22380 85 90 0.49086 86 91 -0.10099 87 91 -0.17933 88 92 0.21670 89 91 -0.10661 89 92 -0.22381 PT33600.700S Tue Dec 21 21:23:52 2021 GINC-BELVIS18 PAULAPLA 21-Dec-2021 0 Electronic spectrum triflumizole_E CONF81 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2152959 RMSD=2.323e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9260019986 1.6784825752 -0.324183151 0 -0.8357042219 -2.6184582713 0.7985912927 0 0.1690368676 -0.9993528507 1.8430272883 0 -1.8687538732 -1.5285729161 2.3651452794 0 2.6964426865 1.9123703793 0.0595679941 0 2.7885017027 -0.7215926469 -1.1881369268 0 0.5130404542 -0.6463193994 -0.9658354186 0 4.1405741634 -2.4857730411 -1.2524448253 0 1.5959664729 0.0166336451 -1.0405666594 0 1.759670438 1.5268323826 -0.9330180136 0 2.3557253554 1.537124483 1.4111039969 0 -0.742110992 -0.0536405216 -0.809042036 0 1.0716396258 2.17467813 1.9294469896 0 -1.5446784185 -0.4053018883 0.2947830448 0 -1.2773394874 0.80962071 -1.7736959167 0 -2.8211709678 0.1310058768 0.4468953337 0 4.0576300309 -0.2418173383 -1.5092262564 0 0.8762902204 1.8881072523 3.4203251063 0 2.9122578664 -2.090590279 -1.0458030088 0 -1.0241372741 -1.377416106 1.3184313642 0 -2.5543302899 1.3392428642 -1.6344896363 0 -3.3108751514 1.0013513963 -0.5181707253 0 4.864115454 -1.3371981081 -1.5487268021 0 0.7821632461 1.9776670765 -0.7583631471 0 2.1386901293 1.9129452849 -1.882682058 0 3.211515889 1.8706424134 2.0021873652 0 2.3020280728 0.4438054868 1.4904772903 0 1.1187559917 3.2551314292 1.7541284428 0 0.2112726092 1.7917492886 1.3722849913 0 -0.6824300067 1.0575865031 -2.644276438 0 -3.4255374364 -0.1285472255 1.3050102385 0 4.2591576733 0.8021448105 -1.6678046749 0 1.6970515972 2.3027384155 4.0145880394 0 -0.0556338778 2.3305312906 3.7832323326 0 0.8311614723 0.8124123848 3.6138565007 0 2.0696697796 -2.7083165307 -0.7828769757 0 -2.9514412802 2.0095018507 -2.3865878547 0 5.9199940012 -1.3741115285 -1.7679289574 Gaussian 16 21-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/CONF81 #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 CONF81 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 2186.7930998258 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 -0.0446014851 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.037786 0.000000 6.150368 2.172983 0.000000 5.183094 2.170054 2.169164 0.000000 7.635681 5.792290 4.248134 6.164154 0.000000 8.125290 4.547533 4.015807 5.913295 2.915991 0.000000 5.949757 2.970126 2.851786 4.188884 3.516474 2.287533 0.000000 10.020254 5.384023 5.250191 7.079210 4.811503 2.223638 4.077344 0.000000 6.768384 4.029793 3.373940 5.098120 2.452583 1.410282 1.271936 3.575187 0.000000 6.715050 5.188244 4.076537 5.777443 1.418241 2.485758 2.505544 4.676723 1.522848 0.000000 7.486972 5.275345 3.376667 5.306121 1.443450 3.470613 3.716552 5.144306 2.983256 2.418738 0.000000 4.554150 3.028454 2.959398 3.676984 4.055038 3.613184 1.396874 5.472887 2.350563 2.961786 4.129912 0.000000 6.426256 5.281188 3.301005 4.748665 2.491031 4.588609 4.080774 6.423597 3.708511 3.014431 1.524477 3.969183 0.000000 4.019779 2.377925 2.384696 2.377638 4.838806 4.590811 2.425171 6.248550 3.438726 4.019871 4.498038 1.409330 4.021634 0.000000 4.021038 4.308530 4.294773 4.790295 4.513076 4.383898 2.444966 6.362791 3.069559 3.231805 4.885834 1.400802 4.592859 2.413734 0.000000 2.723887 3.409593 3.488300 2.709425 5.810967 5.904971 3.703648 7.628970 4.662266 4.983633 5.450424 2.435973 4.639885 1.392910 2.788361 0.000000 9.262695 5.909244 5.189665 7.196424 2.992402 1.394263 3.608741 2.260122 2.519172 2.956477 3.819613 4.854192 5.155586 5.887872 5.444021 7.161237 0.000000 6.908826 5.487581 3.365338 4.508034 3.822072 5.630720 5.078747 7.184787 4.890798 4.456734 2.519700 4.927185 1.530687 4.570539 5.725304 5.059635 6.241633 0.000000 8.727254 4.210422 4.130545 5.899873 4.158379 1.381929 2.801528 1.306764 2.484561 3.798279 4.416609 4.190421 5.516566 4.949914 5.147211 6.327388 2.223646 6.318346 0.000000 5.221230 1.358649 1.357128 1.353453 5.123490 4.609686 2.848735 5.874700 3.791199 4.610127 4.463923 2.521520 4.169292 1.504601 3.795852 2.502847 5.925335 4.323566 4.646873 0.000000 2.730717 4.953479 4.997888 4.969050 5.546974 5.743877 3.714609 7.720003 4.396249 4.374683 5.781301 2.430150 5.152403 2.790148 1.389454 2.421405 6.799519 6.133642 6.480270 4.294353 0.000000 1.762036 4.578576 4.657023 4.098017 6.103409 6.373366 4.187786 8.259739 5.031865 5.114554 6.009951 2.792161 5.154994 2.399795 2.397576 1.388763 7.538072 5.816394 6.968923 3.776349 1.390215 0.000000 10.316988 6.295989 5.801887 7.790157 4.224348 2.194805 4.443977 1.389431 3.573777 4.268413 4.828494 5.798657 6.230075 6.733468 6.509755 8.074761 1.360823 7.141206 2.151809 6.549331 7.886953 8.565123 0.000000 5.732467 5.115268 4.000725 5.392345 2.082724 3.390590 2.645898 5.607614 2.141861 1.090540 2.716020 2.540116 2.710523 3.493115 2.576196 4.224550 4.027231 4.180708 4.601157 4.339629 3.508186 4.214718 5.317456 0.000000 7.238354 6.047302 5.122687 6.778473 2.020748 2.800971 3.167520 4.873752 2.144692 1.092978 3.322254 3.649545 3.967295 4.866501 3.591443 5.762158 2.909433 5.451253 4.162580 5.574682 4.734467 5.691279 4.254750 1.763079 0.000000 8.465703 6.162845 4.185557 6.123361 2.010177 4.132408 4.735612 5.516714 3.912250 3.292642 1.092241 5.218912 2.162591 5.542250 5.960947 6.468275 4.184307 2.732160 5.007111 5.381279 6.837601 7.046237 5.062639 3.678838 4.030503 0.000000 7.553929 4.438641 2.599355 4.695822 2.088001 2.961382 3.228362 4.414329 2.662176 2.709323 1.097511 3.847340 2.168518 4.116773 4.858037 5.237755 3.542660 2.800544 3.637068 3.796027 5.843924 5.987504 4.355804 3.117692 3.682832 1.767733 0.000000 6.583639 6.263547 4.360104 5.672952 2.676497 5.221045 4.794415 7.150444 4.304175 3.258611 2.144599 4.580463 1.095598 4.756295 4.916029 5.195387 5.613832 2.168814 6.295475 5.122726 5.352095 5.464842 6.784251 2.838631 4.008506 2.521505 3.061568 0.000000 5.411324 4.568940 2.830836 4.041883 2.813156 4.417551 3.391467 6.373838 3.300040 2.789648 2.159865 3.012074 1.094210 3.011878 3.616316 3.579124 5.218521 2.155459 5.311782 3.401874 4.110233 4.074810 6.322307 2.213627 3.784764 3.066669 2.490418 1.763751 0.000000 4.876089 5.038863 5.009181 5.761067 4.411146 4.163315 2.673875 6.144425 2.974316 3.018684 5.089838 2.146269 5.024301 3.394346 1.083197 3.871448 5.044300 6.316547 5.038642 4.663588 2.145463 3.381155 6.139983 2.558955 3.044730 6.116658 5.136137 5.236358 4.179769 0.000000 2.858500 3.628134 3.737476 2.346813 6.572299 6.721738 4.575721 8.327253 5.544214 5.885188 6.017368 3.416959 5.091107 2.152855 3.869541 1.081197 7.995658 5.200690 7.038720 2.706765 3.399128 2.147977 8.850028 5.137937 6.729762 6.966584 5.759079 5.683449 4.113205 4.952617 0.000000 9.324186 6.613717 5.683346 7.697287 2.580406 2.171333 4.077279 3.316171 2.846584 2.704167 3.693633 5.146118 4.998434 6.244533 5.537515 7.419800 1.074996 6.205818 3.250991 6.448356 6.834706 7.659422 2.226419 3.781326 2.403421 3.963342 3.732761 5.252513 5.158181 5.043613 8.292066 0.000000 7.942258 6.401224 4.237253 5.487675 4.097969 6.116060 5.907914 7.526107 5.548971 5.008469 2.792516 5.896562 2.180677 5.628432 6.676873 6.152982 6.523773 1.094859 6.810699 5.312030 7.135450 6.878869 7.364096 4.870704 5.926616 2.555399 3.192611 2.520150 3.074153 7.180029 6.284416 6.411377 0.000000 6.404414 5.831731 3.860441 4.493446 4.649135 6.489921 5.633709 8.134064 5.599191 5.117058 3.474355 5.219627 2.175214 4.676678 5.889413 4.859758 7.179557 1.093583 7.188482 4.556547 6.047962 5.555662 8.129327 4.631685 6.090322 3.749385 3.791442 2.520186 2.484792 6.582259 4.852309 7.118089 1.768108 0.000000 7.028739 4.740784 2.618537 3.785371 4.161989 5.407725 4.816916 6.746194 4.783497 4.695380 2.775179 4.773601 2.179641 4.259541 5.785456 4.881956 6.145525 1.093897 5.871185 3.675113 6.267714 5.853701 6.894767 4.525099 5.756105 3.063236 2.609226 3.083533 2.523491 6.443237 4.933119 6.296603 1.769583 1.766290 0.000000 8.270056 3.309126 3.664469 5.178129 4.738492 2.151285 2.590058 2.135103 2.777796 4.249133 4.787395 3.867053 5.674187 4.419133 4.955812 5.787436 3.250106 6.341780 1.077344 3.969690 6.203979 6.540793 3.205529 4.859703 4.750831 5.479714 3.893328 6.550065 5.324374 5.022040 6.419641 4.230874 6.947315 7.124343 5.767209 0.000000 2.874365 6.003309 6.056421 6.022388 6.155624 6.468548 4.590703 8.472925 5.144144 4.953828 6.543059 3.409743 5.902594 3.872984 2.148946 3.402109 7.413857 6.956041 7.279521 5.377070 1.082865 2.153263 8.543146 4.073320 5.115924 7.567210 6.714312 5.938319 4.917245 2.474057 4.292309 7.346230 7.916409 6.823155 7.193500 7.073984 0.000000 11.359505 7.333136 6.800953 8.818773 4.952978 3.250874 5.514361 2.160521 4.600048 5.140121 5.593349 6.859063 7.054859 7.804787 7.521325 9.142144 2.194861 7.937191 3.175104 7.599118 8.899116 9.613203 1.079023 6.216989 5.011604 5.663750 5.197279 7.542325 7.243833 7.090356 9.916317 2.739433 8.049222 8.958119 7.722740 4.192306 9.514933 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3571496 0.1475191 0.1468886 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= 1.02D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.49D-07 NBFU= 1037 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 -1580.21947764241 -1580.25737809751 -0.037900455099 -1580.29543934783 -0.038061250324 -1580.29600232109 -0.000562973255 -1580.29604310646 -0.000040785376 -1580.29604679206 -0.000003685599 -1580.29604795200 -0.000001159942 -1580.29604799174 -0.000000039731 -1580.29604800041 -0.000000008676 -1580.29604800088 -0.000000000472 -1580.29604800103 -0.000000000142 -1580.29604800122 -0.000000000194 -1580.29604800100 0.000000000222 -1580.29604800 13 1.574480959921e+03 -8.089123392814e+03 2.747599486385e+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. PT41928.100S Tue Dec 21 22:07:37 2021 GINC-BELVIS18 PAULAPLA 21-Dec-2021 0 Single Point triflumizole_E CONF81 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.296048 RMSD=1.636e-09 Dipole=-0.567421,2.4555913,-0.6851232 Quadrupole=-6.2267953,-4.9502242,11.1770195,10.8061762,2.1058113,-5.2212258 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9260019986 1.6784825752 -0.324183151 0 -0.8357042219 -2.6184582713 0.7985912927 0 0.1690368676 -0.9993528507 1.8430272883 0 -1.8687538732 -1.5285729161 2.3651452794 0 2.6964426865 1.9123703793 0.0595679941 0 2.7885017027 -0.7215926469 -1.1881369268 0 0.5130404542 -0.6463193994 -0.9658354186 0 4.1405741634 -2.4857730411 -1.2524448253 0 1.5959664729 0.0166336451 -1.0405666594 0 1.759670438 1.5268323826 -0.9330180136 0 2.3557253554 1.537124483 1.4111039969 0 -0.742110992 -0.0536405216 -0.809042036 0 1.0716396258 2.17467813 1.9294469896 0 -1.5446784185 -0.4053018883 0.2947830448 0 -1.2773394874 0.80962071 -1.7736959167 0 -2.8211709678 0.1310058768 0.4468953337 0 4.0576300309 -0.2418173383 -1.5092262564 0 0.8762902204 1.8881072523 3.4203251063 0 2.9122578664 -2.090590279 -1.0458030088 0 -1.0241372741 -1.377416106 1.3184313642 0 -2.5543302899 1.3392428642 -1.6344896363 0 -3.3108751514 1.0013513963 -0.5181707253 0 4.864115454 -1.3371981081 -1.5487268021 0 0.7821632461 1.9776670765 -0.7583631471 0 2.1386901293 1.9129452849 -1.882682058 0 3.211515889 1.8706424134 2.0021873652 0 2.3020280728 0.4438054868 1.4904772903 0 1.1187559917 3.2551314292 1.7541284428 0 0.2112726092 1.7917492886 1.3722849913 0 -0.6824300067 1.0575865031 -2.644276438 0 -3.4255374364 -0.1285472255 1.3050102385 0 4.2591576733 0.8021448105 -1.6678046749 0 1.6970515972 2.3027384155 4.0145880394 0 -0.0556338778 2.3305312906 3.7832323326 0 0.8311614723 0.8124123848 3.6138565007 0 2.0696697796 -2.7083165307 -0.7828769757 0 -2.9514412802 2.0095018507 -2.3865878547 0 5.9199940012 -1.3741115285 -1.7679289574