Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triflumizole_E CONF131 octanol EM64L-G16RevC.01 14-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950978/Gau-4963.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950978/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF131/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF131 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 1.7286 1.3371 1.3354 1.3407 1.392 1.4165 1.3974 1.3817 1.3693 1.2631 1.3887 1.2948 1.3739 1.5171 1.0939 1.0969 1.5134 1.0986 1.0983 1.4006 1.3931 1.5208 1.0931 1.0933 1.3872 1.4985 1.383 1.0823 1.3843 1.0809 1.3549 1.0744 1.0916 1.0916 1.0901 1.0777 1.3843 1.0815 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.567 128.6034 124.826 106.5206 122.8809 105.8299 116.7226 116.7986 126.4745 113.6715 107.4776 111.6953 108.7683 108.2448 106.7222 108.6862 110.0474 110.9958 110.4681 109.4208 107.2204 120.4352 120.7043 118.6586 111.497 109.4464 109.1689 109.8815 109.7344 107.0035 120.4094 119.4971 120.0921 121.1054 119.4972 119.3888 119.657 120.8848 119.4581 105.3359 123.7108 130.9358 111.5638 111.664 110.9477 107.6516 107.3883 107.4099 111.6813 121.7337 126.5745 106.7985 106.893 112.0837 106.677 112.1905 111.8325 119.35 119.8034 120.8466 119.3833 119.8087 120.8075 110.6267 121.921 127.4523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68.9588 -170.6212 -53.8822 178.8612 57.7721 -60.7565 -159.5089 21.201 17.5645 -161.7257 177.2995 -1.3256 -0.1949 -178.82 -177.9108 3.1918 -0.296 -179.1935 179.0437 -1.7442 115.8642 -69.3677 0.6495 179.4819 -0.7802 179.2594 37.6175 -82.0724 162.3334 -141.594 98.7161 -16.8781 179.5568 -58.6625 58.1493 -59.613 62.1677 178.9795 58.2045 179.9852 -63.203 176.2129 -4.2148 1.3391 -179.0886 -175.7823 3.147 -0.9228 178.0065 -59.861 60.6571 -179.5548 178.6105 -60.8714 58.9167 61.2173 -178.2646 -58.4766 -0.9032 179.2136 179.5271 -0.3562 61.4643 -178.3812 -58.56 -118.962 1.1924 121.0136 0.0678 -179.9412 -178.8626 1.1283 -179.7259 0.0251 0.159 179.91 0.5974 -179.445 179.0833 -0.9591 -179.8573 0.3927 0.1518 -179.5982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2152.5731214156 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= 1.54D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.99D-07 NBFU= 602 Berny optimization. local minimum Step number 20 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00437 0.00530 0.00640 0.00769 0.01361 0.01531 0.01598 0.01706 0.01907 0.02148 0.02194 0.02251 0.02275 0.02283 0.02291 0.02301 0.02331 0.02349 0.02438 0.02469 0.02873 0.03773 0.03889 0.04963 0.05000 0.05462 0.05557 0.05606 0.05699 0.05826 0.07106 0.07504 0.08219 0.10629 0.11142 0.11355 0.11911 0.12122 0.13735 0.14461 0.15260 0.15924 0.15973 0.15996 0.15999 0.16013 0.16019 0.16026 0.16060 0.21356 0.21887 0.22134 0.22370 0.23037 0.23590 0.23776 0.24211 0.24592 0.24859 0.24925 0.25005 0.25028 0.25251 0.26142 0.26888 0.29301 0.29819 0.30369 0.31147 0.31481 0.32824 0.33548 0.33838 0.34158 0.34423 0.34448 0.34570 0.34634 0.34722 0.34807 0.35331 0.35734 0.35815 0.35896 0.36208 0.36279 0.36677 0.40182 0.41602 0.43532 0.43940 0.44580 0.45821 0.46154 0.47215 0.47778 0.48453 0.48632 0.49913 0.51402 0.52210 0.53873 0.56179 0.56916 0.58304 0.66052 0.86812 -6.98551697e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33034 2.56542 2.55660 2.56902 2.67259 2.71881 2.66528 2.63444 2.61107 2.40209 2.64122 2.46953 2.62567 2.88084 2.06605 2.06736 2.86699 2.07621 2.07340 2.66288 2.64718 2.89186 2.06977 2.06959 2.63288 2.84222 2.62563 2.04745 2.62409 2.04314 2.57176 2.03131 2.06894 2.06916 2.06620 2.03622 2.62735 2.04628 2.03906 1.98469 2.23135 2.19343 1.85829 2.15687 1.84764 2.04192 2.02256 2.21811 1.97362 1.86609 1.93681 1.90233 1.89532 1.88754 1.89283 1.90611 1.91653 1.93888 1.92559 1.88390 2.09349 2.11988 2.06593 1.94812 1.90062 1.89577 1.92408 1.92243 1.87089 2.10790 2.08962 2.08563 2.11461 2.07635 2.09217 2.08159 2.10113 2.10046 1.84311 2.13799 2.30208 1.94151 1.94256 1.93518 1.88111 1.88045 1.88035 1.94679 2.12152 2.21476 1.85575 1.85496 1.96280 1.85554 1.96477 1.96159 2.08096 2.09758 2.10465 2.08049 2.08757 2.11512 1.92890 2.12309 2.23119 1.16099 -3.02844 -0.97374 3.09305 0.97778 -1.08481 -2.87690 0.29915 0.24607 -2.86107 3.12094 -0.02301 -0.00488 3.13436 -3.12731 0.02955 -0.00105 -3.12739 3.13911 -0.04135 2.09130 -1.14645 0.00641 3.13174 -0.00967 3.13608 0.81422 -1.25865 2.97195 -2.28888 1.92143 -0.13115 3.12935 -1.02558 1.00644 -1.05889 1.06936 3.10138 1.02965 -3.12528 -1.09326 3.07463 -0.07500 0.02624 -3.12339 -3.06527 0.06625 -0.01835 3.11316 -1.04949 1.04858 3.14143 3.11902 -1.06609 1.02675 1.05792 -3.12719 -1.03435 -0.01742 3.12579 3.13219 -0.00779 1.10815 -3.07916 -0.98442 -2.04137 0.05450 2.14923 0.00176 -3.13830 -3.12966 0.01346 -3.13773 0.00021 0.00224 3.14018 0.00897 -3.13711 -3.12996 0.00715 -3.13766 0.00760 0.00240 -3.13552 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00144 0.00191 0.00179 0.00183 0.00164 0.00153 0.00156 -0.00100 -0.00034 -0.00088 -0.00021 -0.00070 -0.00064 -0.00084 -0.00082 -0.00076 -0.00096 0.00049 0.00031 0.00018 -0.00001 0.00033 -0.00046 -0.00033 -0.00113 -0.00014 -0.00134 -0.00122 -0.00242 -0.00008 0.00072 0.00011 0.00090 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00003 -0.00002 0.00004 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00015 -0.00012 -0.00010 -0.00008 -0.00010 -0.00010 -0.00017 -0.00018 -0.00023 -0.00024 -0.00004 -0.00005 0.00002 0.00001 -0.00003 0.00003 -0.00009 -0.00003 0.00001 0.00002 0.00024 0.00022 0.00012 0.00005 -0.00011 -0.00005 0.00022 0.00019 0.00015 0.00021 0.00018 0.00015 -0.00007 -0.00006 -0.00007 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00002 0.00004 0.00003 0.00002 0.00007 0.00005 0.00005 0.00004 0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00000 0.00000 0.00006 -0.00001 0.00006 -0.00000 -0.00001 -0.00001 0.00001 0.00000 3.33033 2.56543 2.55659 2.56902 2.67257 2.71879 2.66529 2.63445 2.61108 2.40209 2.64122 2.46953 2.62567 2.88084 2.06605 2.06735 2.86699 2.07622 2.07341 2.66287 2.64719 2.89186 2.06977 2.06959 2.63289 2.84224 2.62562 2.04745 2.62410 2.04314 2.57176 2.03131 2.06894 2.06916 2.06621 2.03622 2.62736 2.04629 2.03906 1.98465 2.23137 2.19342 1.85828 2.15691 1.84763 2.04189 2.02258 2.21812 1.97357 1.86611 1.93679 1.90237 1.89531 1.88755 1.89280 1.90613 1.91651 1.93890 1.92560 1.88390 2.09347 2.11991 2.06592 1.94812 1.90062 1.89577 1.92408 1.92243 1.87089 2.10791 2.08960 2.08564 2.11461 2.07636 2.09217 2.08159 2.10114 2.10045 1.84310 2.13802 2.30206 1.94151 1.94256 1.93517 1.88111 1.88044 1.88035 1.94680 2.12151 2.21476 1.85577 1.85499 1.96276 1.85553 1.96477 1.96161 2.08096 2.09758 2.10464 2.08050 2.08757 2.11511 1.92891 2.12309 2.23118 1.16084 -3.02856 -0.97383 3.09296 0.97768 -1.08491 -2.87707 0.29897 0.24583 -2.86131 3.12090 -0.02306 -0.00486 3.13437 -3.12734 0.02957 -0.00114 -3.12741 3.13911 -0.04133 2.09154 -1.14623 0.00653 3.13179 -0.00978 3.13603 0.81444 -1.25846 2.97211 -2.28867 1.92161 -0.13100 3.12928 -1.02564 1.00638 -1.05894 1.06932 3.10134 1.02962 -3.12530 -1.09329 3.07460 -0.07500 0.02623 -3.12337 -3.06527 0.06625 -0.01838 3.11314 -1.04949 1.04858 3.14143 3.11901 -1.06610 1.02675 1.05792 -3.12720 -1.03435 -0.01739 3.12580 3.13219 -0.00780 1.10819 -3.07913 -0.98440 -2.04131 0.05456 2.14928 0.00180 -3.13828 -3.12963 0.01348 -3.13776 0.00018 0.00224 3.14018 0.00902 -3.13712 -3.12989 0.00715 -3.13767 0.00759 0.00241 -3.13552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000905 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.088097e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7623 1.3576 1.3529 1.3595 1.4143 1.4387 1.4104 1.3941 1.3817 1.2711 1.3977 1.3068 1.3894 1.5245 1.0933 1.094 1.5171 1.0987 1.0972 1.4091 1.4008 1.5303 1.0953 1.0952 1.3933 1.504 1.3894 1.0835 1.3886 1.0812 1.3609 1.0749 1.0948 1.095 1.0934 1.0775 1.3903 1.0828 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 38 113.7143 127.8469 125.6744 106.4721 123.5795 105.862 116.9935 115.884 127.0883 113.08 106.919 110.971 108.9955 108.5938 108.1479 108.451 109.2119 109.8092 111.0896 110.3283 107.9393 119.9484 121.4603 118.3688 111.619 108.8974 108.6198 110.2418 110.1472 107.1941 120.774 119.7264 119.498 121.1584 118.9663 119.8727 119.2664 120.3861 120.3474 105.6022 122.498 131.8996 111.2405 111.3005 110.8774 107.7797 107.7416 107.7363 111.5429 121.554 126.8965 106.3266 106.2815 112.4604 106.3147 112.5732 112.391 119.23 120.1826 120.5873 119.2032 119.6091 121.1873 110.5179 121.6439 127.8377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 66.5199 -173.5171 -55.7909 177.2186 56.0229 -62.155 -164.8342 17.1401 14.0985 -163.9272 178.8165 -1.3184 -0.2794 179.5857 -179.1815 1.6929 -0.0604 -179.186 179.8575 -2.3693 119.8225 -65.6865 0.3671 179.4354 -0.5541 179.684 46.6513 -72.1155 170.2805 -131.1433 110.0899 -7.5142 179.2986 -58.7612 57.665 -60.6702 61.27 177.6962 58.9946 -179.0652 -62.6389 176.1632 -4.2973 1.5033 -178.9572 -175.6269 3.7956 -1.0515 178.371 -60.1314 60.0792 179.9905 178.7068 -61.0826 58.8287 60.6145 -179.1749 -59.2636 -0.9984 179.0944 179.4611 -0.4461 63.4924 -176.4228 -56.4034 -116.9622 3.1227 123.1421 0.101 -179.8113 -179.3163 0.7713 -179.7788 0.0118 0.1285 179.919 0.5137 -179.743 -179.3335 0.4098 -179.7746 0.4357 0.1374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410308713 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 6.030527 0.000000 5.151561 2.145456 0.000000 6.052761 2.151033 2.146655 0.000000 7.751276 5.665418 6.188382 4.212234 0.000000 8.050839 4.401152 5.854950 4.032906 2.825639 0.000000 5.896415 2.886485 4.168211 2.903530 3.560515 2.266177 0.000000 9.915902 5.260020 7.051889 5.353786 4.696464 2.204916 4.026066 0.000000 6.707830 3.860965 5.001094 3.305505 2.436166 1.397408 1.263098 3.538651 0.000000 6.635501 4.949119 5.579767 3.838597 1.392020 2.483100 2.484974 4.658398 1.517056 0.000000 7.868084 5.276231 5.535662 3.490612 1.416480 3.350305 3.887304 4.953871 3.002161 2.362983 0.000000 4.509807 2.969606 3.643856 2.944590 4.139014 3.581472 1.388699 5.413651 2.329902 2.919571 4.402591 0.000000 9.262198 6.570952 6.766996 4.732835 2.381281 4.374264 5.325405 5.568462 4.350825 3.665830 1.513422 5.913988 0.000000 3.984119 2.353682 2.353772 2.353119 4.907526 4.550650 2.420879 6.204987 3.383970 3.899117 4.790048 1.400586 6.263869 0.000000 3.981676 4.264635 4.756082 4.256018 4.622595 4.345061 2.417615 6.275153 3.070008 3.262708 5.183100 1.393103 6.664863 2.402893 0.000000 2.693041 3.418819 2.698765 3.432063 5.905418 5.858556 3.687645 7.574601 4.608717 4.870020 5.797373 2.419305 7.241131 1.387243 2.771160 0.000000 9.170817 5.759424 7.153280 5.219726 2.884892 1.381731 3.565912 2.243906 2.504262 2.989521 3.637815 4.803564 4.266151 5.840965 5.372163 7.106061 0.000000 9.747837 6.740739 6.670951 4.801172 3.738057 5.376345 6.130449 6.313406 5.353515 4.867070 2.507993 6.644652 1.520772 6.699282 7.558862 7.622415 5.438232 0.000000 8.641310 4.083727 5.856289 4.209493 4.059313 1.369340 2.768837 1.294797 2.452227 3.766556 4.279662 4.148589 5.195944 4.912281 5.089356 6.280908 2.204614 5.941666 0.000000 5.189191 1.337071 1.335364 1.340670 5.115566 4.556683 2.845379 5.852558 3.698223 4.415556 4.639022 2.504784 5.981477 1.498502 3.776305 2.500904 5.876943 6.131782 4.616616 0.000000 2.698756 4.934009 4.941007 4.939823 5.674636 5.699416 3.685314 7.629627 4.383942 4.380323 6.131116 2.417448 7.595699 2.779711 1.382988 2.407332 6.724966 8.393645 6.418306 4.278188 0.000000 1.728608 4.583773 4.083032 4.596976 6.231107 6.331048 4.168023 8.189155 5.002374 5.061558 6.389484 2.781208 7.844635 2.396055 2.388626 1.384285 7.476884 8.411933 6.916654 3.770893 1.384267 0.000000 10.210093 6.154410 7.762060 5.879718 4.111150 2.176083 4.387738 1.373921 3.545864 4.283654 4.618364 5.735317 5.048300 6.685279 6.415047 8.016261 1.354942 6.023186 2.129481 6.516361 7.790275 8.490466 0.000000 6.862376 5.770217 6.481583 4.862627 2.012185 2.918438 3.047428 5.023466 2.136782 1.093866 3.276295 3.409755 4.387371 4.575510 3.335107 5.424812 3.127163 5.722061 4.256576 5.298609 4.431029 5.356292 4.465628 0.000000 5.700768 4.762785 5.009131 3.511432 2.066356 3.364510 2.628866 5.544522 2.132281 1.096904 2.616394 2.520895 4.007504 3.286085 2.784825 4.053699 4.051766 5.026985 4.521629 3.978556 3.664949 4.204726 5.308996 1.757902 0.000000 7.140695 5.180297 5.028778 3.198998 2.068842 4.091547 4.046476 5.839109 3.406497 2.626741 1.098565 4.213114 2.158717 4.374597 4.947560 5.190813 4.574673 2.759437 5.011321 4.299874 5.688810 5.785363 5.610415 3.564204 2.399724 0.000000 7.902583 4.460011 4.949059 2.812771 2.080271 2.857613 3.427940 4.230578 2.698193 2.663072 1.098308 4.129838 2.145252 4.425544 5.141095 5.581430 3.388748 2.732077 3.505962 4.010874 6.168176 6.345709 4.163375 3.677012 2.984960 1.768481 0.000000 9.420716 7.388275 7.443957 5.490946 2.618911 5.067352 5.933399 6.412387 4.914708 3.928981 2.141722 6.386923 1.093141 6.788224 6.953739 7.640731 4.841618 2.153695 6.040923 6.684702 7.793843 8.099107 5.741184 4.469500 4.183915 2.499114 3.049564 0.000000 9.991406 6.896306 7.385754 5.271971 2.610711 4.123005 5.514201 4.989095 4.436269 3.932715 2.138315 6.314673 1.093312 6.807486 7.070856 7.896383 3.729091 2.151958 4.858542 6.495386 8.128241 8.489480 4.332655 4.535788 4.525110 3.056665 2.486316 1.757635 0.000000 4.832464 4.988202 5.727575 4.983904 4.521297 4.134230 2.647762 6.047354 3.008404 3.135620 5.347796 2.144058 6.761746 3.385291 1.082326 3.853316 4.968664 7.823972 4.982073 4.645825 2.133820 3.367800 6.032495 2.873786 2.942267 5.280712 5.378123 6.992884 7.042651 0.000000 2.821173 3.666584 2.356569 3.686744 6.664134 6.682890 4.569256 8.293695 5.487880 5.749258 6.366577 3.404155 7.738444 2.152254 3.851941 1.080903 7.954040 7.926452 7.006205 2.718575 3.380381 2.134548 8.812025 6.386372 4.901707 5.671901 6.108366 8.160283 8.457192 4.934059 0.000000 9.252019 6.477903 7.674841 5.708706 2.509366 2.170591 4.051584 3.296329 2.856902 2.788729 3.550879 5.113498 4.047600 6.215526 5.480669 7.382965 1.074432 5.402682 3.236231 6.413751 6.775577 7.616074 2.213137 2.674070 3.882079 4.467864 3.631561 4.393827 3.523773 4.978760 8.268155 0.000000 9.812125 6.162486 6.228021 4.374020 4.072117 5.123658 5.893254 5.795842 5.231574 5.059014 2.776929 6.509740 2.173609 6.484701 7.571624 7.498218 5.308886 1.091587 5.449083 5.711140 8.460825 8.417553 5.711955 5.997619 5.267492 3.124120 2.547422 3.071661 2.516529 7.885858 7.756871 5.487608 0.000000 9.235856 6.716121 6.303366 4.642659 4.082241 5.917249 6.294855 7.065039 5.650145 5.062095 2.784615 6.587149 2.174824 6.471569 7.469235 7.234948 6.147653 1.091553 6.532656 5.932750 8.146500 8.029880 6.848202 5.953191 4.983228 2.585799 3.106005 2.517908 3.071244 7.848232 7.438071 6.088212 1.762288 0.000000 10.784961 7.779859 7.714063 5.870991 4.539559 6.209626 7.149723 6.960115 6.307521 5.773959 3.458807 7.707127 2.164855 7.788813 8.590094 8.702546 6.089746 1.090148 6.745984 7.206198 9.432136 9.473330 6.571675 6.545852 5.993746 3.761680 3.732453 2.494264 2.489364 8.805089 8.992571 5.986576 1.758190 1.758406 0.000000 8.192074 3.187220 5.117922 3.742989 4.654792 2.142206 2.570844 2.121559 2.744532 4.197443 4.691972 3.835412 5.733416 4.383481 4.917272 5.743941 3.232328 6.302196 1.077734 3.936725 6.158793 6.497596 3.182540 4.791298 4.743428 5.251216 3.801104 6.625885 5.541639 4.991821 6.385909 4.219827 5.709324 6.774467 7.176673 0.000000 2.855845 5.984382 5.995829 5.993498 6.287051 6.417551 4.552529 8.364623 5.136291 4.989773 6.889894 3.393087 8.310495 3.861185 2.137550 3.390327 7.325190 9.198174 7.206851 5.359640 1.081507 2.149674 8.426315 4.824950 4.316749 6.458183 7.028475 8.405269 8.826828 2.451732 4.275187 7.270395 9.341788 8.950633 10.207032 7.022852 0.000000 11.246199 7.198388 8.806445 6.894685 4.837972 3.230663 5.453781 2.148965 4.571914 5.163200 5.364462 6.790980 5.550527 7.758617 7.413305 9.084502 2.185530 6.517205 3.154128 7.575966 8.789151 9.532331 1.078571 5.244046 6.222885 6.410215 4.992369 6.175978 4.685208 6.961966 9.883606 2.715205 6.239372 7.429692 6.915934 4.170251 9.378852 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3457938 0.1362770 0.1321246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.066914 0.000000 5.184784 2.169307 0.000000 6.126168 2.173926 2.170667 0.000000 7.759016 5.711631 6.173266 4.197611 0.000000 8.134575 4.476175 5.909610 4.046277 2.880502 0.000000 5.950899 2.937908 4.196880 2.892976 3.543097 2.287466 0.000000 10.021925 5.330611 7.099425 5.338083 4.758296 2.223283 4.079230 0.000000 6.781826 3.954239 5.075062 3.356347 2.452465 1.410405 1.271133 3.574865 0.000000 6.745225 5.087565 5.713765 3.970732 1.414274 2.488080 2.505389 4.676651 1.524474 0.000000 7.658941 5.207036 5.349281 3.339163 1.438731 3.442688 3.771847 5.093916 2.990099 2.388887 0.000000 4.555510 3.017804 3.676863 2.962596 4.111342 3.614947 1.397676 5.475554 2.352566 2.964363 4.221899 0.000000 8.990774 6.450772 6.471660 4.488876 2.398612 4.503989 5.228212 5.764312 4.362476 3.695809 1.517146 5.735786 0.000000 4.020658 2.380175 2.377945 2.380763 4.885887 4.590927 2.430145 6.257816 3.429564 3.993212 4.587981 1.409136 6.023124 0.000000 4.021735 4.312371 4.790086 4.286078 4.600964 4.388722 2.441210 6.358662 3.086513 3.276797 5.004686 1.400828 6.501073 2.413259 0.000000 2.724354 3.429469 2.710475 3.471322 5.887590 5.908566 3.707235 7.636649 4.661035 4.973965 5.575338 2.436369 6.961617 1.393262 2.788007 0.000000 9.271766 5.839599 7.202288 5.223466 2.947901 1.394087 3.603144 2.260129 2.519026 2.966428 3.786655 4.850998 4.485211 5.889127 5.438183 7.166480 0.000000 9.312565 6.536492 6.231195 4.469873 3.768597 5.520660 5.990071 6.558673 5.357985 4.905822 2.520782 6.388849 1.530304 6.349120 7.308899 7.202262 5.685683 0.000000 8.730713 4.150681 5.907822 4.204607 4.115167 1.381718 2.806842 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7.422419 1.074923 5.632773 3.250485 6.433721 6.831080 7.663294 2.227430 2.476890 3.805868 4.534415 3.740683 4.578512 3.775471 5.024205 8.296801 0.000000 9.371495 5.919439 5.739321 3.980597 4.100674 5.270773 5.743408 6.058164 5.234944 5.100603 2.788698 6.244210 2.180474 6.112057 7.320909 7.058904 5.561865 1.094838 5.611462 5.331201 8.134477 8.003680 6.025469 6.031100 5.310714 3.156885 2.580750 3.084037 2.525467 7.703851 7.252692 5.715780 0.000000 8.693857 6.493156 5.839043 4.338969 4.108647 6.033310 6.111145 7.285026 5.625128 5.085737 2.789244 6.269499 2.181309 6.064411 7.134173 6.737215 6.359230 1.094951 6.665536 5.573170 7.722420 7.528828 7.111125 5.989653 4.994160 2.608733 3.127620 2.530838 3.083777 7.573850 6.889607 6.277949 1.769098 0.000000 10.334616 7.569416 7.248923 5.529849 4.567801 6.369027 7.026300 7.229905 6.324516 5.813956 3.472721 7.465673 2.174832 7.441777 8.358113 8.276797 6.361636 1.093389 6.916928 6.861123 9.116560 9.065799 6.901563 6.586523 6.013508 3.789711 3.767068 2.509552 2.510801 8.644278 8.497519 6.247397 1.767407 1.767440 0.000000 8.272099 3.255777 5.181507 3.748309 4.701343 2.151376 2.602659 2.135330 2.777606 4.241508 4.750634 3.877741 5.809232 4.426892 4.966928 5.792015 3.250361 6.390188 1.077523 3.981962 6.211577 6.545553 3.205845 4.781649 4.832980 5.296912 3.852821 6.691881 5.616207 5.035766 6.421777 4.230291 5.798453 6.845654 7.276042 0.000000 2.875384 6.022465 6.022740 6.035943 6.275350 6.475617 4.586358 8.464893 5.165418 5.015755 6.696849 3.409634 8.116120 3.872657 2.148460 3.401850 7.410575 8.886438 7.280759 5.376627 1.082847 2.153544 8.532107 5.062845 4.217816 6.119502 6.821372 8.205333 8.721405 2.473512 4.292610 7.340968 9.033328 8.530264 9.906772 7.081265 0.000000 11.363228 7.274164 8.843625 6.872666 4.898610 3.250654 5.509627 2.160549 4.599898 5.148308 5.545537 6.855880 5.831952 7.812449 7.507565 9.150849 2.194986 6.867432 3.175241 7.612010 8.888846 9.614397 1.079023 5.091428 6.223867 6.559621 5.181648 6.422094 5.000785 7.064777 9.930560 2.741180 6.606279 7.742754 7.312406 4.192607 9.497988 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3337267 0.1381614 0.1329758 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= 621 621 621 621 621 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 2141.1800112748 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 -0.0410426747 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 2140.7897284054 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 -0.0410711006 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 2145.0843614229 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 -0.0412733000 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 2141.9863475300 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 -0.0410856127 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 2142.3662798149 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 -0.0411240812 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 2142.4743537771 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 -0.0411108206 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 2142.7434359878 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 -0.0411049153 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 2142.4856694157 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 -0.0410739600 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 2142.3539432951 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 -0.0410531881 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 2142.5974044675 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 -0.0410855224 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 2142.3809283144 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 -0.0410491393 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 2142.3591333478 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 -0.0410434313 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 2142.5423469232 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 -0.0410757967 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 2142.5894159138 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 -0.0410841113 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 2142.3180932567 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 -0.0410390225 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 2142.2419458350 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 -0.0410333992 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 2142.5167861380 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 -0.0410736684 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 2142.5910943838 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 -0.0410845939 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 2142.2800841191 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 -0.0410368243 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= 1.62D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.25D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.70079395236 -1579.89739143916 -0.196597486803 -1580.17508412261 -0.277692683448 -1580.19967113186 -0.024587009250 -1580.21130901441 -0.011637882548 -1580.21180319344 -0.000494179038 -1580.21186348605 -0.000060292610 -1580.21187067851 -0.000007192458 -1580.21187100011 -0.000000321601 -1580.21187107647 -0.000000076354 -1580.21187108121 -0.000000004743 -1580.21187108175 -0.000000000541 -1580.21187108176 -0.000000000010 -1580.21187108196 -0.000000000196 -1580.21187108165 0.000000000305 -1580.21187108 15 1.575512649956e+03 -8.021152929015e+03 2.712898703595e+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. 6.36767928e-01 7.21635828e-01 -2.35131456e+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 -0.014836703 0.004558159 -0.000059343 0.005803418 -0.015986716 0.002065330 -0.010184312 -0.001389780 -0.012732793 0.013887653 0.007823644 -0.006295688 0.008769868 0.007187593 0.003822712 -0.001906028 0.002728898 -0.000089628 -0.002772478 -0.007543912 -0.000601334 0.009455047 -0.012415459 -0.002198380 -0.000102355 0.004834799 0.002159336 -0.009421226 -0.000283910 0.006715568 -0.000686872 -0.001301369 -0.011147335 -0.000038397 0.000233925 0.000536996 0.001928630 0.001165329 0.000378669 -0.001848981 0.000144793 0.000425258 0.000422552 0.001158669 0.005191683 -0.003527799 -0.000622945 -0.004503031 0.005142781 0.008448405 0.005104398 0.000610659 0.000091342 -0.003775131 -0.012297397 -0.008650049 -0.006380356 -0.007379848 0.007016718 0.010651072 -0.000412739 0.001901677 0.004860579 0.007363117 -0.002304216 -0.000389181 0.012187124 0.003399389 0.004255993 0.001295962 -0.000384378 0.000441714 0.000654718 -0.000328353 -0.000911724 -0.001162966 0.000535693 0.000916307 -0.000261041 -0.001119410 0.001674753 -0.000649855 0.001263337 0.001294923 0.000557951 -0.000930649 0.001476734 0.001408783 -0.000005057 0.000091518 0.000816273 -0.000625147 -0.001075129 -0.001732017 0.000735656 -0.000866728 -0.000079910 -0.002329583 -0.000305253 -0.002195741 0.000894650 -0.000542194 0.001879669 0.001173311 -0.000837865 -0.000300176 0.000516683 -0.000000020 -0.001023693 0.000538913 0.000595990 0.000636329 -0.000130650 0.000051581 0.015986716 0.005004806 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21496797283 -1580.21572130875 -0.000753335918 -1580.21572596719 -0.000004658444 -1580.21572995867 -0.000003991477 -1580.21573020022 -0.000000241546 -1580.21573024364 -0.000000043420 -1580.21573024856 -0.000000004928 -1580.21573024921 -0.000000000643 -1580.21573024915 0.000000000053 -1580.21573024918 -0.000000000030 -1580.21573024899 0.000000000196 -1580.21573025 11 1.574853041523e+03 -8.000116838981e+03 2.702811173729e+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) PT155187.700S Tue Dec 14 18:15:34 2021 7.60600178e-01 5.25951516e-01 -2.47212775e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2157302 1.972E-9 4.846E-6 -6.7408817,-5.4171589,12.1580406,10.3538305,-2.1266057,2.4866082 C01 [X(C15H15Cl1F3N3O1)] -0.6711678 2.3099118 1.0864596 0.000002804 -0.000001492 0.000001324 -0.000001146 -0.000005995 0.000001943 0.000003883 0.000008113 -0.000000498 -0.000004893 0.000004313 -0.000003675 -0.000005868 -0.000005255 0.000002621 -0.000001022 -0.000002724 -0.000007930 0.000007892 -0.000006121 -0.000002123 0.000004470 -0.000001522 -0.000018119 0.000000490 0.000002603 -0.000009821 0.000006615 0.000006354 0.000003430 -0.000002921 0.000000432 0.000008161 -0.000003397 -0.000001779 -0.000009554 0.000000435 0.000004059 0.000009228 -0.000000893 0.000000176 0.000007637 -0.000004849 -0.000003568 0.000000600 -0.000000824 -0.000001031 -0.000002367 -0.000000343 -0.000001625 -0.000000771 0.000000468 0.000006177 0.000004211 -0.000000083 -0.000004558 0.000005293 0.000006798 0.000010918 -0.000016664 0.000004000 -0.000003756 0.000001129 -0.000006318 -0.000000264 -0.000002862 -0.000007427 -0.000007327 0.000003559 -0.000000652 -0.000004614 0.000001897 0.000002215 -0.000002023 0.000001048 -0.000002132 0.000002266 0.000003385 -0.000000111 0.000000380 0.000002588 0.000000890 0.000002900 0.000006319 0.000000469 0.000002550 0.000004620 -0.000000092 -0.000006128 0.000000436 -0.000000565 0.000003186 -0.000001123 0.000002748 -0.000005917 -0.000000904 0.000000613 0.000007311 0.000002355 0.000000819 0.000007108 0.000005375 0.000000555 0.000007618 0.000005913 -0.000001031 -0.000001683 -0.000005725 -0.000000339 -0.000004772 0.000001482 -0.000001258 -0.000004311 -0.000002419 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-BELVIS28 PAULAPLA Optimization triflumizole_E CONF131 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 CONF131 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/CONF131/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 1.7623 1.3576 1.3529 1.3595 1.4143 1.4387 1.4104 1.3941 1.3817 1.2711 1.3977 1.3068 1.3894 1.5245 1.0933 1.094 1.5171 1.0987 1.0972 1.4091 1.4008 1.5303 1.0953 1.0952 1.3933 1.504 1.3894 1.0835 1.3886 1.0812 1.3609 1.0749 1.0948 1.095 1.0934 1.0775 1.3903 1.0828 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 38 113.7143 127.8469 125.6744 106.4721 123.5795 105.862 116.9935 115.884 127.0883 113.08 106.919 110.971 108.9955 108.5938 108.1479 108.451 109.2119 109.8092 111.0896 110.3283 107.9393 119.9484 121.4603 118.3688 111.619 108.8974 108.6198 110.2418 110.1472 107.1941 120.774 119.7264 119.498 121.1584 118.9663 119.8727 119.2664 120.3861 120.3474 105.6022 122.498 131.8996 111.2405 111.3005 110.8774 107.7797 107.7416 107.7363 111.5429 121.554 126.8965 106.3266 106.2815 112.4604 106.3147 112.5732 112.391 119.23 120.1826 120.5873 119.2032 119.6091 121.1873 110.5179 121.6439 127.8377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 66.5199 -173.5171 -55.7909 177.2186 56.0229 -62.155 -164.8342 17.1401 14.0985 -163.9272 178.8165 -1.3184 -0.2794 179.5857 -179.1815 1.6929 -0.0604 -179.186 179.8575 -2.3693 119.8225 -65.6865 0.3671 179.4354 -0.5541 179.684 46.6513 -72.1155 170.2805 -131.1433 110.0899 -7.5142 179.2986 -58.7612 57.665 -60.6702 61.27 177.6962 58.9946 -179.0652 -62.6389 176.1632 -4.2973 1.5033 -178.9572 -175.6269 3.7956 -1.0515 178.371 -60.1314 60.0792 179.9905 178.7068 -61.0826 58.8287 60.6145 -179.1749 -59.2636 -0.9984 179.0944 179.4611 -0.4461 63.4924 -176.4228 -56.4034 -116.9622 3.1227 123.1421 0.101 -179.8113 -179.3163 0.7713 -179.7788 0.0118 0.1285 179.919 0.5137 -179.743 -179.3335 0.4098 -179.7746 0.4357 0.1374 -179.6523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00191 0.00209 0.00293 0.00397 0.00417 0.00584 0.00719 0.00819 0.01192 0.01260 0.01684 0.01721 0.01798 0.01959 0.02033 0.02290 0.02566 0.02624 0.02693 0.02776 0.03083 0.03593 0.03852 0.03854 0.04521 0.04541 0.04749 0.05032 0.05254 0.05860 0.05919 0.06253 0.06798 0.07708 0.09993 0.10335 0.10403 0.10516 0.10628 0.11367 0.11518 0.11542 0.11991 0.12105 0.12167 0.12529 0.13671 0.13797 0.14156 0.15569 0.15967 0.16586 0.17713 0.18183 0.18867 0.19308 0.19502 0.20793 0.21897 0.22499 0.22845 0.23076 0.23482 0.23594 0.23836 0.24401 0.24893 0.25304 0.27012 0.28312 0.28888 0.29921 0.31515 0.31587 0.31726 0.32020 0.32292 0.32507 0.32884 0.33102 0.33292 0.33527 0.33713 0.34062 0.34272 0.35068 0.35872 0.36099 0.36404 0.36832 0.37242 0.37649 0.38066 0.39131 0.39337 0.40535 0.42052 0.42782 0.44299 0.45228 0.46396 0.46650 0.47580 0.48700 0.50460 0.51109 0.58109 0.76434 Angle between quadratic step and forces= 74.07 degrees. 1 2 0.00025737 0.00000003 0.00000002 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 3.33034 2.56542 2.55660 2.56902 2.67259 2.71881 2.66528 2.63444 2.61107 2.40209 2.64122 2.46953 2.62567 2.88084 2.06605 2.06736 2.86699 2.07621 2.07340 2.66288 2.64718 2.89186 2.06977 2.06959 2.63288 2.84222 2.62563 2.04745 2.62409 2.04314 2.57176 2.03131 2.06894 2.06916 2.06620 2.03622 2.62735 2.04628 2.03906 1.98469 2.23135 2.19343 1.85829 2.15687 1.84764 2.04192 2.02256 2.21811 1.97362 1.86609 1.93681 1.90233 1.89532 1.88754 1.89283 1.90611 1.91653 1.93888 1.92559 1.88390 2.09349 2.11988 2.06593 1.94812 1.90062 1.89577 1.92408 1.92243 1.87089 2.10790 2.08962 2.08563 2.11461 2.07635 2.09217 2.08159 2.10113 2.10046 1.84311 2.13799 2.30208 1.94151 1.94256 1.93518 1.88111 1.88045 1.88035 1.94679 2.12152 2.21476 1.85575 1.85496 1.96280 1.85554 1.96477 1.96159 2.08096 2.09758 2.10465 2.08049 2.08757 2.11512 1.92890 2.12309 2.23119 1.16099 -3.02844 -0.97374 3.09305 0.97778 -1.08481 -2.87690 0.29915 0.24607 -2.86107 3.12094 -0.02301 -0.00488 3.13436 -3.12731 0.02955 -0.00105 -3.12739 3.13911 -0.04135 2.09130 -1.14645 0.00641 3.13174 -0.00967 3.13608 0.81422 -1.25865 2.97195 -2.28888 1.92143 -0.13115 3.12935 -1.02558 1.00644 -1.05889 1.06936 3.10138 1.02965 -3.12528 -1.09326 3.07463 -0.07500 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0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00009 0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00004 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00003 -0.00005 0.00003 -0.00002 0.00003 -0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00006 -0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00026 -0.00023 -0.00020 -0.00007 -0.00009 -0.00009 -0.00019 -0.00020 -0.00031 -0.00032 -0.00009 -0.00014 0.00001 -0.00003 0.00004 0.00007 -0.00006 -0.00004 -0.00002 -0.00001 0.00030 0.00028 0.00009 0.00006 -0.00008 -0.00003 0.00023 0.00020 0.00017 0.00022 0.00020 0.00016 -0.00014 -0.00013 -0.00014 -0.00012 -0.00012 -0.00012 -0.00011 -0.00010 -0.00011 -0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00008 0.00005 0.00006 0.00010 0.00007 0.00008 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00009 0.00004 -0.00001 -0.00001 -0.00000 -0.00000 3.33032 2.56545 2.55658 2.56900 2.67256 2.71879 2.66529 2.63445 2.61108 2.40209 2.64122 2.46953 2.62567 2.88084 2.06604 2.06735 2.86699 2.07622 2.07341 2.66287 2.64719 2.89186 2.06976 2.06959 2.63289 2.84224 2.62562 2.04745 2.62409 2.04314 2.57175 2.03131 2.06894 2.06916 2.06620 2.03622 2.62736 2.04629 2.03906 1.98465 2.23137 2.19342 1.85828 2.15691 1.84763 2.04188 2.02257 2.21814 1.97357 1.86612 1.93679 1.90236 1.89532 1.88756 1.89280 1.90613 1.91652 1.93890 1.92559 1.88389 2.09347 2.11992 2.06592 1.94813 1.90063 1.89576 1.92408 1.92243 1.87089 2.10792 2.08960 2.08564 2.11461 2.07636 2.09217 2.08159 2.10114 2.10045 1.84310 2.13802 2.30206 1.94151 1.94256 1.93518 1.88111 1.88045 1.88035 1.94680 2.12152 2.21476 1.85576 1.85499 1.96275 1.85553 1.96477 1.96162 2.08096 2.09758 2.10464 2.08050 2.08757 2.11511 1.92891 2.12309 2.23118 1.16073 -3.02867 -0.97394 3.09298 0.97770 -1.08490 -2.87709 0.29895 0.24575 -2.86139 3.12084 -0.02315 -0.00486 3.13433 -3.12727 0.02961 -0.00112 -3.12742 3.13909 -0.04136 2.09160 -1.14617 0.00649 3.13179 -0.00975 3.13605 0.81445 -1.25845 2.97212 -2.28866 1.92163 -0.13099 3.12921 -1.02571 1.00631 -1.05902 1.06925 3.10127 1.02954 -3.12538 -1.09336 3.07461 -0.07500 0.02624 -3.12337 -3.06527 0.06625 -0.01838 3.11313 -1.04953 1.04855 3.14139 3.11897 -1.06614 1.02670 1.05787 -3.12724 -1.03439 -0.01740 3.12580 3.13219 -0.00780 1.10823 -3.07911 -0.98436 -2.04127 0.05457 2.14932 0.00180 -3.13828 -3.12963 0.01348 -3.13775 0.00019 0.00224 3.14017 0.00901 -3.13712 -3.12987 0.00719 -3.13767 0.00759 0.00240 -3.13553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000845 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.658896e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7623 1.3576 1.3529 1.3595 1.4143 1.4387 1.4104 1.3941 1.3817 1.2711 1.3977 1.3068 1.3894 1.5245 1.0933 1.094 1.5171 1.0987 1.0972 1.4091 1.4008 1.5303 1.0953 1.0952 1.3933 1.504 1.3894 1.0835 1.3886 1.0812 1.3609 1.0749 1.0948 1.095 1.0934 1.0775 1.3903 1.0828 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 38 113.7143 127.8469 125.6744 106.4721 123.5795 105.862 116.9935 115.884 127.0883 113.08 106.919 110.971 108.9955 108.5938 108.1479 108.451 109.2119 109.8092 111.0896 110.3283 107.9393 119.9484 121.4603 118.3688 111.619 108.8974 108.6198 110.2418 110.1472 107.1941 120.774 119.7264 119.498 121.1584 118.9663 119.8727 119.2664 120.3861 120.3474 105.6022 122.498 131.8996 111.2405 111.3005 110.8774 107.7797 107.7416 107.7363 111.5429 121.554 126.8965 106.3266 106.2815 112.4604 106.3147 112.5732 112.391 119.23 120.1826 120.5873 119.2032 119.6091 121.1873 110.5179 121.6439 127.8377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 66.5199 -173.5171 -55.7909 177.2186 56.0229 -62.155 -164.8342 17.1401 14.0985 -163.9272 178.8165 -1.3184 -0.2794 179.5857 -179.1815 1.6929 -0.0604 -179.186 179.8575 -2.3693 119.8225 -65.6865 0.3671 179.4354 -0.5541 179.684 46.6513 -72.1155 170.2805 -131.1433 110.0899 -7.5142 179.2986 -58.7612 57.665 -60.6702 61.27 177.6962 58.9946 -179.0652 -62.6389 176.1632 -4.2973 1.5033 -178.9572 -175.6269 3.7956 -1.0515 178.371 -60.1314 60.0792 179.9905 178.7068 -61.0826 58.8287 60.6145 -179.1749 -59.2636 -0.9984 179.0944 179.4611 -0.4461 63.4924 -176.4228 -56.4034 -116.9622 3.1227 123.1421 0.101 -179.8113 -179.3163 0.7713 -179.7788 0.0118 0.1285 179.919 0.5137 -179.743 -179.3335 0.4098 -179.7746 0.4357 0.1374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.2800841191 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 -0.0410368243 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.066914 0.000000 5.184784 2.169307 0.000000 6.126168 2.173926 2.170667 0.000000 7.759016 5.711631 6.173266 4.197611 0.000000 8.134575 4.476175 5.909610 4.046277 2.880502 0.000000 5.950899 2.937908 4.196880 2.892976 3.543097 2.287466 0.000000 10.021925 5.330611 7.099425 5.338083 4.758296 2.223283 4.079230 0.000000 6.781826 3.954239 5.075062 3.356347 2.452465 1.410405 1.271133 3.574865 0.000000 6.745225 5.087565 5.713765 3.970732 1.414274 2.488080 2.505389 4.676651 1.524474 0.000000 7.658941 5.207036 5.349281 3.339163 1.438731 3.442688 3.771847 5.093916 2.990099 2.388887 0.000000 4.555510 3.017804 3.676863 2.962596 4.111342 3.614947 1.397676 5.475554 2.352566 2.964363 4.221899 0.000000 8.990774 6.450772 6.471660 4.488876 2.398612 4.503989 5.228212 5.764312 4.362476 3.695809 1.517146 5.735786 0.000000 4.020658 2.380175 2.377945 2.380763 4.885887 4.590927 2.430145 6.257816 3.429564 3.993212 4.587981 1.409136 6.023124 0.000000 4.021735 4.312371 4.790086 4.286078 4.600964 4.388722 2.441210 6.358662 3.086513 3.276797 5.004686 1.400828 6.501073 2.413259 0.000000 2.724354 3.429469 2.710475 3.471322 5.887590 5.908566 3.707235 7.636649 4.661035 4.973965 5.575338 2.436369 6.961617 1.393262 2.788007 0.000000 9.271766 5.839599 7.202288 5.223466 2.947901 1.394087 3.603144 2.260129 2.519026 2.966428 3.786655 4.850998 4.485211 5.889127 5.438183 7.166480 0.000000 9.312565 6.536492 6.231195 4.469873 3.768597 5.520660 5.990071 6.558673 5.357985 4.905822 2.520782 6.388849 1.530304 6.349120 7.308899 7.202262 5.685683 0.000000 8.730713 4.150681 5.907822 4.204607 4.115167 1.381718 2.806842 1.306820 2.484222 3.795227 4.376360 4.195694 5.326542 4.956318 5.150716 6.332752 2.223732 6.097027 0.000000 5.222394 1.357560 1.352894 1.359469 5.107934 4.599589 2.855815 5.892020 3.759569 4.535654 4.476726 2.519848 5.749989 1.504037 3.794715 2.503387 5.919694 5.793927 4.655399 0.000000 2.731319 4.969922 4.969206 4.979940 5.655908 5.750462 3.712103 7.716229 4.413170 4.420100 5.927780 2.430413 7.384492 2.789821 1.389422 2.420902 6.798317 8.067998 6.483046 4.293813 0.000000 1.762341 4.600706 4.098917 4.636944 6.209417 6.380392 4.188771 8.261775 5.042310 5.137115 6.162285 2.793180 7.577214 2.400218 2.397944 1.388609 7.543095 8.006008 6.972975 3.776728 1.390333 0.000000 10.321625 6.234708 7.808776 5.868487 4.171318 2.194565 4.440607 1.389446 3.573609 4.274700 4.782588 5.796961 5.292297 6.739939 6.500448 8.082340 1.360914 6.320669 2.151955 6.558430 7.880721 8.567567 0.000000 7.165629 5.945552 6.688723 5.021477 2.023723 2.846649 3.134167 4.935733 2.145776 1.093307 3.302771 3.584338 4.417751 4.784449 3.534413 5.677333 2.980969 5.762360 4.208053 5.481002 4.671197 5.616306 4.328746 0.000000 5.778217 4.973706 5.247008 3.781350 2.074725 3.387356 2.643371 5.596473 2.141125 1.093998 2.636505 2.545262 4.015754 3.425401 2.690576 4.186680 4.038413 5.052904 4.584798 4.191896 3.612821 4.251234 5.320271 1.771225 0.000000 6.822603 5.109269 4.858505 3.122613 2.077827 4.144317 3.871464 5.957895 3.349625 2.619907 1.098685 3.943555 2.169887 4.110264 4.642550 4.890571 4.675518 2.788926 5.085375 4.139194 5.352269 5.447038 5.740655 3.576265 2.388458 0.000000 7.674866 4.349308 4.724199 2.585031 2.084157 2.942701 3.274462 4.380846 2.663559 2.674862 1.097198 3.915792 2.159200 4.182898 4.942827 5.327539 3.534508 2.763440 3.602931 3.798571 5.946848 6.095394 4.336726 3.673815 3.016470 1.775823 0.000000 9.154877 7.291235 7.183972 5.297403 2.624027 5.175895 5.841078 6.580548 4.917369 3.941828 2.139559 6.217584 1.095272 6.568724 6.788452 7.380327 5.028023 2.168238 6.152767 6.485371 7.582452 7.840513 5.949544 4.495018 4.160193 2.498733 3.056232 0.000000 9.793371 6.781125 7.097045 5.003135 2.610941 4.263800 5.452125 5.193654 4.464086 3.958813 2.135925 6.187334 1.095182 6.606941 6.979583 7.668429 3.975991 2.166972 4.993162 6.273266 7.995870 8.290873 4.602903 4.549028 4.531205 3.061277 2.491512 1.763016 0.000000 4.876916 5.039434 5.761004 5.003318 4.494262 4.167610 2.667146 6.134613 2.998236 3.089005 5.194169 2.146226 6.645661 3.394136 1.083463 3.871396 5.031374 7.637955 5.040983 4.662660 2.145688 3.381718 6.121580 3.011398 2.737773 4.992204 5.210215 6.867490 7.006727 0.000000 2.859531 3.652382 2.347380 3.717454 6.641115 6.724044 4.580026 8.337637 5.538191 5.862750 6.134968 3.416941 7.422006 2.152686 3.869175 1.081183 8.002674 7.449535 7.043872 2.707040 3.398954 2.148086 8.861394 6.639568 5.070320 5.388423 5.842784 7.869422 8.182091 4.952567 0.000000 9.334376 6.540064 7.698085 5.694110 2.547168 2.170063 4.066611 3.316459 2.844616 2.719394 3.674307 5.137793 4.258682 6.240948 5.526995 7.422419 1.074923 5.632773 3.250485 6.433721 6.831080 7.663294 2.227430 2.476890 3.805868 4.534415 3.740683 4.578512 3.775471 5.024205 8.296801 0.000000 9.371495 5.919439 5.739321 3.980597 4.100674 5.270773 5.743408 6.058164 5.234944 5.100603 2.788698 6.244210 2.180474 6.112057 7.320909 7.058904 5.561865 1.094838 5.611462 5.331201 8.134477 8.003680 6.025469 6.031100 5.310714 3.156885 2.580750 3.084037 2.525467 7.703851 7.252692 5.715780 0.000000 8.693857 6.493156 5.839043 4.338969 4.108647 6.033310 6.111145 7.285026 5.625128 5.085737 2.789244 6.269499 2.181309 6.064411 7.134173 6.737215 6.359230 1.094951 6.665536 5.573170 7.722420 7.528828 7.111125 5.989653 4.994160 2.608733 3.127620 2.530838 3.083777 7.573850 6.889607 6.277949 1.769098 0.000000 10.334616 7.569416 7.248923 5.529849 4.567801 6.369027 7.026300 7.229905 6.324516 5.813956 3.472721 7.465673 2.174832 7.441777 8.358113 8.276797 6.361636 1.093389 6.916928 6.861123 9.116560 9.065799 6.901563 6.586523 6.013508 3.789711 3.767068 2.509552 2.510801 8.644278 8.497519 6.247397 1.767407 1.767440 0.000000 8.272099 3.255777 5.181507 3.748309 4.701343 2.151376 2.602659 2.135330 2.777606 4.241508 4.750634 3.877741 5.809232 4.426892 4.966928 5.792015 3.250361 6.390188 1.077523 3.981962 6.211577 6.545553 3.205845 4.781649 4.832980 5.296912 3.852821 6.691881 5.616207 5.035766 6.421777 4.230291 5.798453 6.845654 7.276042 0.000000 2.875384 6.022465 6.022740 6.035943 6.275350 6.475617 4.586358 8.464893 5.165418 5.015755 6.696849 3.409634 8.116120 3.872657 2.148460 3.401850 7.410575 8.886438 7.280759 5.376627 1.082847 2.153544 8.532107 5.062845 4.217816 6.119502 6.821372 8.205333 8.721405 2.473512 4.292610 7.340968 9.033328 8.530264 9.906772 7.081265 0.000000 11.363228 7.274164 8.843625 6.872666 4.898610 3.250654 5.509627 2.160549 4.599898 5.148308 5.545537 6.855880 5.831952 7.812449 7.507565 9.150849 2.194986 6.867432 3.175241 7.612010 8.888846 9.614397 1.079023 5.091428 6.223867 6.559621 5.181648 6.422094 5.000785 7.064777 9.930560 2.741180 6.606279 7.742754 7.312406 4.192607 9.497988 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3337267 0.1381614 0.1329758 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= 1.62D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.25D-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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21573024911 -1580.21573025 1 1.574853040589e+03 -8.000116836446e+03 2.702811172127e+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= 790000000 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= 3.14D+02 8.22D+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= 4.25D+01 8.95D-01. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.57D-01 5.52D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.52D-03 4.30D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 7.89D-06 2.72D-04. 104 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.57D-08 1.07D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.35D-11 4.11D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.09D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.370 34.258 226.562 -15.601 10.958 263.188 412.008 38.192 249.914 -13.187 13.212 307.454 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88147.500S Tue Dec 14 19:47:30 2021 7.60600275e-01 5.25951302e-01 -2.47212725e+00 3.97369891e+02 3.42580157e+01 2.26561736e+02 -1.56010599e+01 1.09579559e+01 2.63188155e+02 -12.3298 -3.6863 -0.0014 0.0015 0.0016 5.6814 16.3929 28.9665 38.8471 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 13.1349 28.5029 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-0.000005255 0.000002621 -0.000000990 -0.000002717 -0.000007925 0.000007879 -0.000006100 -0.000002134 0.000004476 -0.000001511 -0.000018113 0.000000406 0.000002571 -0.000009822 0.000006620 0.000006371 0.000003425 -0.000002916 0.000000435 0.000008160 -0.000003359 -0.000001800 -0.000009550 0.000000433 0.000004058 0.000009225 -0.000000901 0.000000178 0.000007640 -0.000004855 -0.000003567 0.000000588 -0.000000816 -0.000001033 -0.000002367 -0.000000330 -0.000001623 -0.000000768 0.000000466 0.000006178 0.000004214 -0.000000074 -0.000004565 0.000005290 0.000006808 0.000010921 -0.000016657 0.000004006 -0.000003755 0.000001134 -0.000006317 -0.000000264 -0.000002860 -0.000007423 -0.000007343 0.000003557 -0.000000651 -0.000004612 0.000001901 0.000002214 -0.000002024 0.000001048 -0.000002132 0.000002266 0.000003385 -0.000000111 0.000000379 0.000002588 0.000000890 0.000002899 0.000006319 0.000000468 0.000002551 0.000004620 -0.000000094 -0.000006128 0.000000432 -0.000000565 0.000003186 -0.000001124 0.000002747 -0.000005909 -0.000000901 0.000000613 0.000007312 0.000002355 0.000000821 0.000007107 0.000005375 0.000000555 0.000007618 0.000005913 -0.000001034 -0.000001683 -0.000005725 -0.000000340 -0.000004772 0.000001482 -0.000001263 -0.000004310 -0.000002419 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF13 #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 CONF131 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 2142.2800841191 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 -0.0410368243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.066914 0.000000 5.184784 2.169307 0.000000 6.126168 2.173926 2.170667 0.000000 7.759016 5.711631 6.173266 4.197611 0.000000 8.134575 4.476175 5.909610 4.046277 2.880502 0.000000 5.950899 2.937908 4.196880 2.892976 3.543097 2.287466 0.000000 10.021925 5.330611 7.099425 5.338083 4.758296 2.223283 4.079230 0.000000 6.781826 3.954239 5.075062 3.356347 2.452465 1.410405 1.271133 3.574865 0.000000 6.745225 5.087565 5.713765 3.970732 1.414274 2.488080 2.505389 4.676651 1.524474 0.000000 7.658941 5.207036 5.349281 3.339163 1.438731 3.442688 3.771847 5.093916 2.990099 2.388887 0.000000 4.555510 3.017804 3.676863 2.962596 4.111342 3.614947 1.397676 5.475554 2.352566 2.964363 4.221899 0.000000 8.990774 6.450772 6.471660 4.488876 2.398612 4.503989 5.228212 5.764312 4.362476 3.695809 1.517146 5.735786 0.000000 4.020658 2.380175 2.377945 2.380763 4.885887 4.590927 2.430145 6.257816 3.429564 3.993212 4.587981 1.409136 6.023124 0.000000 4.021735 4.312371 4.790086 4.286078 4.600964 4.388722 2.441210 6.358662 3.086513 3.276797 5.004686 1.400828 6.501073 2.413259 0.000000 2.724354 3.429469 2.710475 3.471322 5.887590 5.908566 3.707235 7.636649 4.661035 4.973965 5.575338 2.436369 6.961617 1.393262 2.788007 0.000000 9.271766 5.839599 7.202288 5.223466 2.947901 1.394087 3.603144 2.260129 2.519026 2.966428 3.786655 4.850998 4.485211 5.889127 5.438183 7.166480 0.000000 9.312565 6.536492 6.231195 4.469873 3.768597 5.520660 5.990071 6.558673 5.357985 4.905822 2.520782 6.388849 1.530304 6.349120 7.308899 7.202262 5.685683 0.000000 8.730713 4.150681 5.907822 4.204607 4.115167 1.381718 2.806842 1.306820 2.484222 3.795227 4.376360 4.195694 5.326542 4.956318 5.150716 6.332752 2.223732 6.097027 0.000000 5.222394 1.357560 1.352894 1.359469 5.107934 4.599589 2.855815 5.892020 3.759569 4.535654 4.476726 2.519848 5.749989 1.504037 3.794715 2.503387 5.919694 5.793927 4.655399 0.000000 2.731319 4.969922 4.969206 4.979940 5.655908 5.750462 3.712103 7.716229 4.413170 4.420100 5.927780 2.430413 7.384492 2.789821 1.389422 2.420902 6.798317 8.067998 6.483046 4.293813 0.000000 1.762341 4.600706 4.098917 4.636944 6.209417 6.380392 4.188771 8.261775 5.042310 5.137115 6.162285 2.793180 7.577214 2.400218 2.397944 1.388609 7.543095 8.006008 6.972975 3.776728 1.390333 0.000000 10.321625 6.234708 7.808776 5.868487 4.171318 2.194565 4.440607 1.389446 3.573609 4.274700 4.782588 5.796961 5.292297 6.739939 6.500448 8.082340 1.360914 6.320669 2.151955 6.558430 7.880721 8.567567 0.000000 7.165629 5.945552 6.688723 5.021477 2.023723 2.846649 3.134167 4.935733 2.145776 1.093307 3.302771 3.584338 4.417751 4.784449 3.534413 5.677333 2.980969 5.762360 4.208053 5.481002 4.671197 5.616306 4.328746 0.000000 5.778217 4.973706 5.247008 3.781350 2.074725 3.387356 2.643371 5.596473 2.141125 1.093998 2.636505 2.545262 4.015754 3.425401 2.690576 4.186680 4.038413 5.052904 4.584798 4.191896 3.612821 4.251234 5.320271 1.771225 0.000000 6.822603 5.109269 4.858505 3.122613 2.077827 4.144317 3.871464 5.957895 3.349625 2.619907 1.098685 3.943555 2.169887 4.110264 4.642550 4.890571 4.675518 2.788926 5.085375 4.139194 5.352269 5.447038 5.740655 3.576265 2.388458 0.000000 7.674866 4.349308 4.724199 2.585031 2.084157 2.942701 3.274462 4.380846 2.663559 2.674862 1.097198 3.915792 2.159200 4.182898 4.942827 5.327539 3.534508 2.763440 3.602931 3.798571 5.946848 6.095394 4.336726 3.673815 3.016470 1.775823 0.000000 9.154877 7.291235 7.183972 5.297403 2.624027 5.175895 5.841078 6.580548 4.917369 3.941828 2.139559 6.217584 1.095272 6.568724 6.788452 7.380327 5.028023 2.168238 6.152767 6.485371 7.582452 7.840513 5.949544 4.495018 4.160193 2.498733 3.056232 0.000000 9.793371 6.781125 7.097045 5.003135 2.610941 4.263800 5.452125 5.193654 4.464086 3.958813 2.135925 6.187334 1.095182 6.606941 6.979583 7.668429 3.975991 2.166972 4.993162 6.273266 7.995870 8.290873 4.602903 4.549028 4.531205 3.061277 2.491512 1.763016 0.000000 4.876916 5.039434 5.761004 5.003318 4.494262 4.167610 2.667146 6.134613 2.998236 3.089005 5.194169 2.146226 6.645661 3.394136 1.083463 3.871396 5.031374 7.637955 5.040983 4.662660 2.145688 3.381718 6.121580 3.011398 2.737773 4.992204 5.210215 6.867490 7.006727 0.000000 2.859531 3.652382 2.347380 3.717454 6.641115 6.724044 4.580026 8.337637 5.538191 5.862750 6.134968 3.416941 7.422006 2.152686 3.869175 1.081183 8.002674 7.449535 7.043872 2.707040 3.398954 2.148086 8.861394 6.639568 5.070320 5.388423 5.842784 7.869422 8.182091 4.952567 0.000000 9.334376 6.540064 7.698085 5.694110 2.547168 2.170063 4.066611 3.316459 2.844616 2.719394 3.674307 5.137793 4.258682 6.240948 5.526995 7.422419 1.074923 5.632773 3.250485 6.433721 6.831080 7.663294 2.227430 2.476890 3.805868 4.534415 3.740683 4.578512 3.775471 5.024205 8.296801 0.000000 9.371495 5.919439 5.739321 3.980597 4.100674 5.270773 5.743408 6.058164 5.234944 5.100603 2.788698 6.244210 2.180474 6.112057 7.320909 7.058904 5.561865 1.094838 5.611462 5.331201 8.134477 8.003680 6.025469 6.031100 5.310714 3.156885 2.580750 3.084037 2.525467 7.703851 7.252692 5.715780 0.000000 8.693857 6.493156 5.839043 4.338969 4.108647 6.033310 6.111145 7.285026 5.625128 5.085737 2.789244 6.269499 2.181309 6.064411 7.134173 6.737215 6.359230 1.094951 6.665536 5.573170 7.722420 7.528828 7.111125 5.989653 4.994160 2.608733 3.127620 2.530838 3.083777 7.573850 6.889607 6.277949 1.769098 0.000000 10.334616 7.569416 7.248923 5.529849 4.567801 6.369027 7.026300 7.229905 6.324516 5.813956 3.472721 7.465673 2.174832 7.441777 8.358113 8.276797 6.361636 1.093389 6.916928 6.861123 9.116560 9.065799 6.901563 6.586523 6.013508 3.789711 3.767068 2.509552 2.510801 8.644278 8.497519 6.247397 1.767407 1.767440 0.000000 8.272099 3.255777 5.181507 3.748309 4.701343 2.151376 2.602659 2.135330 2.777606 4.241508 4.750634 3.877741 5.809232 4.426892 4.966928 5.792015 3.250361 6.390188 1.077523 3.981962 6.211577 6.545553 3.205845 4.781649 4.832980 5.296912 3.852821 6.691881 5.616207 5.035766 6.421777 4.230291 5.798453 6.845654 7.276042 0.000000 2.875384 6.022465 6.022740 6.035943 6.275350 6.475617 4.586358 8.464893 5.165418 5.015755 6.696849 3.409634 8.116120 3.872657 2.148460 3.401850 7.410575 8.886438 7.280759 5.376627 1.082847 2.153544 8.532107 5.062845 4.217816 6.119502 6.821372 8.205333 8.721405 2.473512 4.292610 7.340968 9.033328 8.530264 9.906772 7.081265 0.000000 11.363228 7.274164 8.843625 6.872666 4.898610 3.250654 5.509627 2.160549 4.599898 5.148308 5.545537 6.855880 5.831952 7.812449 7.507565 9.150849 2.194986 6.867432 3.175241 7.612010 8.888846 9.614397 1.079023 5.091428 6.223867 6.559621 5.181648 6.422094 5.000785 7.064777 9.930560 2.741180 6.606279 7.742754 7.312406 4.192607 9.497988 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3337267 0.1381614 0.1329758 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= 1.62D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.25D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21573024904 -1580.21573025 1 1.574853041704e+03 -8.000116836164e+03 2.702811170731e+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. PT847.800S Tue Dec 14 19:48:27 2021 GINC-BELVIS28 PAULAPLA 14-Dec-2021 0 Wavefunction triflumizole_E CONF131 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2157302 RMSD=4.638e-09 Dipole=-0.671168,2.3099126,1.0864596 Quadrupole=-6.7408791,-5.4171618,12.1580409,10.353832,-2.1266051,2.4866099 PG=C01[X(C15H15Cl1F3N3O1)] 0 -5.2835018301 1.0997361157 0.6128079152 0 -0.7544023866 -2.4561563305 -1.2977779546 0 -1.9409075373 -1.2035396767 -2.6127108194 0 0.023724372 -0.5408570999 -1.9701628115 0 2.4204775092 1.9895095937 0.3692305066 0 2.6135161199 -0.7821715919 1.1293698983 0 0.3390006191 -0.8298382293 0.8910256249 0 4.0905881661 -2.4312592139 0.9250277536 0 1.3730506431 -0.1133480011 1.0731286586 0 1.429822745 1.4053940736 1.1923841747 0 2.1572568543 1.8529377756 -1.0386083242 0 -0.9569810238 -0.3118595078 0.8160082483 0 3.2496490901 2.5761463172 -1.8037097121 0 -1.7224101103 -0.4979880972 -0.3523835262 0 -1.5662917842 0.2964336635 1.9210143172 0 -3.043056033 -0.0587766294 -0.4169288861 0 3.8305796732 -0.2892548853 1.5976305418 0 3.0489488318 2.4616810251 -3.3164716513 0 2.843815328 -2.087169738 0.7381073464 0 -1.1058405184 -1.1691353869 -1.5488497955 0 -2.8857286217 0.7284742688 1.8669819587 0 -3.6110466534 0.5501043751 0.6943252731 0 4.7148559383 -1.3157778297 1.4695926117 0 1.675158493 1.6724408711 2.2237986983 0 0.4401939997 1.8106501274 0.9616579598 0 1.1692191345 2.2770458787 -1.2644886694 0 2.1395833961 0.7905526064 -1.3122305278 0 3.2574298681 3.6287420494 -1.5010489876 0 4.2173147794 2.1500432403 -1.5182589277 0 -0.9948590944 0.4201723423 2.8331795728 0 -3.6200268825 -0.1917527676 -1.3215717319 0 3.9446599298 0.7151222861 1.9632412112 0 3.0613571661 1.415880953 -3.6402270904 0 2.0921662543 2.8957920547 -3.6247449446 0 3.8420994801 2.9867989486 -3.8556022857 0 2.0596691848 -2.6977266107 0.3217059015 0 -3.3401025827 1.1995180045 2.7296635829 0 5.7618506947 -1.3239164622 1.7304127597 Gaussian 16 14-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF13 #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 CONF131 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 2142.2800841191 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 -0.0410368243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.066914 0.000000 5.184784 2.169307 0.000000 6.126168 2.173926 2.170667 0.000000 7.759016 5.711631 6.173266 4.197611 0.000000 8.134575 4.476175 5.909610 4.046277 2.880502 0.000000 5.950899 2.937908 4.196880 2.892976 3.543097 2.287466 0.000000 10.021925 5.330611 7.099425 5.338083 4.758296 2.223283 4.079230 0.000000 6.781826 3.954239 5.075062 3.356347 2.452465 1.410405 1.271133 3.574865 0.000000 6.745225 5.087565 5.713765 3.970732 1.414274 2.488080 2.505389 4.676651 1.524474 0.000000 7.658941 5.207036 5.349281 3.339163 1.438731 3.442688 3.771847 5.093916 2.990099 2.388887 0.000000 4.555510 3.017804 3.676863 2.962596 4.111342 3.614947 1.397676 5.475554 2.352566 2.964363 4.221899 0.000000 8.990774 6.450772 6.471660 4.488876 2.398612 4.503989 5.228212 5.764312 4.362476 3.695809 1.517146 5.735786 0.000000 4.020658 2.380175 2.377945 2.380763 4.885887 4.590927 2.430145 6.257816 3.429564 3.993212 4.587981 1.409136 6.023124 0.000000 4.021735 4.312371 4.790086 4.286078 4.600964 4.388722 2.441210 6.358662 3.086513 3.276797 5.004686 1.400828 6.501073 2.413259 0.000000 2.724354 3.429469 2.710475 3.471322 5.887590 5.908566 3.707235 7.636649 4.661035 4.973965 5.575338 2.436369 6.961617 1.393262 2.788007 0.000000 9.271766 5.839599 7.202288 5.223466 2.947901 1.394087 3.603144 2.260129 2.519026 2.966428 3.786655 4.850998 4.485211 5.889127 5.438183 7.166480 0.000000 9.312565 6.536492 6.231195 4.469873 3.768597 5.520660 5.990071 6.558673 5.357985 4.905822 2.520782 6.388849 1.530304 6.349120 7.308899 7.202262 5.685683 0.000000 8.730713 4.150681 5.907822 4.204607 4.115167 1.381718 2.806842 1.306820 2.484222 3.795227 4.376360 4.195694 5.326542 4.956318 5.150716 6.332752 2.223732 6.097027 0.000000 5.222394 1.357560 1.352894 1.359469 5.107934 4.599589 2.855815 5.892020 3.759569 4.535654 4.476726 2.519848 5.749989 1.504037 3.794715 2.503387 5.919694 5.793927 4.655399 0.000000 2.731319 4.969922 4.969206 4.979940 5.655908 5.750462 3.712103 7.716229 4.413170 4.420100 5.927780 2.430413 7.384492 2.789821 1.389422 2.420902 6.798317 8.067998 6.483046 4.293813 0.000000 1.762341 4.600706 4.098917 4.636944 6.209417 6.380392 4.188771 8.261775 5.042310 5.137115 6.162285 2.793180 7.577214 2.400218 2.397944 1.388609 7.543095 8.006008 6.972975 3.776728 1.390333 0.000000 10.321625 6.234708 7.808776 5.868487 4.171318 2.194565 4.440607 1.389446 3.573609 4.274700 4.782588 5.796961 5.292297 6.739939 6.500448 8.082340 1.360914 6.320669 2.151955 6.558430 7.880721 8.567567 0.000000 7.165629 5.945552 6.688723 5.021477 2.023723 2.846649 3.134167 4.935733 2.145776 1.093307 3.302771 3.584338 4.417751 4.784449 3.534413 5.677333 2.980969 5.762360 4.208053 5.481002 4.671197 5.616306 4.328746 0.000000 5.778217 4.973706 5.247008 3.781350 2.074725 3.387356 2.643371 5.596473 2.141125 1.093998 2.636505 2.545262 4.015754 3.425401 2.690576 4.186680 4.038413 5.052904 4.584798 4.191896 3.612821 4.251234 5.320271 1.771225 0.000000 6.822603 5.109269 4.858505 3.122613 2.077827 4.144317 3.871464 5.957895 3.349625 2.619907 1.098685 3.943555 2.169887 4.110264 4.642550 4.890571 4.675518 2.788926 5.085375 4.139194 5.352269 5.447038 5.740655 3.576265 2.388458 0.000000 7.674866 4.349308 4.724199 2.585031 2.084157 2.942701 3.274462 4.380846 2.663559 2.674862 1.097198 3.915792 2.159200 4.182898 4.942827 5.327539 3.534508 2.763440 3.602931 3.798571 5.946848 6.095394 4.336726 3.673815 3.016470 1.775823 0.000000 9.154877 7.291235 7.183972 5.297403 2.624027 5.175895 5.841078 6.580548 4.917369 3.941828 2.139559 6.217584 1.095272 6.568724 6.788452 7.380327 5.028023 2.168238 6.152767 6.485371 7.582452 7.840513 5.949544 4.495018 4.160193 2.498733 3.056232 0.000000 9.793371 6.781125 7.097045 5.003135 2.610941 4.263800 5.452125 5.193654 4.464086 3.958813 2.135925 6.187334 1.095182 6.606941 6.979583 7.668429 3.975991 2.166972 4.993162 6.273266 7.995870 8.290873 4.602903 4.549028 4.531205 3.061277 2.491512 1.763016 0.000000 4.876916 5.039434 5.761004 5.003318 4.494262 4.167610 2.667146 6.134613 2.998236 3.089005 5.194169 2.146226 6.645661 3.394136 1.083463 3.871396 5.031374 7.637955 5.040983 4.662660 2.145688 3.381718 6.121580 3.011398 2.737773 4.992204 5.210215 6.867490 7.006727 0.000000 2.859531 3.652382 2.347380 3.717454 6.641115 6.724044 4.580026 8.337637 5.538191 5.862750 6.134968 3.416941 7.422006 2.152686 3.869175 1.081183 8.002674 7.449535 7.043872 2.707040 3.398954 2.148086 8.861394 6.639568 5.070320 5.388423 5.842784 7.869422 8.182091 4.952567 0.000000 9.334376 6.540064 7.698085 5.694110 2.547168 2.170063 4.066611 3.316459 2.844616 2.719394 3.674307 5.137793 4.258682 6.240948 5.526995 7.422419 1.074923 5.632773 3.250485 6.433721 6.831080 7.663294 2.227430 2.476890 3.805868 4.534415 3.740683 4.578512 3.775471 5.024205 8.296801 0.000000 9.371495 5.919439 5.739321 3.980597 4.100674 5.270773 5.743408 6.058164 5.234944 5.100603 2.788698 6.244210 2.180474 6.112057 7.320909 7.058904 5.561865 1.094838 5.611462 5.331201 8.134477 8.003680 6.025469 6.031100 5.310714 3.156885 2.580750 3.084037 2.525467 7.703851 7.252692 5.715780 0.000000 8.693857 6.493156 5.839043 4.338969 4.108647 6.033310 6.111145 7.285026 5.625128 5.085737 2.789244 6.269499 2.181309 6.064411 7.134173 6.737215 6.359230 1.094951 6.665536 5.573170 7.722420 7.528828 7.111125 5.989653 4.994160 2.608733 3.127620 2.530838 3.083777 7.573850 6.889607 6.277949 1.769098 0.000000 10.334616 7.569416 7.248923 5.529849 4.567801 6.369027 7.026300 7.229905 6.324516 5.813956 3.472721 7.465673 2.174832 7.441777 8.358113 8.276797 6.361636 1.093389 6.916928 6.861123 9.116560 9.065799 6.901563 6.586523 6.013508 3.789711 3.767068 2.509552 2.510801 8.644278 8.497519 6.247397 1.767407 1.767440 0.000000 8.272099 3.255777 5.181507 3.748309 4.701343 2.151376 2.602659 2.135330 2.777606 4.241508 4.750634 3.877741 5.809232 4.426892 4.966928 5.792015 3.250361 6.390188 1.077523 3.981962 6.211577 6.545553 3.205845 4.781649 4.832980 5.296912 3.852821 6.691881 5.616207 5.035766 6.421777 4.230291 5.798453 6.845654 7.276042 0.000000 2.875384 6.022465 6.022740 6.035943 6.275350 6.475617 4.586358 8.464893 5.165418 5.015755 6.696849 3.409634 8.116120 3.872657 2.148460 3.401850 7.410575 8.886438 7.280759 5.376627 1.082847 2.153544 8.532107 5.062845 4.217816 6.119502 6.821372 8.205333 8.721405 2.473512 4.292610 7.340968 9.033328 8.530264 9.906772 7.081265 0.000000 11.363228 7.274164 8.843625 6.872666 4.898610 3.250654 5.509627 2.160549 4.599898 5.148308 5.545537 6.855880 5.831952 7.812449 7.507565 9.150849 2.194986 6.867432 3.175241 7.612010 8.888846 9.614397 1.079023 5.091428 6.223867 6.559621 5.181648 6.422094 5.000785 7.064777 9.930560 2.741180 6.606279 7.742754 7.312406 4.192607 9.497988 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3337267 0.1381614 0.1329758 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= 1.62D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.25D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21573024904 -1580.21573025 1 1.574853041704e+03 -8.000116836164e+03 2.702811170731e+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 3.9100 317.10 0.1881 0.000 88 90 0.18546 89 90 0.65743 -1580.07204123 2 Singlet-A 4.2191 293.86 0.0284 0.000 88 90 0.66602 89 90 -0.20447 3 Singlet-A 4.5844 270.45 0.0296 0.000 85 90 0.10497 86 90 -0.15861 86 92 0.10006 88 91 0.18189 89 91 0.63033 4 Singlet-A 4.9865 248.64 0.0119 0.000 88 91 0.65760 89 91 -0.21354 5 Singlet-A 5.0477 245.62 0.1268 0.000 87 90 0.67216 6 Singlet-A 5.1467 240.90 0.3785 0.000 85 90 -0.35062 86 90 -0.10113 88 92 0.12094 89 92 0.57138 7 Singlet-A 5.2698 235.27 0.0105 0.000 84 90 0.49307 84 91 0.11699 85 90 0.19720 86 90 0.36670 89 92 0.20851 8 Singlet-A 5.3628 231.19 0.0046 0.000 86 90 0.10853 88 92 0.65912 89 92 -0.17755 9 Singlet-A 5.3902 230.02 0.1804 0.000 84 90 -0.39746 86 90 0.51995 87 91 0.11689 89 91 0.11062 10 Singlet-A 5.5037 225.27 0.0381 0.000 84 90 -0.21073 85 90 0.51764 86 90 -0.10103 86 91 -0.14551 87 90 -0.12257 87 91 -0.13281 88 92 0.14630 89 91 -0.10397 89 92 0.22469 PT34224.600S Tue Dec 14 20:24:14 2021 GINC-BELVIS28 PAULAPLA 14-Dec-2021 0 Electronic spectrum triflumizole_E CONF131 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2157302 RMSD=3.790e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2835018301 1.0997361157 0.6128079152 0 -0.7544023866 -2.4561563305 -1.2977779546 0 -1.9409075373 -1.2035396767 -2.6127108194 0 0.023724372 -0.5408570999 -1.9701628115 0 2.4204775092 1.9895095937 0.3692305066 0 2.6135161199 -0.7821715919 1.1293698983 0 0.3390006191 -0.8298382293 0.8910256249 0 4.0905881661 -2.4312592139 0.9250277536 0 1.3730506431 -0.1133480011 1.0731286586 0 1.429822745 1.4053940736 1.1923841747 0 2.1572568543 1.8529377756 -1.0386083242 0 -0.9569810238 -0.3118595078 0.8160082483 0 3.2496490901 2.5761463172 -1.8037097121 0 -1.7224101103 -0.4979880972 -0.3523835262 0 -1.5662917842 0.2964336635 1.9210143172 0 -3.043056033 -0.0587766294 -0.4169288861 0 3.8305796732 -0.2892548853 1.5976305418 0 3.0489488318 2.4616810251 -3.3164716513 0 2.843815328 -2.087169738 0.7381073464 0 -1.1058405184 -1.1691353869 -1.5488497955 0 -2.8857286217 0.7284742688 1.8669819587 0 -3.6110466534 0.5501043751 0.6943252731 0 4.7148559383 -1.3157778297 1.4695926117 0 1.675158493 1.6724408711 2.2237986983 0 0.4401939997 1.8106501274 0.9616579598 0 1.1692191345 2.2770458787 -1.2644886694 0 2.1395833961 0.7905526064 -1.3122305278 0 3.2574298681 3.6287420494 -1.5010489876 0 4.2173147794 2.1500432403 -1.5182589277 0 -0.9948590944 0.4201723423 2.8331795728 0 -3.6200268825 -0.1917527676 -1.3215717319 0 3.9446599298 0.7151222861 1.9632412112 0 3.0613571661 1.415880953 -3.6402270904 0 2.0921662543 2.8957920547 -3.6247449446 0 3.8420994801 2.9867989486 -3.8556022857 0 2.0596691848 -2.6977266107 0.3217059015 0 -3.3401025827 1.1995180045 2.7296635829 0 5.7618506947 -1.3239164622 1.7304127597 Gaussian 16 14-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF13 #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 CONF131 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 2142.2800841191 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 -0.0410368243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.066914 0.000000 5.184784 2.169307 0.000000 6.126168 2.173926 2.170667 0.000000 7.759016 5.711631 6.173266 4.197611 0.000000 8.134575 4.476175 5.909610 4.046277 2.880502 0.000000 5.950899 2.937908 4.196880 2.892976 3.543097 2.287466 0.000000 10.021925 5.330611 7.099425 5.338083 4.758296 2.223283 4.079230 0.000000 6.781826 3.954239 5.075062 3.356347 2.452465 1.410405 1.271133 3.574865 0.000000 6.745225 5.087565 5.713765 3.970732 1.414274 2.488080 2.505389 4.676651 1.524474 0.000000 7.658941 5.207036 5.349281 3.339163 1.438731 3.442688 3.771847 5.093916 2.990099 2.388887 0.000000 4.555510 3.017804 3.676863 2.962596 4.111342 3.614947 1.397676 5.475554 2.352566 2.964363 4.221899 0.000000 8.990774 6.450772 6.471660 4.488876 2.398612 4.503989 5.228212 5.764312 4.362476 3.695809 1.517146 5.735786 0.000000 4.020658 2.380175 2.377945 2.380763 4.885887 4.590927 2.430145 6.257816 3.429564 3.993212 4.587981 1.409136 6.023124 0.000000 4.021735 4.312371 4.790086 4.286078 4.600964 4.388722 2.441210 6.358662 3.086513 3.276797 5.004686 1.400828 6.501073 2.413259 0.000000 2.724354 3.429469 2.710475 3.471322 5.887590 5.908566 3.707235 7.636649 4.661035 4.973965 5.575338 2.436369 6.961617 1.393262 2.788007 0.000000 9.271766 5.839599 7.202288 5.223466 2.947901 1.394087 3.603144 2.260129 2.519026 2.966428 3.786655 4.850998 4.485211 5.889127 5.438183 7.166480 0.000000 9.312565 6.536492 6.231195 4.469873 3.768597 5.520660 5.990071 6.558673 5.357985 4.905822 2.520782 6.388849 1.530304 6.349120 7.308899 7.202262 5.685683 0.000000 8.730713 4.150681 5.907822 4.204607 4.115167 1.381718 2.806842 1.306820 2.484222 3.795227 4.376360 4.195694 5.326542 4.956318 5.150716 6.332752 2.223732 6.097027 0.000000 5.222394 1.357560 1.352894 1.359469 5.107934 4.599589 2.855815 5.892020 3.759569 4.535654 4.476726 2.519848 5.749989 1.504037 3.794715 2.503387 5.919694 5.793927 4.655399 0.000000 2.731319 4.969922 4.969206 4.979940 5.655908 5.750462 3.712103 7.716229 4.413170 4.420100 5.927780 2.430413 7.384492 2.789821 1.389422 2.420902 6.798317 8.067998 6.483046 4.293813 0.000000 1.762341 4.600706 4.098917 4.636944 6.209417 6.380392 4.188771 8.261775 5.042310 5.137115 6.162285 2.793180 7.577214 2.400218 2.397944 1.388609 7.543095 8.006008 6.972975 3.776728 1.390333 0.000000 10.321625 6.234708 7.808776 5.868487 4.171318 2.194565 4.440607 1.389446 3.573609 4.274700 4.782588 5.796961 5.292297 6.739939 6.500448 8.082340 1.360914 6.320669 2.151955 6.558430 7.880721 8.567567 0.000000 7.165629 5.945552 6.688723 5.021477 2.023723 2.846649 3.134167 4.935733 2.145776 1.093307 3.302771 3.584338 4.417751 4.784449 3.534413 5.677333 2.980969 5.762360 4.208053 5.481002 4.671197 5.616306 4.328746 0.000000 5.778217 4.973706 5.247008 3.781350 2.074725 3.387356 2.643371 5.596473 2.141125 1.093998 2.636505 2.545262 4.015754 3.425401 2.690576 4.186680 4.038413 5.052904 4.584798 4.191896 3.612821 4.251234 5.320271 1.771225 0.000000 6.822603 5.109269 4.858505 3.122613 2.077827 4.144317 3.871464 5.957895 3.349625 2.619907 1.098685 3.943555 2.169887 4.110264 4.642550 4.890571 4.675518 2.788926 5.085375 4.139194 5.352269 5.447038 5.740655 3.576265 2.388458 0.000000 7.674866 4.349308 4.724199 2.585031 2.084157 2.942701 3.274462 4.380846 2.663559 2.674862 1.097198 3.915792 2.159200 4.182898 4.942827 5.327539 3.534508 2.763440 3.602931 3.798571 5.946848 6.095394 4.336726 3.673815 3.016470 1.775823 0.000000 9.154877 7.291235 7.183972 5.297403 2.624027 5.175895 5.841078 6.580548 4.917369 3.941828 2.139559 6.217584 1.095272 6.568724 6.788452 7.380327 5.028023 2.168238 6.152767 6.485371 7.582452 7.840513 5.949544 4.495018 4.160193 2.498733 3.056232 0.000000 9.793371 6.781125 7.097045 5.003135 2.610941 4.263800 5.452125 5.193654 4.464086 3.958813 2.135925 6.187334 1.095182 6.606941 6.979583 7.668429 3.975991 2.166972 4.993162 6.273266 7.995870 8.290873 4.602903 4.549028 4.531205 3.061277 2.491512 1.763016 0.000000 4.876916 5.039434 5.761004 5.003318 4.494262 4.167610 2.667146 6.134613 2.998236 3.089005 5.194169 2.146226 6.645661 3.394136 1.083463 3.871396 5.031374 7.637955 5.040983 4.662660 2.145688 3.381718 6.121580 3.011398 2.737773 4.992204 5.210215 6.867490 7.006727 0.000000 2.859531 3.652382 2.347380 3.717454 6.641115 6.724044 4.580026 8.337637 5.538191 5.862750 6.134968 3.416941 7.422006 2.152686 3.869175 1.081183 8.002674 7.449535 7.043872 2.707040 3.398954 2.148086 8.861394 6.639568 5.070320 5.388423 5.842784 7.869422 8.182091 4.952567 0.000000 9.334376 6.540064 7.698085 5.694110 2.547168 2.170063 4.066611 3.316459 2.844616 2.719394 3.674307 5.137793 4.258682 6.240948 5.526995 7.422419 1.074923 5.632773 3.250485 6.433721 6.831080 7.663294 2.227430 2.476890 3.805868 4.534415 3.740683 4.578512 3.775471 5.024205 8.296801 0.000000 9.371495 5.919439 5.739321 3.980597 4.100674 5.270773 5.743408 6.058164 5.234944 5.100603 2.788698 6.244210 2.180474 6.112057 7.320909 7.058904 5.561865 1.094838 5.611462 5.331201 8.134477 8.003680 6.025469 6.031100 5.310714 3.156885 2.580750 3.084037 2.525467 7.703851 7.252692 5.715780 0.000000 8.693857 6.493156 5.839043 4.338969 4.108647 6.033310 6.111145 7.285026 5.625128 5.085737 2.789244 6.269499 2.181309 6.064411 7.134173 6.737215 6.359230 1.094951 6.665536 5.573170 7.722420 7.528828 7.111125 5.989653 4.994160 2.608733 3.127620 2.530838 3.083777 7.573850 6.889607 6.277949 1.769098 0.000000 10.334616 7.569416 7.248923 5.529849 4.567801 6.369027 7.026300 7.229905 6.324516 5.813956 3.472721 7.465673 2.174832 7.441777 8.358113 8.276797 6.361636 1.093389 6.916928 6.861123 9.116560 9.065799 6.901563 6.586523 6.013508 3.789711 3.767068 2.509552 2.510801 8.644278 8.497519 6.247397 1.767407 1.767440 0.000000 8.272099 3.255777 5.181507 3.748309 4.701343 2.151376 2.602659 2.135330 2.777606 4.241508 4.750634 3.877741 5.809232 4.426892 4.966928 5.792015 3.250361 6.390188 1.077523 3.981962 6.211577 6.545553 3.205845 4.781649 4.832980 5.296912 3.852821 6.691881 5.616207 5.035766 6.421777 4.230291 5.798453 6.845654 7.276042 0.000000 2.875384 6.022465 6.022740 6.035943 6.275350 6.475617 4.586358 8.464893 5.165418 5.015755 6.696849 3.409634 8.116120 3.872657 2.148460 3.401850 7.410575 8.886438 7.280759 5.376627 1.082847 2.153544 8.532107 5.062845 4.217816 6.119502 6.821372 8.205333 8.721405 2.473512 4.292610 7.340968 9.033328 8.530264 9.906772 7.081265 0.000000 11.363228 7.274164 8.843625 6.872666 4.898610 3.250654 5.509627 2.160549 4.599898 5.148308 5.545537 6.855880 5.831952 7.812449 7.507565 9.150849 2.194986 6.867432 3.175241 7.612010 8.888846 9.614397 1.079023 5.091428 6.223867 6.559621 5.181648 6.422094 5.000785 7.064777 9.930560 2.741180 6.606279 7.742754 7.312406 4.192607 9.497988 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3337267 0.1381614 0.1329758 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= 1.14D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.53D-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= 1140 1139 1139 1140 1140 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21994279331 -1580.25783210860 -0.037889315287 -1580.29588108106 -0.038048972468 -1580.29644250455 -0.000561423488 -1580.29648476738 -0.000042262827 -1580.29648848226 -0.000003714876 -1580.29648968647 -0.000001204216 -1580.29648972531 -0.000000038838 -1580.29648973386 -0.000000008547 -1580.29648973413 -0.000000000274 -1580.29648973426 -0.000000000133 -1580.29648973403 0.000000000233 -1580.29648973414 -0.000000000107 -1580.29648973 13 1.574469097999e+03 -8.000306980409e+03 2.703304499196e+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. PT39108.600S Tue Dec 14 21:05:03 2021 GINC-BELVIS28 PAULAPLA 14-Dec-2021 0 Single Point triflumizole_E CONF131 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2964897 RMSD=1.533e-09 Dipole=-0.5826153,2.25681,1.0587538 Quadrupole=-6.9275254,-4.9825726,11.910098,10.4573274,-2.0110331,2.4268035 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2835018301 1.0997361157 0.6128079152 0 -0.7544023866 -2.4561563305 -1.2977779546 0 -1.9409075373 -1.2035396767 -2.6127108194 0 0.023724372 -0.5408570999 -1.9701628115 0 2.4204775092 1.9895095937 0.3692305066 0 2.6135161199 -0.7821715919 1.1293698983 0 0.3390006191 -0.8298382293 0.8910256249 0 4.0905881661 -2.4312592139 0.9250277536 0 1.3730506431 -0.1133480011 1.0731286586 0 1.429822745 1.4053940736 1.1923841747 0 2.1572568543 1.8529377756 -1.0386083242 0 -0.9569810238 -0.3118595078 0.8160082483 0 3.2496490901 2.5761463172 -1.8037097121 0 -1.7224101103 -0.4979880972 -0.3523835262 0 -1.5662917842 0.2964336635 1.9210143172 0 -3.043056033 -0.0587766294 -0.4169288861 0 3.8305796732 -0.2892548853 1.5976305418 0 3.0489488318 2.4616810251 -3.3164716513 0 2.843815328 -2.087169738 0.7381073464 0 -1.1058405184 -1.1691353869 -1.5488497955 0 -2.8857286217 0.7284742688 1.8669819587 0 -3.6110466534 0.5501043751 0.6943252731 0 4.7148559383 -1.3157778297 1.4695926117 0 1.675158493 1.6724408711 2.2237986983 0 0.4401939997 1.8106501274 0.9616579598 0 1.1692191345 2.2770458787 -1.2644886694 0 2.1395833961 0.7905526064 -1.3122305278 0 3.2574298681 3.6287420494 -1.5010489876 0 4.2173147794 2.1500432403 -1.5182589277 0 -0.9948590944 0.4201723423 2.8331795728 0 -3.6200268825 -0.1917527676 -1.3215717319 0 3.9446599298 0.7151222861 1.9632412112 0 3.0613571661 1.415880953 -3.6402270904 0 2.0921662543 2.8957920547 -3.6247449446 0 3.8420994801 2.9867989486 -3.8556022857 0 2.0596691848 -2.6977266107 0.3217059015 0 -3.3401025827 1.1995180045 2.7296635829 0 5.7618506947 -1.3239164622 1.7304127597