Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triflumizole_E CONF147 octanol EM64L-G16RevC.01 19-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-2951048/Gau-27926.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951048/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF147/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 CONF147 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 1.7313 1.3359 1.3418 1.3394 1.3844 1.419 1.4025 1.3797 1.3688 1.2561 1.3832 1.2957 1.3738 1.5145 1.0954 1.0968 1.5137 1.0969 1.0973 1.4014 1.3945 1.5206 1.0933 1.0938 1.3884 1.4965 1.3813 1.0819 1.3821 1.0809 1.3548 1.0754 1.0903 1.091 1.0899 1.078 1.3844 1.0817 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 38 115.7878 125.7516 127.7346 106.503 128.7073 105.7011 116.3445 114.2645 129.3576 114.0084 108.7625 111.5859 107.4436 108.3622 106.3207 109.3642 109.94 110.7067 109.3824 110.3383 107.0766 122.0553 118.852 118.4147 114.4279 107.0187 109.0159 109.5674 110.2621 106.1819 120.3875 119.8453 119.7522 121.226 119.1495 119.6214 119.8254 120.7292 119.4451 105.3998 122.3433 132.2568 111.2906 110.7225 112.0562 107.4184 107.6392 107.5029 111.7486 123.078 125.1731 106.4808 106.7401 112.3755 106.4845 112.4462 111.8917 119.4408 119.7668 120.7923 119.5245 119.8285 120.6468 110.6473 121.7104 127.6422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98.7656 -141.3748 -24.402 155.3018 35.1889 -82.9158 -0.3394 -178.4344 178.3019 0.2069 178.9968 -0.9678 0.1174 -179.8472 -178.9414 0.8437 -0.0914 179.6938 -178.9191 -1.1653 89.0633 -100.5268 0.025 -179.7548 0.0535 -179.9182 -174.8957 64.5047 -49.993 7.3123 -113.2873 132.215 62.9024 -175.5157 -61.0743 -176.6435 -55.0616 59.3798 -59.1017 62.4802 176.9216 173.1308 -5.4569 2.6806 -175.9071 -173.3443 6.0112 -2.5824 176.773 61.2641 -179.3345 -59.3192 -58.9085 60.4929 -179.4918 -175.4275 -56.026 63.9892 -1.0277 179.1857 177.5613 -2.2253 177.6734 -62.1937 57.5998 -0.9234 119.2095 -120.9969 0.8073 -179.3359 -178.5451 1.3117 179.3256 -0.8087 -0.885 178.9807 -0.1075 179.8621 179.8521 -0.1783 -179.2097 0.925 0.935 -178.9303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2212.0851773718 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= 1.06D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.01D-07 NBFU= 602 Berny optimization. local minimum Step number 19 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00403 0.00472 0.00568 0.00767 0.00959 0.01657 0.01715 0.01912 0.01985 0.02231 0.02264 0.02283 0.02294 0.02302 0.02312 0.02322 0.02390 0.02441 0.02488 0.02529 0.02653 0.03468 0.03554 0.04820 0.04931 0.05542 0.05570 0.05630 0.05686 0.05745 0.07634 0.08669 0.10370 0.10910 0.11207 0.12348 0.12429 0.12641 0.13861 0.14211 0.15530 0.15982 0.15997 0.16003 0.16005 0.16006 0.16031 0.16035 0.16106 0.19515 0.21983 0.22134 0.22423 0.23205 0.23357 0.23751 0.24263 0.24610 0.24910 0.24965 0.25006 0.25067 0.25124 0.26418 0.26710 0.30276 0.30580 0.30784 0.31323 0.33181 0.33268 0.34014 0.34203 0.34243 0.34382 0.34492 0.34721 0.34724 0.34854 0.35014 0.35783 0.35798 0.35853 0.36155 0.36211 0.36566 0.38187 0.39373 0.43301 0.44343 0.45214 0.45984 0.46647 0.47142 0.47588 0.48162 0.48685 0.49527 0.51177 0.53199 0.54783 0.56821 0.57649 0.58954 0.67201 0.79554 1.24718 -2.01499566e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33328 2.55480 2.57028 2.57158 2.65036 2.72155 2.67860 2.63301 2.61189 2.38901 2.63601 2.47099 2.62389 2.88062 2.06846 2.07056 2.87165 2.07242 2.07304 2.66299 2.64869 2.89010 2.07151 2.07080 2.63541 2.83750 2.62208 2.04661 2.61982 2.04296 2.57064 2.03239 2.06521 2.06745 2.06462 2.03614 2.62741 2.04624 2.03924 2.01699 2.19081 2.23641 1.85584 2.23842 1.84518 2.03180 1.99010 2.26037 2.00260 1.88313 1.93643 1.86389 1.89709 1.87528 1.89748 1.90462 1.91262 1.92079 1.94028 1.88780 2.13431 2.07398 2.06354 1.99110 1.87252 1.88938 1.91834 1.92329 1.86431 2.10625 2.09624 2.08054 2.11605 2.07374 2.09339 2.08447 2.09776 2.10095 1.84454 2.12206 2.31658 1.93842 1.93310 1.94338 1.88244 1.88091 1.88317 1.94891 2.14567 2.18860 1.85442 1.85601 1.96789 1.84711 1.97099 1.95813 2.08214 2.09657 2.10447 2.08273 2.08767 2.11279 1.93031 2.12090 2.23198 1.69227 -2.51595 -0.46608 2.74145 0.64625 -1.41790 0.04643 -3.05368 -3.11484 0.06824 3.12790 -0.00865 0.00243 -3.13412 -3.12730 0.01253 -0.00240 3.13744 -3.10655 -0.01407 1.50800 -1.79788 0.00131 -3.13847 0.00032 3.14041 -3.07132 1.12615 -0.89215 0.11844 -1.96728 2.29761 1.10908 -3.04495 -1.03882 -3.08897 -0.95981 1.04631 -0.99779 1.13137 3.13750 3.02757 -0.09514 0.04934 -3.07337 -3.03075 0.10934 -0.04675 3.09335 1.08161 -3.11022 -1.01466 -1.02215 1.06920 -3.11843 -3.07222 -0.98086 1.11469 -0.01982 3.12189 3.10306 -0.03842 -3.14044 -1.03808 1.04766 0.01976 2.12212 -2.07533 0.01443 -3.12365 -3.12564 0.01945 3.12612 -0.01390 -0.01559 3.12758 -0.00175 3.14146 3.13400 -0.00598 -3.12332 0.01669 0.01475 -3.12842 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00003 0.00005 0.00005 0.00005 0.00004 0.00001 -0.00001 -0.00004 0.00009 0.00012 0.00008 0.00014 0.00017 0.00013 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00019 -0.00004 -0.00008 0.00006 -0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00003 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00006 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00049 0.00054 0.00051 0.00001 -0.00005 -0.00003 0.00010 0.00011 0.00020 0.00021 0.00017 0.00012 0.00008 0.00003 -0.00011 -0.00013 -0.00002 -0.00005 0.00001 0.00000 0.00027 0.00025 -0.00005 -0.00002 0.00010 0.00002 -0.00030 -0.00036 -0.00031 -0.00029 -0.00035 -0.00030 0.00021 0.00021 0.00022 0.00025 0.00024 0.00025 0.00026 0.00026 0.00027 -0.00006 -0.00008 -0.00004 -0.00005 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00003 0.00001 0.00005 0.00003 0.00015 0.00015 0.00013 0.00014 0.00014 0.00011 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00000 0.00002 0.00002 -0.00011 -0.00002 -0.00005 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 3.33330 2.55477 2.57030 2.57155 2.65035 2.72159 2.67856 2.63302 2.61189 2.38904 2.63607 2.47098 2.62390 2.88063 2.06847 2.07056 2.87164 2.07242 2.07304 2.66297 2.64869 2.89011 2.07150 2.07080 2.63542 2.83751 2.62209 2.04661 2.61982 2.04296 2.57064 2.03240 2.06522 2.06745 2.06462 2.03614 2.62741 2.04624 2.03923 2.01700 2.19081 2.23641 1.85584 2.23836 1.84518 2.03177 1.99012 2.26039 2.00261 1.88317 1.93642 1.86390 1.89707 1.87524 1.89747 1.90463 1.91260 1.92084 1.94026 1.88779 2.13431 2.07397 2.06355 1.99107 1.87254 1.88939 1.91834 1.92330 1.86431 2.10624 2.09625 2.08054 2.11605 2.07374 2.09339 2.08448 2.09775 2.10095 1.84454 2.12206 2.31658 1.93841 1.93312 1.94338 1.88243 1.88090 1.88317 1.94891 2.14568 2.18859 1.85443 1.85604 1.96789 1.84711 1.97097 1.95812 2.08213 2.09657 2.10448 2.08272 2.08767 2.11279 1.93031 2.12090 2.23198 1.69276 -2.51541 -0.46557 2.74147 0.64620 -1.41793 0.04653 -3.05357 -3.11464 0.06845 3.12806 -0.00854 0.00251 -3.13409 -3.12741 0.01240 -0.00242 3.13739 -3.10654 -0.01407 1.50828 -1.79763 0.00126 -3.13850 0.00042 3.14043 -3.07161 1.12579 -0.89246 0.11815 -1.96763 2.29730 1.10928 -3.04474 -1.03860 -3.08873 -0.95957 1.04657 -0.99753 1.13163 3.13777 3.02751 -0.09521 0.04930 -3.07342 -3.03071 0.10937 -0.04673 3.09335 1.08161 -3.11022 -1.01466 -1.02217 1.06919 -3.11843 -3.07223 -0.98087 1.11469 -0.01978 3.12191 3.10311 -0.03839 -3.14029 -1.03793 1.04779 0.01989 2.12226 -2.07521 0.01445 -3.12364 -3.12562 0.01948 3.12612 -0.01390 -0.01557 3.12760 -0.00186 3.14144 3.13394 -0.00594 -3.12334 0.01667 0.01473 -3.12844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001325 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.000527e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7639 1.3519 1.3601 1.3608 1.4025 1.4402 1.4175 1.3933 1.3822 1.2642 1.3949 1.3076 1.3885 1.5244 1.0946 1.0957 1.5196 1.0967 1.097 1.4092 1.4016 1.5294 1.0962 1.0958 1.3946 1.5015 1.3875 1.083 1.3863 1.0811 1.3603 1.0755 1.0929 1.094 1.0925 1.0775 1.3904 1.0828 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.5651 125.5241 128.1367 106.3318 128.2518 105.721 116.4136 114.0244 129.5097 114.7404 107.8954 110.9492 106.7928 108.6952 107.4455 108.7178 109.1264 109.5852 110.0533 111.1701 108.1629 122.287 118.8306 118.2319 114.0818 107.2872 108.2534 109.9126 110.1964 106.8172 120.6795 120.1058 119.2061 121.241 118.8164 119.9425 119.4316 120.1928 120.3756 105.6841 121.5849 132.7301 111.0632 110.7585 111.3474 107.8557 107.7682 107.8977 111.6644 122.9379 125.3976 106.2503 106.3416 112.752 105.8318 112.9294 112.1924 119.298 120.1247 120.577 119.3317 119.6145 121.0538 110.5985 121.5185 127.8829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.9601 -144.1534 -26.7042 157.0738 37.0275 -81.2396 2.6602 -174.963 -178.4672 3.9096 179.2152 -0.4958 0.1393 -179.5718 -179.1811 0.7181 -0.1373 179.762 -177.9923 -0.8064 86.4023 -103.0112 0.0749 -179.8213 0.0181 179.9324 -175.9734 64.5237 -51.1162 6.7859 -112.7169 131.6431 63.5454 -174.4625 -59.52 -176.9852 -54.9931 59.9494 -57.1691 64.8229 179.7654 173.4671 -5.4508 2.8268 -176.0911 -173.6492 6.2649 -2.6785 177.2356 61.9719 -178.2024 -58.136 -58.5649 61.2608 -178.6727 -176.025 -56.1993 63.8672 -1.1353 178.8713 177.7922 -2.2011 -179.9342 -59.4777 60.0265 1.1319 121.5884 -118.9074 0.8269 -178.9722 -179.0862 1.1147 179.1136 -0.7961 -0.8931 179.1972 -0.1 179.9925 179.5649 -0.3426 -178.953 0.9565 0.8452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0451414884 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.144574 0.000000 6.048184 2.145205 0.000000 6.042168 2.146908 2.148046 0.000000 5.950140 4.715558 3.071726 4.547701 0.000000 8.111752 5.679319 3.952728 4.064240 3.674143 0.000000 5.893249 4.204582 3.023320 2.861834 2.892686 2.260093 0.000000 10.317048 7.502586 5.706792 5.787966 5.527831 2.206062 4.446538 0.000000 6.815902 4.753910 3.052825 3.487992 2.432363 1.402462 1.256054 3.560429 0.000000 6.991595 5.037360 3.080176 4.335937 1.384423 2.450760 2.506782 4.159882 1.514470 0.000000 5.969680 5.876314 4.436103 5.739858 1.418990 4.468039 3.667668 6.234313 3.307368 2.374744 0.000000 4.515988 3.647917 2.988749 2.942277 2.804292 3.603283 1.383223 5.805472 2.379899 3.082900 3.432070 0.000000 5.681813 6.203557 5.053167 6.557342 2.393582 5.894342 4.898003 7.659538 4.667621 3.632400 1.513708 4.342217 0.000000 3.988763 2.355029 2.360753 2.351189 3.277979 4.486464 2.436137 6.627320 3.288725 3.751847 4.136669 1.401381 4.696428 0.000000 3.983625 4.753994 4.307862 4.228020 3.384532 4.477833 2.391567 6.633955 3.311308 3.886164 3.440505 1.394519 4.224278 2.401751 0.000000 2.695594 2.694290 3.424629 3.427716 4.102855 5.830259 3.694627 7.994368 4.580601 4.879143 4.696022 2.420767 4.877559 1.388440 2.768028 0.000000 8.578435 6.120513 4.720590 4.184241 4.897000 1.379718 2.766002 2.243982 2.476218 3.776930 5.646926 4.128123 7.083512 5.001103 4.931527 6.326418 0.000000 4.334080 5.482254 4.855169 6.201048 2.974611 6.478416 5.011277 8.451177 5.118059 4.353061 2.550907 4.082547 1.520560 4.084046 3.896144 3.865761 7.541711 0.000000 9.303406 6.644607 4.722384 5.140077 4.253926 1.368764 3.563831 1.295718 2.487986 2.878016 4.989358 4.845583 6.388200 5.662423 5.695655 7.005655 2.202285 7.194526 0.000000 5.186105 1.335886 1.341757 1.339368 3.722187 4.386665 2.885391 6.301098 3.438435 3.876787 4.912453 2.508134 5.506528 1.496500 3.776195 2.495896 4.866519 5.023565 5.418147 0.000000 2.701592 4.934257 4.972490 4.909046 4.189900 5.820144 3.663844 7.995395 4.594760 4.982295 4.097966 2.418681 4.429041 2.778476 1.381337 2.403685 6.267301 3.674110 7.028813 4.274061 0.000000 1.731325 4.075453 4.605384 4.579962 4.486631 6.383124 4.162165 8.587765 5.101653 5.390106 4.668004 2.784838 4.740469 2.397276 2.388449 1.382134 6.859445 3.645088 7.589116 3.765974 1.384431 0.000000 9.919355 7.216014 5.699234 5.277026 5.844758 2.175278 4.064153 1.373826 3.538682 4.575447 6.570745 5.442202 8.030743 6.282671 6.236074 7.631779 1.354789 8.638345 2.128317 6.008228 7.588698 8.195748 0.000000 7.554822 4.859573 2.738358 4.260107 2.022855 2.725596 3.131109 4.103793 2.118486 1.095356 3.212512 3.741207 4.230509 4.098462 4.748494 5.260743 4.033667 4.888526 2.864228 3.823747 5.780726 5.986761 4.665372 0.000000 7.773041 6.134017 4.158712 5.343724 2.058378 2.634920 3.231498 3.932642 2.131482 1.096823 2.466680 3.914645 3.803235 4.755011 4.482262 5.838488 3.977017 4.827043 2.674264 4.961466 5.616983 6.198038 4.555949 1.754438 0.000000 7.037357 6.759187 5.112166 6.446717 2.068412 4.469062 4.197660 5.932303 3.569331 2.500774 1.096889 4.257958 2.143953 5.079510 4.278593 5.749117 5.701414 3.482855 4.719530 5.732778 5.055888 5.727783 6.442326 3.299279 2.100123 0.000000 5.508823 6.007742 4.777334 5.700822 2.078147 4.459172 3.364755 6.337915 3.293675 2.845405 1.097297 3.021213 2.156378 3.959002 2.657081 4.449393 5.457301 2.807575 5.178579 4.983017 3.346133 4.180712 6.477859 3.845781 2.948355 1.764683 0.000000 6.104356 7.224307 6.106716 7.514374 3.314380 6.567074 5.631960 8.252150 5.408620 4.424744 2.110802 5.089806 1.093340 5.580081 4.720173 5.676484 7.726322 2.149670 7.014430 6.504933 4.837848 5.315998 8.639008 5.112484 4.387306 2.398884 2.462558 0.000000 6.452665 6.404670 5.123525 6.882267 2.645890 6.184725 5.452758 7.786308 5.039551 3.772814 2.136964 5.022233 1.093787 5.231984 5.127242 5.480075 7.464059 2.158803 6.496795 5.793338 5.383848 5.542132 8.308515 4.119541 3.901502 2.457907 3.053192 1.748805 0.000000 4.836001 5.723467 5.046283 4.937020 3.700704 4.336459 2.605101 6.359520 3.357861 4.002448 3.495435 2.141283 4.466578 3.381905 1.081936 3.849635 4.722706 4.433658 5.494687 4.643909 2.134492 3.368625 5.954233 4.988174 4.355716 4.117401 2.530565 4.780239 5.413740 0.000000 2.823876 2.346669 3.654143 3.688922 4.817691 6.614385 4.581148 8.721360 5.401567 5.613697 5.503978 3.404573 5.509189 2.151667 3.848756 1.080855 7.103279 4.364831 7.742090 2.709117 3.377341 2.132439 8.375238 5.832717 6.624005 6.564219 5.384007 6.350419 5.980584 4.930261 0.000000 8.035471 5.829337 4.769180 3.804927 5.171359 2.155835 2.564548 3.301275 2.783997 4.259105 5.894532 3.780696 7.281868 4.630821 4.507102 5.876173 1.075382 7.551692 3.228955 4.612248 5.775021 6.356434 2.225155 4.616235 4.611213 6.109136 5.550352 7.924376 7.776155 4.338881 6.659156 0.000000 3.614010 5.638227 5.210968 6.213529 3.400490 6.559551 4.870145 8.619264 5.190974 4.701348 2.837120 3.803889 2.169069 3.938364 3.280800 3.561690 7.489272 1.090320 7.415324 5.128732 2.827038 2.980439 8.659572 5.393394 5.169260 3.810755 2.653875 2.494564 3.071046 3.787848 4.195068 7.371038 0.000000 4.603696 6.124552 5.666418 7.087971 3.948449 7.529000 6.084353 9.463454 6.176610 5.328176 3.488120 5.117384 2.162465 4.976289 4.895482 4.565284 8.615260 1.090961 8.192320 5.847498 4.484871 4.295511 9.696583 5.771997 5.762285 4.294013 3.803694 2.496488 2.479286 5.442047 4.879971 8.632232 1.758164 0.000000 4.116109 4.453706 3.934655 5.344727 2.702791 6.119340 4.586044 8.126930 4.742305 4.046607 2.833973 3.626172 2.178240 3.328433 3.768774 3.141767 7.155350 1.089928 6.881759 4.098388 3.612344 3.284470 8.273051 4.418361 4.732445 3.840780 3.176930 3.071596 2.548334 4.500459 3.520295 7.141767 1.759814 1.758799 0.000000 9.472588 6.854335 4.788081 5.627776 3.956022 2.155531 4.046852 2.109570 2.822995 2.609627 4.642539 5.176984 5.944547 5.928462 6.006065 7.219204 3.236349 6.893128 1.078024 5.683561 7.279881 7.801826 3.177064 2.443786 2.186806 4.231610 5.033502 6.554892 5.903587 5.841547 7.922515 4.218731 7.246743 7.824399 6.627202 0.000000 2.857394 5.988091 6.030675 5.955490 4.940764 6.583213 4.524731 8.706213 5.409411 5.760607 4.569657 3.393995 4.787201 3.860068 2.135800 3.386805 6.993709 4.064396 7.763375 5.355430 1.081652 2.149375 8.288659 6.638655 6.261396 5.447747 3.694267 4.964965 5.820851 2.453204 4.272378 6.485028 3.050770 4.752938 4.250770 8.005302 0.000000 10.711909 7.974452 6.599424 5.943255 6.904310 3.230291 4.951592 2.146726 4.559670 5.649697 7.612495 6.304832 9.081215 7.122434 7.055178 8.450683 2.187147 9.660908 3.152367 6.814533 8.388915 9.005879 1.078572 5.723720 5.620673 7.480127 7.464164 9.670962 9.380830 6.737795 9.176625 2.737268 9.637104 10.726950 9.287740 4.160924 9.058393 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3751429 0.1606811 0.1396911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176811 0.000000 6.119481 2.169523 0.000000 6.078714 2.171371 2.170647 0.000000 5.981960 4.632519 2.996934 4.563931 0.000000 8.182517 5.704739 3.907753 4.131913 3.717022 0.000000 5.948092 4.250074 3.018778 2.934556 2.933820 2.280721 0.000000 10.407975 7.559995 5.692432 5.884712 5.588656 2.225878 4.485917 0.000000 6.867167 4.757388 3.002827 3.540643 2.465803 1.417453 1.264208 3.596926 0.000000 7.032074 4.980477 2.993072 4.357189 1.402511 2.468237 2.524672 4.200352 1.524357 0.000000 5.978291 5.804710 4.382814 5.766719 1.440180 4.514535 3.692357 6.299372 3.335636 2.405088 0.000000 4.558591 3.679676 3.000405 2.991723 2.834679 3.633141 1.394917 5.855236 2.393241 3.098727 3.442053 0.000000 5.659911 6.097893 5.008064 6.561621 2.405819 5.943623 4.923145 7.732068 4.698467 3.666437 1.519613 4.348157 0.000000 4.024118 2.377504 2.386614 2.376985 3.259147 4.510067 2.455936 6.677083 3.292920 3.737569 4.110561 1.409193 4.657602 0.000000 4.021937 4.787963 4.330744 4.277010 3.453934 4.525183 2.407486 6.695037 3.344360 3.935199 3.485825 1.401628 4.263389 2.412272 0.000000 2.725640 2.705159 3.464553 3.438169 4.087155 5.863326 3.721938 8.051593 4.594696 4.873814 4.668417 2.436437 4.826863 1.394601 2.784668 0.000000 8.661321 6.154613 4.673248 4.235254 4.952726 1.393329 2.789917 2.259968 2.499128 3.805136 5.716844 4.163920 7.150943 5.028128 4.989486 6.365601 0.000000 4.288031 5.361330 4.822747 6.174688 2.983875 6.512747 5.020223 8.511042 5.135007 4.377490 2.558286 4.070542 1.529374 4.025794 3.913547 3.788771 7.585275 0.000000 9.384232 6.689800 4.704592 5.236883 4.303554 1.382151 3.598972 1.307592 2.517777 2.908864 5.036314 4.889275 6.444742 5.705542 5.749704 7.055102 2.221434 7.243874 0.000000 5.218405 1.351940 1.360134 1.360822 3.670628 4.402950 2.912314 6.350225 3.435390 3.836104 4.870357 2.522531 5.448048 1.501539 3.794190 2.498623 4.881610 4.949734 5.460699 0.000000 2.732817 4.962818 5.007703 4.946039 4.244433 5.870170 3.686246 8.061080 4.628049 5.025113 4.128949 2.430468 4.450536 2.788994 1.387547 2.417374 6.329398 3.675228 7.086184 4.289698 0.000000 1.763898 4.091131 4.643441 4.597057 4.499878 6.422124 4.184358 8.646888 5.122146 5.404834 4.660824 2.794957 4.714528 2.401451 2.397192 1.386350 6.908423 3.594689 7.639718 3.771751 1.390368 0.000000 10.007744 7.264799 5.667187 5.346483 5.907211 2.194678 4.095273 1.388505 3.570447 4.613542 6.646188 5.484784 8.107278 6.321050 6.295671 7.680204 1.360322 8.692643 2.149797 6.040448 7.653373 8.250510 0.000000 7.578527 4.767396 2.622647 4.243244 2.026968 2.729889 3.135970 4.146541 2.117993 1.094583 3.246221 3.742801 4.270261 4.065808 4.782937 5.235869 4.032342 4.912256 2.907611 3.755459 5.809250 5.985186 4.684915 0.000000 7.808087 6.075816 4.069142 5.375386 2.065540 2.661167 3.248925 3.979580 2.143580 1.095692 2.489095 3.928399 3.831658 4.739712 4.530772 5.829728 4.027593 4.848119 2.699698 4.923295 5.658419 6.209200 4.614424 1.765719 0.000000 7.047055 6.683332 5.042194 6.475207 2.076494 4.510578 4.216292 5.992645 3.590991 2.522691 1.096679 4.264682 2.157501 5.052620 4.321135 5.722206 5.773168 3.497515 4.756070 5.687649 5.086686 5.721699 6.519949 3.332981 2.119636 0.000000 5.512196 5.928750 4.699910 5.700615 2.082482 4.474651 3.346538 6.373827 3.283863 2.844972 1.097008 2.990505 2.171798 3.903516 2.671979 4.402503 5.502534 2.810336 5.193811 4.917563 3.357847 4.156570 6.527241 3.844433 2.954126 1.776561 0.000000 6.081763 7.129703 6.066168 7.531624 3.335080 6.625856 5.663404 8.331675 5.446768 4.465285 2.121530 5.102341 1.096196 5.550243 4.765339 5.633925 7.811157 2.163935 7.073489 6.456534 4.864862 5.295678 8.730851 5.159135 4.424496 2.419568 2.501093 0.000000 6.420429 6.258976 5.051055 6.858858 2.628528 6.218966 5.465874 7.848618 5.056390 3.789519 2.133824 5.016562 1.095819 5.175389 5.158864 5.411901 7.512179 2.167253 6.544126 5.707533 5.399188 5.506287 8.369429 4.146107 3.915633 2.466413 3.059705 1.759984 0.000000 4.877114 5.758540 5.058690 4.992111 3.790878 4.386959 2.613283 6.419233 3.394993 4.066905 3.568207 2.144958 4.534732 3.391873 1.083018 3.867511 4.788567 4.476846 5.546236 4.661904 2.144374 3.380931 6.018030 5.038266 4.425767 4.189686 2.584102 4.858242 5.475751 0.000000 2.861850 2.335939 3.687675 3.674572 4.773175 6.632865 4.602045 8.765304 5.401782 5.585123 5.455264 3.415818 5.432435 2.151773 3.865741 1.081088 7.127108 4.265192 7.778165 2.697672 3.396173 2.146269 8.409313 5.780551 6.591445 6.514494 5.323887 6.282629 5.879173 4.948547 0.000000 8.110370 5.844710 4.699798 3.816739 5.213582 2.160508 2.571318 3.319059 2.790373 4.272072 5.957789 3.801893 7.337771 4.637934 4.559643 5.899527 1.075497 7.578259 3.244903 4.600474 5.832274 6.395803 2.234418 4.588184 4.653673 6.177741 5.595164 8.003911 7.808004 4.406829 6.666309 0.000000 3.580652 5.560541 5.199477 6.207929 3.424268 6.597161 4.881108 8.678101 5.210718 4.729907 2.845688 3.796500 2.175944 3.897807 3.295711 3.506327 7.540485 1.092865 7.462584 5.080963 2.828393 2.939281 8.717876 5.418858 5.193102 3.823585 2.658780 2.505048 3.079379 3.824751 4.128843 7.411243 0.000000 4.532090 5.972669 5.625925 7.041472 3.951223 7.563190 6.092719 9.524976 6.193263 5.351151 3.499414 5.103846 2.173014 4.909666 4.913776 4.473445 8.657352 1.094045 8.243308 5.757507 4.484863 4.236003 9.750748 5.792513 5.785398 4.316037 3.819605 2.518177 2.490539 5.490160 4.756009 8.655585 1.767627 0.000000 4.084949 4.312130 3.891430 5.285647 2.682269 6.119743 4.566903 8.155478 4.728125 4.040330 2.820933 3.589360 2.179255 3.246243 3.763157 3.049181 7.156341 1.092549 6.904755 4.000008 3.601017 3.229389 8.287146 4.411460 4.722622 3.832803 3.144945 3.080058 2.546798 4.514074 3.408741 7.119757 1.765435 1.767844 0.000000 9.547770 6.899458 4.786866 5.733487 4.002101 2.165825 4.081165 2.122021 2.851160 2.643560 4.675599 5.219309 5.995156 5.973876 6.054010 7.268786 3.254618 6.945209 1.077481 5.732941 7.330855 7.848921 3.198788 2.524256 2.193126 4.246177 5.031704 6.599253 5.952557 5.882826 7.960263 4.232566 7.290654 7.880176 6.662431 0.000000 2.876436 6.015720 6.066756 5.995533 5.010918 6.643530 4.551188 8.780483 5.452156 5.818118 4.619227 3.409149 4.828659 3.871806 2.146141 3.398523 7.069678 4.085591 7.827885 5.372354 1.082823 2.153447 8.365658 6.682246 6.320694 5.499553 3.736014 5.014183 5.858321 2.471634 4.290335 6.560659 3.071088 4.775540 4.258805 8.060289 0.000000 10.803912 8.026659 6.565940 6.006077 6.967634 3.250865 4.983204 2.158482 4.591949 5.687906 7.693014 6.348371 9.161429 7.161365 7.117075 8.500452 2.194938 9.715843 3.173046 6.846406 8.456829 9.063341 1.079117 5.738942 5.683161 7.565378 7.521776 9.769960 9.443718 6.805574 9.211967 2.753423 9.698024 10.781240 9.299194 4.182227 9.140315 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767316 0.1576794 0.1385610 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= 617 617 617 617 617 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 2209.3716863960 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 -0.0464001094 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.3863519871 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 -0.0413753668 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 2197.3338229565 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 -0.0448366853 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 2195.8957412493 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 -0.0457269139 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 2188.2664495014 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 -0.0435022301 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2190.0033299107 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 -0.0433541340 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 2195.7134622708 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 -0.0445260830 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 2198.0994529949 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 -0.0451937444 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.2738696382 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 -0.0455597992 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.2692535606 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 -0.0454652174 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.4191558201 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 -0.0454918610 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.2817877820 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 -0.0454811214 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.2191665978 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 -0.0454732795 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.2707954904 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 -0.0454737380 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.3436970699 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 -0.0454761930 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.4061505264 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 -0.0454790314 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.4267052160 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 -0.0454805149 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.4137104124 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 -0.0454794624 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= 1.15D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.63D-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= 617 617 617 617 617 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69342896141 -1579.88748184874 -0.194052887324 -1580.17077128264 -0.283289433903 -1580.19802630047 -0.027255017835 -1580.21007401208 -0.012047711601 -1580.21057639602 -0.000502383949 -1580.21064795016 -0.000071554131 -1580.21065509661 -0.000007146451 -1580.21065544750 -0.000000350891 -1580.21065552648 -0.000000078982 -1580.21065553146 -0.000000004982 -1580.21065553204 -0.000000000573 -1580.21065553223 -0.000000000200 -1580.21065553206 0.000000000179 -1580.21065553221 -0.000000000153 -1580.21065553 15 1.575520879007e+03 -8.140752070943e+03 2.772983031312e+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. 5.72250643e-01 2.00014482e+00 -6.84547343e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013198399 0.006770979 0.000111402 -0.012191291 -0.003228698 -0.009465463 0.013151286 0.003491124 -0.009746352 0.004245576 -0.015404329 0.006337461 -0.007873769 0.000675627 -0.007327102 -0.002062134 0.002335243 -0.000847283 -0.002966120 -0.004629015 0.005484816 0.014429071 -0.006060615 -0.001498538 0.001825426 0.002648315 -0.003342160 0.009079869 -0.004921958 -0.000969120 0.002600501 0.009817980 0.006093165 -0.000328272 0.001154052 0.000709697 0.000898557 0.002988079 -0.001051378 -0.001607589 0.000446930 0.000289672 0.001691296 0.001997162 0.004534224 -0.004176575 -0.000872224 -0.003882431 -0.005715472 -0.006070983 0.007179079 -0.003791562 -0.000071181 -0.000081656 0.003946425 0.011511870 -0.010874666 -0.004463955 0.010786913 0.007769078 0.000534770 0.003005561 0.004415354 0.006631436 -0.003291476 -0.000347907 0.000795813 -0.010127285 0.007946060 -0.001439826 -0.000643664 -0.000333935 -0.000912223 0.001077480 0.000208815 0.000847804 -0.001017171 -0.000847545 -0.000851941 -0.001951719 0.000292024 0.000409836 0.001806815 0.001213022 0.000756388 -0.001196934 -0.001478937 0.001062442 -0.000094595 0.000141440 0.000633405 -0.001096456 -0.000995049 -0.000336726 0.000594243 -0.000456236 -0.000409185 -0.000357029 0.001970262 -0.000858500 0.001710805 -0.001288677 0.000342023 -0.002055444 -0.000740994 -0.000232533 -0.000079706 0.000158749 -0.000719417 0.000848590 0.000412067 0.000253562 -0.000497288 0.000309040 0.015404329 0.004879409 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21434475526 -1580.21434591098 -0.000001155720 -1580.21434592035 -0.000000009374 -1580.21434592447 -0.000000004119 -1580.21434592472 -0.000000000249 -1580.21434592557 -0.000000000847 -1580.21434592512 0.000000000450 -1580.21434592511 0.000000000005 -1580.21434592511 0.000000000000 -1580.21434593 9 1.574863493726e+03 -8.116956922623e+03 2.761513184046e+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) PT141223.700S Sun Dec 19 07:51:36 2021 6.09342188e-01 2.00796412e+00 -7.53347123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2143459 3.132E-9 7.621E-6 -12.013538,4.5150383,7.4984997,12.6944646,-2.1645566,-0.5045274 C01 [X(C15H15Cl1F3N3O1)] 0.4644077 2.0651802 0.7000757 0.000001103 -0.000010925 0.000007529 0.000011261 0.000005418 0.000008110 0.000002805 0.000000554 -0.000002122 0.000004085 0.000008558 -0.000002957 0.000002521 -0.000010559 -0.000001513 -0.000010919 0.000007037 -0.000006963 0.000006397 -0.000025856 0.000006455 0.000001305 0.000004796 -0.000016968 0.000017355 0.000011199 -0.000007005 -0.000016670 0.000011400 -0.000001306 -0.000000565 0.000012980 0.000001238 -0.000020159 0.000009543 -0.000009654 -0.000006505 -0.000003197 0.000009168 0.000011062 0.000000838 0.000011832 0.000005244 -0.000005313 0.000000017 0.000000347 -0.000007346 0.000008327 0.000005071 -0.000004461 -0.000010903 -0.000002339 -0.000000812 0.000005977 0.000009449 0.000006596 -0.000005432 -0.000013543 -0.000014455 -0.000017277 0.000000341 -0.000005962 0.000004651 -0.000001351 -0.000007365 0.000000884 0.000006397 0.000010762 -0.000002689 0.000005137 0.000004438 -0.000003225 0.000000817 0.000005649 -0.000000615 -0.000003730 0.000004613 0.000004724 -0.000001947 -0.000001741 0.000002531 -0.000005824 0.000000586 0.000005102 -0.000006904 0.000004988 0.000005281 0.000001384 -0.000005171 0.000001345 -0.000000657 -0.000003667 0.000002203 0.000006753 -0.000002269 -0.000007383 -0.000005280 -0.000001967 0.000008895 -0.000007778 -0.000000636 0.000008485 -0.000004375 0.000000736 0.000005363 0.000001345 0.000006255 -0.000006164 0.000000549 -0.000008287 0.000005509 0.000007818 0.000003042 -0.000011453 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-BELVIS23 PAULAPLA Optimization triflumizole_E CONF147 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 CONF147 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/CONF147/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 1.7639 1.3519 1.3601 1.3608 1.4025 1.4402 1.4175 1.3933 1.3822 1.2642 1.3949 1.3076 1.3885 1.5244 1.0946 1.0957 1.5196 1.0967 1.097 1.4092 1.4016 1.5294 1.0962 1.0958 1.3946 1.5015 1.3875 1.083 1.3863 1.0811 1.3603 1.0755 1.0929 1.094 1.0925 1.0775 1.3904 1.0828 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.5651 125.5241 128.1367 106.3318 128.2518 105.721 116.4136 114.0244 129.5097 114.7404 107.8954 110.9492 106.7928 108.6952 107.4455 108.7178 109.1264 109.5852 110.0533 111.1701 108.1629 122.287 118.8306 118.2319 114.0818 107.2872 108.2534 109.9126 110.1964 106.8172 120.6795 120.1058 119.2061 121.241 118.8164 119.9425 119.4316 120.1928 120.3756 105.6841 121.5849 132.7301 111.0632 110.7585 111.3474 107.8557 107.7682 107.8977 111.6644 122.9379 125.3976 106.2503 106.3416 112.752 105.8318 112.9294 112.1924 119.298 120.1247 120.577 119.3317 119.6145 121.0538 110.5985 121.5185 127.8829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 96.9601 -144.1534 -26.7042 157.0738 37.0275 -81.2396 2.6602 -174.963 -178.4672 3.9096 179.2152 -0.4958 0.1393 -179.5718 -179.1811 0.7181 -0.1373 179.762 -177.9923 -0.8064 86.4023 -103.0112 0.0749 -179.8213 0.0181 179.9324 -175.9734 64.5237 -51.1162 6.7859 -112.7169 131.6431 63.5454 -174.4625 -59.52 -176.9852 -54.9931 59.9494 -57.1691 64.8229 179.7654 173.4671 -5.4508 2.8268 -176.0911 -173.6492 6.2649 -2.6785 177.2356 61.9719 -178.2024 -58.136 -58.5649 61.2608 -178.6727 -176.025 -56.1993 63.8672 -1.1353 178.8713 177.7922 -2.2011 -179.9342 -59.4777 60.0265 1.1319 121.5884 -118.9074 0.8269 -178.9722 -179.0862 1.1147 179.1136 -0.7961 -0.8931 179.1972 -0.1 179.9925 179.5649 -0.3426 -178.953 0.9565 0.8452 -179.2453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00211 0.00244 0.00298 0.00354 0.00446 0.00686 0.00815 0.00988 0.01176 0.01639 0.01779 0.01800 0.01948 0.02054 0.02287 0.02471 0.02614 0.02680 0.02794 0.02864 0.03342 0.03471 0.03798 0.04054 0.04488 0.04531 0.04814 0.05148 0.05829 0.05918 0.06406 0.06929 0.07258 0.09738 0.09754 0.10597 0.10690 0.10911 0.11100 0.11249 0.11859 0.12048 0.12071 0.12158 0.12447 0.13033 0.13360 0.13754 0.14213 0.15518 0.15594 0.15736 0.18044 0.18864 0.19360 0.19938 0.20396 0.20877 0.21108 0.22666 0.22943 0.23424 0.23685 0.23981 0.24058 0.24569 0.24838 0.25150 0.27537 0.29025 0.30224 0.30881 0.30991 0.31426 0.32142 0.32343 0.32489 0.32871 0.33130 0.33264 0.33363 0.33573 0.34255 0.35099 0.35360 0.35883 0.36115 0.36372 0.36681 0.37167 0.37543 0.38434 0.38888 0.39445 0.39796 0.41355 0.42188 0.44271 0.45478 0.45711 0.46628 0.46956 0.49387 0.50591 0.51845 0.57858 0.74311 1.53073 Angle between quadratic step and forces= 75.65 degrees. 1 2 0.00055252 0.00000032 0.00000011 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 3.33328 2.55480 2.57028 2.57158 2.65036 2.72155 2.67860 2.63301 2.61189 2.38901 2.63601 2.47099 2.62389 2.88062 2.06846 2.07056 2.87165 2.07242 2.07304 2.66299 2.64869 2.89010 2.07151 2.07080 2.63541 2.83750 2.62208 2.04661 2.61982 2.04296 2.57064 2.03239 2.06521 2.06745 2.06462 2.03614 2.62741 2.04624 2.03924 2.01699 2.19081 2.23641 1.85584 2.23842 1.84518 2.03180 1.99010 2.26037 2.00260 1.88313 1.93643 1.86389 1.89709 1.87528 1.89748 1.90462 1.91262 1.92079 1.94028 1.88780 2.13431 2.07398 2.06354 1.99110 1.87252 1.88938 1.91834 1.92329 1.86431 2.10625 2.09624 2.08054 2.11605 2.07374 2.09339 2.08447 2.09776 2.10095 1.84454 2.12206 2.31658 1.93842 1.93310 1.94338 1.88244 1.88091 1.88317 1.94891 2.14567 2.18860 1.85442 1.85601 1.96789 1.84711 1.97099 1.95813 2.08214 2.09657 2.10447 2.08273 2.08767 2.11279 1.93031 2.12090 2.23198 1.69227 -2.51595 -0.46608 2.74145 0.64625 -1.41790 0.04643 -3.05368 -3.11484 0.06824 3.12790 -0.00865 0.00243 -3.13412 -3.12730 0.01253 -0.00240 3.13744 -3.10655 -0.01407 1.50800 -1.79788 0.00131 -3.13847 0.00032 3.14041 -3.07132 1.12615 -0.89215 0.11844 -1.96728 2.29761 1.10908 -3.04495 -1.03882 -3.08897 -0.95981 1.04631 -0.99779 1.13137 3.13750 3.02757 -0.09514 0.04934 -3.07337 -3.03075 0.10934 -0.04675 3.09335 1.08161 -3.11022 -1.01466 -1.02215 1.06920 -3.11843 -3.07222 -0.98086 1.11469 -0.01982 3.12189 3.10306 -0.03842 -3.14044 -1.03808 1.04766 0.01976 2.12212 -2.07533 0.01443 -3.12365 -3.12564 0.01945 3.12612 -0.01390 -0.01559 3.12758 -0.00175 3.14146 3.13400 -0.00598 -3.12332 0.01669 0.01475 -3.12842 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 0.00000 0.00000 0.00000 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0.00013 0.00015 -0.00000 0.00005 0.00028 0.00033 0.00025 0.00023 0.00002 0.00001 -0.00022 -0.00025 0.00002 -0.00001 -0.00022 -0.00029 0.00071 0.00063 -0.00005 -0.00002 0.00006 -0.00000 -0.00049 -0.00059 -0.00048 -0.00043 -0.00053 -0.00042 0.00022 0.00023 0.00020 0.00022 0.00024 0.00021 0.00024 0.00025 0.00023 -0.00025 -0.00022 -0.00018 -0.00015 0.00022 0.00016 0.00014 0.00008 0.00010 0.00009 0.00010 0.00008 0.00008 0.00008 0.00010 0.00010 0.00010 0.00009 0.00003 0.00006 -0.00000 0.00055 0.00057 0.00053 0.00058 0.00060 0.00056 -0.00001 -0.00003 0.00005 0.00004 0.00002 0.00004 0.00008 0.00010 -0.00005 0.00002 -0.00003 0.00004 -0.00006 -0.00008 -0.00005 -0.00007 3.33327 2.55474 2.57029 2.57157 2.65032 2.72158 2.67857 2.63301 2.61190 2.38902 2.63608 2.47098 2.62390 2.88059 2.06848 2.07057 2.87162 2.07242 2.07305 2.66294 2.64868 2.89009 2.07151 2.07080 2.63541 2.83751 2.62209 2.04661 2.61981 2.04296 2.57063 2.03239 2.06522 2.06745 2.06462 2.03614 2.62742 2.04624 2.03923 2.01696 2.19082 2.23640 1.85584 2.23831 1.84518 2.03177 1.99007 2.26043 2.00263 1.88320 1.93645 1.86387 1.89703 1.87522 1.89748 1.90461 1.91260 1.92081 1.94030 1.88780 2.13425 2.07400 2.06357 1.99111 1.87252 1.88937 1.91834 1.92330 1.86429 2.10625 2.09624 2.08054 2.11604 2.07375 2.09340 2.08447 2.09777 2.10095 1.84453 2.12207 2.31657 1.93842 1.93311 1.94338 1.88243 1.88091 1.88317 1.94891 2.14568 2.18860 1.85443 1.85604 1.96790 1.84711 1.97098 1.95809 2.08214 2.09658 2.10447 2.08273 2.08766 2.11279 1.93031 2.12090 2.23197 1.69304 -2.51514 -0.46528 2.74160 0.64638 -1.41775 0.04643 -3.05363 -3.11456 0.06856 3.12815 -0.00842 0.00245 -3.13411 -3.12752 0.01228 -0.00238 3.13742 -3.10677 -0.01436 1.50871 -1.79725 0.00126 -3.13849 0.00038 3.14041 -3.07181 1.12556 -0.89263 0.11801 -1.96781 2.29719 1.10929 -3.04471 -1.03862 -3.08875 -0.95958 1.04652 -0.99755 1.13163 3.13772 3.02732 -0.09536 0.04916 -3.07352 -3.03053 0.10950 -0.04661 3.09342 1.08171 -3.11013 -1.01457 -1.02207 1.06928 -3.11834 -3.07211 -0.98076 1.11479 -0.01973 3.12192 3.10312 -0.03842 -3.13989 -1.03751 1.04819 0.02034 2.12272 -2.07476 0.01442 -3.12368 -3.12559 0.01949 3.12615 -0.01385 -0.01550 3.12769 -0.00180 3.14148 3.13396 -0.00594 -3.12338 0.01661 0.01470 -3.12849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002305 0.000553 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.653184e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.4137104124 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 -0.0454794624 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.176811 0.000000 6.119481 2.169523 0.000000 6.078714 2.171371 2.170647 0.000000 5.981960 4.632519 2.996934 4.563931 0.000000 8.182517 5.704739 3.907753 4.131913 3.717022 0.000000 5.948092 4.250074 3.018778 2.934556 2.933820 2.280721 0.000000 10.407975 7.559995 5.692432 5.884712 5.588656 2.225878 4.485917 0.000000 6.867167 4.757388 3.002827 3.540643 2.465803 1.417453 1.264208 3.596926 0.000000 7.032074 4.980477 2.993072 4.357189 1.402511 2.468237 2.524672 4.200352 1.524357 0.000000 5.978291 5.804710 4.382814 5.766719 1.440180 4.514535 3.692357 6.299372 3.335636 2.405088 0.000000 4.558591 3.679676 3.000405 2.991723 2.834679 3.633141 1.394917 5.855236 2.393241 3.098727 3.442053 0.000000 5.659911 6.097893 5.008064 6.561621 2.405819 5.943623 4.923145 7.732068 4.698467 3.666437 1.519613 4.348157 0.000000 4.024118 2.377504 2.386614 2.376985 3.259147 4.510067 2.455936 6.677083 3.292920 3.737569 4.110561 1.409193 4.657602 0.000000 4.021937 4.787963 4.330744 4.277010 3.453934 4.525183 2.407486 6.695037 3.344360 3.935199 3.485825 1.401628 4.263389 2.412272 0.000000 2.725640 2.705159 3.464553 3.438169 4.087155 5.863326 3.721938 8.051593 4.594696 4.873814 4.668417 2.436437 4.826863 1.394601 2.784668 0.000000 8.661321 6.154613 4.673248 4.235254 4.952726 1.393329 2.789917 2.259968 2.499128 3.805136 5.716844 4.163920 7.150943 5.028128 4.989486 6.365601 0.000000 4.288031 5.361330 4.822747 6.174688 2.983875 6.512747 5.020223 8.511042 5.135007 4.377490 2.558286 4.070542 1.529374 4.025794 3.913547 3.788771 7.585275 0.000000 9.384232 6.689800 4.704592 5.236883 4.303554 1.382151 3.598972 1.307592 2.517777 2.908864 5.036314 4.889275 6.444742 5.705542 5.749704 7.055102 2.221434 7.243874 0.000000 5.218405 1.351940 1.360134 1.360822 3.670628 4.402950 2.912314 6.350225 3.435390 3.836104 4.870357 2.522531 5.448048 1.501539 3.794190 2.498623 4.881610 4.949734 5.460699 0.000000 2.732817 4.962818 5.007703 4.946039 4.244433 5.870170 3.686246 8.061080 4.628049 5.025113 4.128949 2.430468 4.450536 2.788994 1.387547 2.417374 6.329398 3.675228 7.086184 4.289698 0.000000 1.763898 4.091131 4.643441 4.597057 4.499878 6.422124 4.184358 8.646888 5.122146 5.404834 4.660824 2.794957 4.714528 2.401451 2.397192 1.386350 6.908423 3.594689 7.639718 3.771751 1.390368 0.000000 10.007744 7.264799 5.667187 5.346483 5.907211 2.194678 4.095273 1.388505 3.570447 4.613542 6.646188 5.484784 8.107278 6.321050 6.295671 7.680204 1.360322 8.692643 2.149797 6.040448 7.653373 8.250510 0.000000 7.578527 4.767396 2.622647 4.243244 2.026968 2.729889 3.135970 4.146541 2.117993 1.094583 3.246221 3.742801 4.270261 4.065808 4.782937 5.235869 4.032342 4.912256 2.907611 3.755459 5.809250 5.985186 4.684915 0.000000 7.808087 6.075816 4.069142 5.375386 2.065540 2.661167 3.248925 3.979580 2.143580 1.095692 2.489095 3.928399 3.831658 4.739712 4.530772 5.829728 4.027593 4.848119 2.699698 4.923295 5.658419 6.209200 4.614424 1.765719 0.000000 7.047055 6.683332 5.042194 6.475207 2.076494 4.510578 4.216292 5.992645 3.590991 2.522691 1.096679 4.264682 2.157501 5.052620 4.321135 5.722206 5.773168 3.497515 4.756070 5.687649 5.086686 5.721699 6.519949 3.332981 2.119636 0.000000 5.512196 5.928750 4.699910 5.700615 2.082482 4.474651 3.346538 6.373827 3.283863 2.844972 1.097008 2.990505 2.171798 3.903516 2.671979 4.402503 5.502534 2.810336 5.193811 4.917563 3.357847 4.156570 6.527241 3.844433 2.954126 1.776561 0.000000 6.081763 7.129703 6.066168 7.531624 3.335080 6.625856 5.663404 8.331675 5.446768 4.465285 2.121530 5.102341 1.096196 5.550243 4.765339 5.633925 7.811157 2.163935 7.073489 6.456534 4.864862 5.295678 8.730851 5.159135 4.424496 2.419568 2.501093 0.000000 6.420429 6.258976 5.051055 6.858858 2.628528 6.218966 5.465874 7.848618 5.056390 3.789519 2.133824 5.016562 1.095819 5.175389 5.158864 5.411901 7.512179 2.167253 6.544126 5.707533 5.399188 5.506287 8.369429 4.146107 3.915633 2.466413 3.059705 1.759984 0.000000 4.877114 5.758540 5.058690 4.992111 3.790878 4.386959 2.613283 6.419233 3.394993 4.066905 3.568207 2.144958 4.534732 3.391873 1.083018 3.867511 4.788567 4.476846 5.546236 4.661904 2.144374 3.380931 6.018030 5.038266 4.425767 4.189686 2.584102 4.858242 5.475751 0.000000 2.861850 2.335939 3.687675 3.674572 4.773175 6.632865 4.602045 8.765304 5.401782 5.585123 5.455264 3.415818 5.432435 2.151773 3.865741 1.081088 7.127108 4.265192 7.778165 2.697672 3.396173 2.146269 8.409313 5.780551 6.591445 6.514494 5.323887 6.282629 5.879173 4.948547 0.000000 8.110370 5.844710 4.699798 3.816739 5.213582 2.160508 2.571318 3.319059 2.790373 4.272072 5.957789 3.801893 7.337771 4.637934 4.559643 5.899527 1.075497 7.578259 3.244903 4.600474 5.832274 6.395803 2.234418 4.588184 4.653673 6.177741 5.595164 8.003911 7.808004 4.406829 6.666309 0.000000 3.580652 5.560541 5.199477 6.207929 3.424268 6.597161 4.881108 8.678101 5.210718 4.729907 2.845688 3.796500 2.175944 3.897807 3.295711 3.506327 7.540485 1.092865 7.462584 5.080963 2.828393 2.939281 8.717876 5.418858 5.193102 3.823585 2.658780 2.505048 3.079379 3.824751 4.128843 7.411243 0.000000 4.532090 5.972669 5.625925 7.041472 3.951223 7.563190 6.092719 9.524976 6.193263 5.351151 3.499414 5.103846 2.173014 4.909666 4.913776 4.473445 8.657352 1.094045 8.243308 5.757507 4.484863 4.236003 9.750748 5.792513 5.785398 4.316037 3.819605 2.518177 2.490539 5.490160 4.756009 8.655585 1.767627 0.000000 4.084949 4.312130 3.891430 5.285647 2.682269 6.119743 4.566903 8.155478 4.728125 4.040330 2.820933 3.589360 2.179255 3.246243 3.763157 3.049181 7.156341 1.092549 6.904755 4.000008 3.601017 3.229389 8.287146 4.411460 4.722622 3.832803 3.144945 3.080058 2.546798 4.514074 3.408741 7.119757 1.765435 1.767844 0.000000 9.547770 6.899458 4.786866 5.733487 4.002101 2.165825 4.081165 2.122021 2.851160 2.643560 4.675599 5.219309 5.995156 5.973876 6.054010 7.268786 3.254618 6.945209 1.077481 5.732941 7.330855 7.848921 3.198788 2.524256 2.193126 4.246177 5.031704 6.599253 5.952557 5.882826 7.960263 4.232566 7.290654 7.880176 6.662431 0.000000 2.876436 6.015720 6.066756 5.995533 5.010918 6.643530 4.551188 8.780483 5.452156 5.818118 4.619227 3.409149 4.828659 3.871806 2.146141 3.398523 7.069678 4.085591 7.827885 5.372354 1.082823 2.153447 8.365658 6.682246 6.320694 5.499553 3.736014 5.014183 5.858321 2.471634 4.290335 6.560659 3.071088 4.775540 4.258805 8.060289 0.000000 10.803912 8.026659 6.565940 6.006077 6.967634 3.250865 4.983204 2.158482 4.591949 5.687906 7.693014 6.348371 9.161429 7.161365 7.117075 8.500452 2.194938 9.715843 3.173046 6.846406 8.456829 9.063341 1.079117 5.738942 5.683161 7.565378 7.521776 9.769960 9.443718 6.805574 9.211967 2.753423 9.698024 10.781240 9.299194 4.182227 9.140315 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767316 0.1576794 0.1385610 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= 1.15D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.63D-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= 617 617 617 617 617 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21434592532 -1580.21434593 1 1.574863493467e+03 -8.116956922847e+03 2.761513184528e+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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.11D+02 7.33D+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= 4.72D+01 1.39D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.72D-01 6.10D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.72D-03 6.01D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 7.82D-06 2.77D-04. 104 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.74D-08 1.07D-05. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.68D-11 6.17D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.51D-14 3.11D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.81D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.183 -11.638 238.754 -11.849 -0.554 238.393 417.745 -14.933 267.264 -13.262 -6.336 281.244 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86446.700S Sun Dec 19 09:21:50 2021 6.09342013e-01 2.00796415e+00 -7.53346935e-01 4.03183072e+02 -1.16376941e+01 2.38753714e+02 -1.18488644e+01 -5.53779964e-01 2.38392651e+02 -10.7684 -2.6916 0.0024 0.0026 0.0027 6.9239 28.3639 33.7878 38.6609 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 28.0664 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-0.000002270 -0.000007381 -0.000005280 -0.000001967 0.000008896 -0.000007779 -0.000000636 0.000008485 -0.000004375 0.000000736 0.000005364 0.000001345 0.000006256 -0.000006164 0.000000548 -0.000008285 0.000005510 0.000007817 0.000003042 -0.000011452 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 19-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/CONF14 #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 CONF147 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.4137104124 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 -0.0454794624 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.176811 0.000000 6.119481 2.169523 0.000000 6.078714 2.171371 2.170647 0.000000 5.981960 4.632519 2.996934 4.563931 0.000000 8.182517 5.704739 3.907753 4.131913 3.717022 0.000000 5.948092 4.250074 3.018778 2.934556 2.933820 2.280721 0.000000 10.407975 7.559995 5.692432 5.884712 5.588656 2.225878 4.485917 0.000000 6.867167 4.757388 3.002827 3.540643 2.465803 1.417453 1.264208 3.596926 0.000000 7.032074 4.980477 2.993072 4.357189 1.402511 2.468237 2.524672 4.200352 1.524357 0.000000 5.978291 5.804710 4.382814 5.766719 1.440180 4.514535 3.692357 6.299372 3.335636 2.405088 0.000000 4.558591 3.679676 3.000405 2.991723 2.834679 3.633141 1.394917 5.855236 2.393241 3.098727 3.442053 0.000000 5.659911 6.097893 5.008064 6.561621 2.405819 5.943623 4.923145 7.732068 4.698467 3.666437 1.519613 4.348157 0.000000 4.024118 2.377504 2.386614 2.376985 3.259147 4.510067 2.455936 6.677083 3.292920 3.737569 4.110561 1.409193 4.657602 0.000000 4.021937 4.787963 4.330744 4.277010 3.453934 4.525183 2.407486 6.695037 3.344360 3.935199 3.485825 1.401628 4.263389 2.412272 0.000000 2.725640 2.705159 3.464553 3.438169 4.087155 5.863326 3.721938 8.051593 4.594696 4.873814 4.668417 2.436437 4.826863 1.394601 2.784668 0.000000 8.661321 6.154613 4.673248 4.235254 4.952726 1.393329 2.789917 2.259968 2.499128 3.805136 5.716844 4.163920 7.150943 5.028128 4.989486 6.365601 0.000000 4.288031 5.361330 4.822747 6.174688 2.983875 6.512747 5.020223 8.511042 5.135007 4.377490 2.558286 4.070542 1.529374 4.025794 3.913547 3.788771 7.585275 0.000000 9.384232 6.689800 4.704592 5.236883 4.303554 1.382151 3.598972 1.307592 2.517777 2.908864 5.036314 4.889275 6.444742 5.705542 5.749704 7.055102 2.221434 7.243874 0.000000 5.218405 1.351940 1.360134 1.360822 3.670628 4.402950 2.912314 6.350225 3.435390 3.836104 4.870357 2.522531 5.448048 1.501539 3.794190 2.498623 4.881610 4.949734 5.460699 0.000000 2.732817 4.962818 5.007703 4.946039 4.244433 5.870170 3.686246 8.061080 4.628049 5.025113 4.128949 2.430468 4.450536 2.788994 1.387547 2.417374 6.329398 3.675228 7.086184 4.289698 0.000000 1.763898 4.091131 4.643441 4.597057 4.499878 6.422124 4.184358 8.646888 5.122146 5.404834 4.660824 2.794957 4.714528 2.401451 2.397192 1.386350 6.908423 3.594689 7.639718 3.771751 1.390368 0.000000 10.007744 7.264799 5.667187 5.346483 5.907211 2.194678 4.095273 1.388505 3.570447 4.613542 6.646188 5.484784 8.107278 6.321050 6.295671 7.680204 1.360322 8.692643 2.149797 6.040448 7.653373 8.250510 0.000000 7.578527 4.767396 2.622647 4.243244 2.026968 2.729889 3.135970 4.146541 2.117993 1.094583 3.246221 3.742801 4.270261 4.065808 4.782937 5.235869 4.032342 4.912256 2.907611 3.755459 5.809250 5.985186 4.684915 0.000000 7.808087 6.075816 4.069142 5.375386 2.065540 2.661167 3.248925 3.979580 2.143580 1.095692 2.489095 3.928399 3.831658 4.739712 4.530772 5.829728 4.027593 4.848119 2.699698 4.923295 5.658419 6.209200 4.614424 1.765719 0.000000 7.047055 6.683332 5.042194 6.475207 2.076494 4.510578 4.216292 5.992645 3.590991 2.522691 1.096679 4.264682 2.157501 5.052620 4.321135 5.722206 5.773168 3.497515 4.756070 5.687649 5.086686 5.721699 6.519949 3.332981 2.119636 0.000000 5.512196 5.928750 4.699910 5.700615 2.082482 4.474651 3.346538 6.373827 3.283863 2.844972 1.097008 2.990505 2.171798 3.903516 2.671979 4.402503 5.502534 2.810336 5.193811 4.917563 3.357847 4.156570 6.527241 3.844433 2.954126 1.776561 0.000000 6.081763 7.129703 6.066168 7.531624 3.335080 6.625856 5.663404 8.331675 5.446768 4.465285 2.121530 5.102341 1.096196 5.550243 4.765339 5.633925 7.811157 2.163935 7.073489 6.456534 4.864862 5.295678 8.730851 5.159135 4.424496 2.419568 2.501093 0.000000 6.420429 6.258976 5.051055 6.858858 2.628528 6.218966 5.465874 7.848618 5.056390 3.789519 2.133824 5.016562 1.095819 5.175389 5.158864 5.411901 7.512179 2.167253 6.544126 5.707533 5.399188 5.506287 8.369429 4.146107 3.915633 2.466413 3.059705 1.759984 0.000000 4.877114 5.758540 5.058690 4.992111 3.790878 4.386959 2.613283 6.419233 3.394993 4.066905 3.568207 2.144958 4.534732 3.391873 1.083018 3.867511 4.788567 4.476846 5.546236 4.661904 2.144374 3.380931 6.018030 5.038266 4.425767 4.189686 2.584102 4.858242 5.475751 0.000000 2.861850 2.335939 3.687675 3.674572 4.773175 6.632865 4.602045 8.765304 5.401782 5.585123 5.455264 3.415818 5.432435 2.151773 3.865741 1.081088 7.127108 4.265192 7.778165 2.697672 3.396173 2.146269 8.409313 5.780551 6.591445 6.514494 5.323887 6.282629 5.879173 4.948547 0.000000 8.110370 5.844710 4.699798 3.816739 5.213582 2.160508 2.571318 3.319059 2.790373 4.272072 5.957789 3.801893 7.337771 4.637934 4.559643 5.899527 1.075497 7.578259 3.244903 4.600474 5.832274 6.395803 2.234418 4.588184 4.653673 6.177741 5.595164 8.003911 7.808004 4.406829 6.666309 0.000000 3.580652 5.560541 5.199477 6.207929 3.424268 6.597161 4.881108 8.678101 5.210718 4.729907 2.845688 3.796500 2.175944 3.897807 3.295711 3.506327 7.540485 1.092865 7.462584 5.080963 2.828393 2.939281 8.717876 5.418858 5.193102 3.823585 2.658780 2.505048 3.079379 3.824751 4.128843 7.411243 0.000000 4.532090 5.972669 5.625925 7.041472 3.951223 7.563190 6.092719 9.524976 6.193263 5.351151 3.499414 5.103846 2.173014 4.909666 4.913776 4.473445 8.657352 1.094045 8.243308 5.757507 4.484863 4.236003 9.750748 5.792513 5.785398 4.316037 3.819605 2.518177 2.490539 5.490160 4.756009 8.655585 1.767627 0.000000 4.084949 4.312130 3.891430 5.285647 2.682269 6.119743 4.566903 8.155478 4.728125 4.040330 2.820933 3.589360 2.179255 3.246243 3.763157 3.049181 7.156341 1.092549 6.904755 4.000008 3.601017 3.229389 8.287146 4.411460 4.722622 3.832803 3.144945 3.080058 2.546798 4.514074 3.408741 7.119757 1.765435 1.767844 0.000000 9.547770 6.899458 4.786866 5.733487 4.002101 2.165825 4.081165 2.122021 2.851160 2.643560 4.675599 5.219309 5.995156 5.973876 6.054010 7.268786 3.254618 6.945209 1.077481 5.732941 7.330855 7.848921 3.198788 2.524256 2.193126 4.246177 5.031704 6.599253 5.952557 5.882826 7.960263 4.232566 7.290654 7.880176 6.662431 0.000000 2.876436 6.015720 6.066756 5.995533 5.010918 6.643530 4.551188 8.780483 5.452156 5.818118 4.619227 3.409149 4.828659 3.871806 2.146141 3.398523 7.069678 4.085591 7.827885 5.372354 1.082823 2.153447 8.365658 6.682246 6.320694 5.499553 3.736014 5.014183 5.858321 2.471634 4.290335 6.560659 3.071088 4.775540 4.258805 8.060289 0.000000 10.803912 8.026659 6.565940 6.006077 6.967634 3.250865 4.983204 2.158482 4.591949 5.687906 7.693014 6.348371 9.161429 7.161365 7.117075 8.500452 2.194938 9.715843 3.173046 6.846406 8.456829 9.063341 1.079117 5.738942 5.683161 7.565378 7.521776 9.769960 9.443718 6.805574 9.211967 2.753423 9.698024 10.781240 9.299194 4.182227 9.140315 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767316 0.1576794 0.1385610 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= 1.15D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.63D-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= 617 617 617 617 617 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21434592525 -1580.21434593 1 1.574863493608e+03 -8.116956922468e+03 2.761513184008e+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. PT854.800S Sun Dec 19 09:22:49 2021 GINC-BELVIS23 PAULAPLA 19-Dec-2021 0 Wavefunction triflumizole_E CONF147 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2143459 RMSD=7.324e-09 Dipole=0.4644076,2.0651803,0.7000759 Quadrupole=-12.0135394,4.5150386,7.4985007,12.6944651,-2.1645569,-0.5045274 PG=C01[X(C15H15Cl1F3N3O1)] 0 -4.4850627735 1.9844226419 0.8347513137 0 -2.126853277 -1.6036755806 -2.0572676607 0 -0.0152473328 -1.1132216109 -1.9712061739 0 -0.8286761611 -2.6369893156 -0.6566065528 0 1.1906060302 1.4434644975 -0.9757721113 0 2.9357452989 -1.4527227608 0.5678720409 0 0.7902677451 -0.7622006106 0.9168638013 0 4.9351403465 -2.4293525131 0.51178536 0 1.872334756 -0.5556377418 0.2966348015 0 2.1998318661 0.4939379942 -0.759206814 0 1.3477280094 2.689291374 -0.270544295 0 -0.4125152791 -0.0636402417 0.8114167043 0 0.5634389978 3.7659506146 -1.0019263222 0 -1.3841914251 -0.3800513435 -0.158920106 0 -0.7532129379 0.8512189606 1.8171602726 0 -2.6294853491 0.2477022441 -0.1500060028 0 2.8662425186 -2.5591051562 1.4119411344 0 -0.9464987346 3.5250269983 -1.0340222832 0 4.2187777773 -1.4357643769 0.0541779082 0 -1.0951696857 -1.4195811675 -1.2031720829 0 -1.9921038812 1.4758873492 1.832165829 0 -2.9180242417 1.1746688062 0.8396627838 0 4.0965764046 -3.1372931309 1.3624181608 0 2.3636021258 -0.043100653 -1.6988236916 0 3.1440327136 0.9802715438 -0.4899401735 0 2.4116412609 2.9537007799 -0.2408674051 0 0.99497603 2.5744713622 0.7618360075 0 0.7789015238 4.7195304034 -0.5060366234 0 0.9559681987 3.843319844 -2.0220994295 0 -0.0296056695 1.0669447552 2.593551419 0 -3.3624678554 0.0122900269 -0.9089980252 0 1.9632708488 -2.8088274953 1.9401218314 0 -1.3642526383 3.5153759415 -0.0241997734 0 -1.4529929549 4.3131426549 -1.5990641606 0 -1.1866673692 2.5680976546 -1.5033512178 0 4.562528467 -0.685714709 -0.6388059146 0 -2.2301689634 2.192231797 2.608491141 0 4.4354951953 -4.0196876291 1.8830014105 Gaussian 16 19-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/CONF14 #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 CONF147 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.4137104124 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 -0.0454794624 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.176811 0.000000 6.119481 2.169523 0.000000 6.078714 2.171371 2.170647 0.000000 5.981960 4.632519 2.996934 4.563931 0.000000 8.182517 5.704739 3.907753 4.131913 3.717022 0.000000 5.948092 4.250074 3.018778 2.934556 2.933820 2.280721 0.000000 10.407975 7.559995 5.692432 5.884712 5.588656 2.225878 4.485917 0.000000 6.867167 4.757388 3.002827 3.540643 2.465803 1.417453 1.264208 3.596926 0.000000 7.032074 4.980477 2.993072 4.357189 1.402511 2.468237 2.524672 4.200352 1.524357 0.000000 5.978291 5.804710 4.382814 5.766719 1.440180 4.514535 3.692357 6.299372 3.335636 2.405088 0.000000 4.558591 3.679676 3.000405 2.991723 2.834679 3.633141 1.394917 5.855236 2.393241 3.098727 3.442053 0.000000 5.659911 6.097893 5.008064 6.561621 2.405819 5.943623 4.923145 7.732068 4.698467 3.666437 1.519613 4.348157 0.000000 4.024118 2.377504 2.386614 2.376985 3.259147 4.510067 2.455936 6.677083 3.292920 3.737569 4.110561 1.409193 4.657602 0.000000 4.021937 4.787963 4.330744 4.277010 3.453934 4.525183 2.407486 6.695037 3.344360 3.935199 3.485825 1.401628 4.263389 2.412272 0.000000 2.725640 2.705159 3.464553 3.438169 4.087155 5.863326 3.721938 8.051593 4.594696 4.873814 4.668417 2.436437 4.826863 1.394601 2.784668 0.000000 8.661321 6.154613 4.673248 4.235254 4.952726 1.393329 2.789917 2.259968 2.499128 3.805136 5.716844 4.163920 7.150943 5.028128 4.989486 6.365601 0.000000 4.288031 5.361330 4.822747 6.174688 2.983875 6.512747 5.020223 8.511042 5.135007 4.377490 2.558286 4.070542 1.529374 4.025794 3.913547 3.788771 7.585275 0.000000 9.384232 6.689800 4.704592 5.236883 4.303554 1.382151 3.598972 1.307592 2.517777 2.908864 5.036314 4.889275 6.444742 5.705542 5.749704 7.055102 2.221434 7.243874 0.000000 5.218405 1.351940 1.360134 1.360822 3.670628 4.402950 2.912314 6.350225 3.435390 3.836104 4.870357 2.522531 5.448048 1.501539 3.794190 2.498623 4.881610 4.949734 5.460699 0.000000 2.732817 4.962818 5.007703 4.946039 4.244433 5.870170 3.686246 8.061080 4.628049 5.025113 4.128949 2.430468 4.450536 2.788994 1.387547 2.417374 6.329398 3.675228 7.086184 4.289698 0.000000 1.763898 4.091131 4.643441 4.597057 4.499878 6.422124 4.184358 8.646888 5.122146 5.404834 4.660824 2.794957 4.714528 2.401451 2.397192 1.386350 6.908423 3.594689 7.639718 3.771751 1.390368 0.000000 10.007744 7.264799 5.667187 5.346483 5.907211 2.194678 4.095273 1.388505 3.570447 4.613542 6.646188 5.484784 8.107278 6.321050 6.295671 7.680204 1.360322 8.692643 2.149797 6.040448 7.653373 8.250510 0.000000 7.578527 4.767396 2.622647 4.243244 2.026968 2.729889 3.135970 4.146541 2.117993 1.094583 3.246221 3.742801 4.270261 4.065808 4.782937 5.235869 4.032342 4.912256 2.907611 3.755459 5.809250 5.985186 4.684915 0.000000 7.808087 6.075816 4.069142 5.375386 2.065540 2.661167 3.248925 3.979580 2.143580 1.095692 2.489095 3.928399 3.831658 4.739712 4.530772 5.829728 4.027593 4.848119 2.699698 4.923295 5.658419 6.209200 4.614424 1.765719 0.000000 7.047055 6.683332 5.042194 6.475207 2.076494 4.510578 4.216292 5.992645 3.590991 2.522691 1.096679 4.264682 2.157501 5.052620 4.321135 5.722206 5.773168 3.497515 4.756070 5.687649 5.086686 5.721699 6.519949 3.332981 2.119636 0.000000 5.512196 5.928750 4.699910 5.700615 2.082482 4.474651 3.346538 6.373827 3.283863 2.844972 1.097008 2.990505 2.171798 3.903516 2.671979 4.402503 5.502534 2.810336 5.193811 4.917563 3.357847 4.156570 6.527241 3.844433 2.954126 1.776561 0.000000 6.081763 7.129703 6.066168 7.531624 3.335080 6.625856 5.663404 8.331675 5.446768 4.465285 2.121530 5.102341 1.096196 5.550243 4.765339 5.633925 7.811157 2.163935 7.073489 6.456534 4.864862 5.295678 8.730851 5.159135 4.424496 2.419568 2.501093 0.000000 6.420429 6.258976 5.051055 6.858858 2.628528 6.218966 5.465874 7.848618 5.056390 3.789519 2.133824 5.016562 1.095819 5.175389 5.158864 5.411901 7.512179 2.167253 6.544126 5.707533 5.399188 5.506287 8.369429 4.146107 3.915633 2.466413 3.059705 1.759984 0.000000 4.877114 5.758540 5.058690 4.992111 3.790878 4.386959 2.613283 6.419233 3.394993 4.066905 3.568207 2.144958 4.534732 3.391873 1.083018 3.867511 4.788567 4.476846 5.546236 4.661904 2.144374 3.380931 6.018030 5.038266 4.425767 4.189686 2.584102 4.858242 5.475751 0.000000 2.861850 2.335939 3.687675 3.674572 4.773175 6.632865 4.602045 8.765304 5.401782 5.585123 5.455264 3.415818 5.432435 2.151773 3.865741 1.081088 7.127108 4.265192 7.778165 2.697672 3.396173 2.146269 8.409313 5.780551 6.591445 6.514494 5.323887 6.282629 5.879173 4.948547 0.000000 8.110370 5.844710 4.699798 3.816739 5.213582 2.160508 2.571318 3.319059 2.790373 4.272072 5.957789 3.801893 7.337771 4.637934 4.559643 5.899527 1.075497 7.578259 3.244903 4.600474 5.832274 6.395803 2.234418 4.588184 4.653673 6.177741 5.595164 8.003911 7.808004 4.406829 6.666309 0.000000 3.580652 5.560541 5.199477 6.207929 3.424268 6.597161 4.881108 8.678101 5.210718 4.729907 2.845688 3.796500 2.175944 3.897807 3.295711 3.506327 7.540485 1.092865 7.462584 5.080963 2.828393 2.939281 8.717876 5.418858 5.193102 3.823585 2.658780 2.505048 3.079379 3.824751 4.128843 7.411243 0.000000 4.532090 5.972669 5.625925 7.041472 3.951223 7.563190 6.092719 9.524976 6.193263 5.351151 3.499414 5.103846 2.173014 4.909666 4.913776 4.473445 8.657352 1.094045 8.243308 5.757507 4.484863 4.236003 9.750748 5.792513 5.785398 4.316037 3.819605 2.518177 2.490539 5.490160 4.756009 8.655585 1.767627 0.000000 4.084949 4.312130 3.891430 5.285647 2.682269 6.119743 4.566903 8.155478 4.728125 4.040330 2.820933 3.589360 2.179255 3.246243 3.763157 3.049181 7.156341 1.092549 6.904755 4.000008 3.601017 3.229389 8.287146 4.411460 4.722622 3.832803 3.144945 3.080058 2.546798 4.514074 3.408741 7.119757 1.765435 1.767844 0.000000 9.547770 6.899458 4.786866 5.733487 4.002101 2.165825 4.081165 2.122021 2.851160 2.643560 4.675599 5.219309 5.995156 5.973876 6.054010 7.268786 3.254618 6.945209 1.077481 5.732941 7.330855 7.848921 3.198788 2.524256 2.193126 4.246177 5.031704 6.599253 5.952557 5.882826 7.960263 4.232566 7.290654 7.880176 6.662431 0.000000 2.876436 6.015720 6.066756 5.995533 5.010918 6.643530 4.551188 8.780483 5.452156 5.818118 4.619227 3.409149 4.828659 3.871806 2.146141 3.398523 7.069678 4.085591 7.827885 5.372354 1.082823 2.153447 8.365658 6.682246 6.320694 5.499553 3.736014 5.014183 5.858321 2.471634 4.290335 6.560659 3.071088 4.775540 4.258805 8.060289 0.000000 10.803912 8.026659 6.565940 6.006077 6.967634 3.250865 4.983204 2.158482 4.591949 5.687906 7.693014 6.348371 9.161429 7.161365 7.117075 8.500452 2.194938 9.715843 3.173046 6.846406 8.456829 9.063341 1.079117 5.738942 5.683161 7.565378 7.521776 9.769960 9.443718 6.805574 9.211967 2.753423 9.698024 10.781240 9.299194 4.182227 9.140315 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767316 0.1576794 0.1385610 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= 1.15D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.63D-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= 617 617 617 617 617 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21434592525 -1580.21434592518 0.000000000068 -1580.21434593 2 1.574863493626e+03 -8.116956922789e+03 2.761513184311e+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 3.9498 313.90 0.0170 0.000 89 90 0.69368 -1580.06919445 2 Singlet-A 4.4469 278.81 0.1019 0.000 87 92 -0.12807 89 91 0.67043 3 Singlet-A 4.6676 265.63 0.0930 0.000 88 90 0.69511 4 Singlet-A 5.0783 244.15 0.4127 0.000 86 90 0.11971 87 91 0.17098 88 91 -0.15650 89 91 0.10702 89 92 0.63036 5 Singlet-A 5.1065 242.80 0.0195 0.000 88 91 0.68623 89 92 0.14555 6 Singlet-A 5.2921 234.28 0.0060 0.000 85 90 0.17572 86 90 0.13209 87 90 0.66132 7 Singlet-A 5.4966 225.56 0.0025 0.000 84 90 0.67775 8 Singlet-A 5.5509 223.36 0.1489 0.000 85 90 0.31540 86 90 0.49433 87 90 -0.18306 89 93 -0.27689 89 94 0.14018 9 Singlet-A 5.5560 223.15 0.0074 0.000 85 90 0.24380 86 90 0.19379 87 90 -0.10615 89 93 0.51898 89 94 -0.29150 89 95 0.12956 10 Singlet-A 5.5900 221.80 0.0037 0.000 88 92 0.69717 PT40338.200S Sun Dec 19 10:05:00 2021 GINC-BELVIS23 PAULAPLA 19-Dec-2021 0 Electronic spectrum triflumizole_E CONF147 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2143459 RMSD=1.101e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.4850627735 1.9844226419 0.8347513137 0 -2.126853277 -1.6036755806 -2.0572676607 0 -0.0152473328 -1.1132216109 -1.9712061739 0 -0.8286761611 -2.6369893156 -0.6566065528 0 1.1906060302 1.4434644975 -0.9757721113 0 2.9357452989 -1.4527227608 0.5678720409 0 0.7902677451 -0.7622006106 0.9168638013 0 4.9351403465 -2.4293525131 0.51178536 0 1.872334756 -0.5556377418 0.2966348015 0 2.1998318661 0.4939379942 -0.759206814 0 1.3477280094 2.689291374 -0.270544295 0 -0.4125152791 -0.0636402417 0.8114167043 0 0.5634389978 3.7659506146 -1.0019263222 0 -1.3841914251 -0.3800513435 -0.158920106 0 -0.7532129379 0.8512189606 1.8171602726 0 -2.6294853491 0.2477022441 -0.1500060028 0 2.8662425186 -2.5591051562 1.4119411344 0 -0.9464987346 3.5250269983 -1.0340222832 0 4.2187777773 -1.4357643769 0.0541779082 0 -1.0951696857 -1.4195811675 -1.2031720829 0 -1.9921038812 1.4758873492 1.832165829 0 -2.9180242417 1.1746688062 0.8396627838 0 4.0965764046 -3.1372931309 1.3624181608 0 2.3636021258 -0.043100653 -1.6988236916 0 3.1440327136 0.9802715438 -0.4899401735 0 2.4116412609 2.9537007799 -0.2408674051 0 0.99497603 2.5744713622 0.7618360075 0 0.7789015238 4.7195304034 -0.5060366234 0 0.9559681987 3.843319844 -2.0220994295 0 -0.0296056695 1.0669447552 2.593551419 0 -3.3624678554 0.0122900269 -0.9089980252 0 1.9632708488 -2.8088274953 1.9401218314 0 -1.3642526383 3.5153759415 -0.0241997734 0 -1.4529929549 4.3131426549 -1.5990641606 0 -1.1866673692 2.5680976546 -1.5033512178 0 4.562528467 -0.685714709 -0.6388059146 0 -2.2301689634 2.192231797 2.608491141 0 4.4354951953 -4.0196876291 1.8830014105 Gaussian 16 19-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/CONF14 #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 CONF147 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2200.4137104124 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 -0.0454794624 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.176811 0.000000 6.119481 2.169523 0.000000 6.078714 2.171371 2.170647 0.000000 5.981960 4.632519 2.996934 4.563931 0.000000 8.182517 5.704739 3.907753 4.131913 3.717022 0.000000 5.948092 4.250074 3.018778 2.934556 2.933820 2.280721 0.000000 10.407975 7.559995 5.692432 5.884712 5.588656 2.225878 4.485917 0.000000 6.867167 4.757388 3.002827 3.540643 2.465803 1.417453 1.264208 3.596926 0.000000 7.032074 4.980477 2.993072 4.357189 1.402511 2.468237 2.524672 4.200352 1.524357 0.000000 5.978291 5.804710 4.382814 5.766719 1.440180 4.514535 3.692357 6.299372 3.335636 2.405088 0.000000 4.558591 3.679676 3.000405 2.991723 2.834679 3.633141 1.394917 5.855236 2.393241 3.098727 3.442053 0.000000 5.659911 6.097893 5.008064 6.561621 2.405819 5.943623 4.923145 7.732068 4.698467 3.666437 1.519613 4.348157 0.000000 4.024118 2.377504 2.386614 2.376985 3.259147 4.510067 2.455936 6.677083 3.292920 3.737569 4.110561 1.409193 4.657602 0.000000 4.021937 4.787963 4.330744 4.277010 3.453934 4.525183 2.407486 6.695037 3.344360 3.935199 3.485825 1.401628 4.263389 2.412272 0.000000 2.725640 2.705159 3.464553 3.438169 4.087155 5.863326 3.721938 8.051593 4.594696 4.873814 4.668417 2.436437 4.826863 1.394601 2.784668 0.000000 8.661321 6.154613 4.673248 4.235254 4.952726 1.393329 2.789917 2.259968 2.499128 3.805136 5.716844 4.163920 7.150943 5.028128 4.989486 6.365601 0.000000 4.288031 5.361330 4.822747 6.174688 2.983875 6.512747 5.020223 8.511042 5.135007 4.377490 2.558286 4.070542 1.529374 4.025794 3.913547 3.788771 7.585275 0.000000 9.384232 6.689800 4.704592 5.236883 4.303554 1.382151 3.598972 1.307592 2.517777 2.908864 5.036314 4.889275 6.444742 5.705542 5.749704 7.055102 2.221434 7.243874 0.000000 5.218405 1.351940 1.360134 1.360822 3.670628 4.402950 2.912314 6.350225 3.435390 3.836104 4.870357 2.522531 5.448048 1.501539 3.794190 2.498623 4.881610 4.949734 5.460699 0.000000 2.732817 4.962818 5.007703 4.946039 4.244433 5.870170 3.686246 8.061080 4.628049 5.025113 4.128949 2.430468 4.450536 2.788994 1.387547 2.417374 6.329398 3.675228 7.086184 4.289698 0.000000 1.763898 4.091131 4.643441 4.597057 4.499878 6.422124 4.184358 8.646888 5.122146 5.404834 4.660824 2.794957 4.714528 2.401451 2.397192 1.386350 6.908423 3.594689 7.639718 3.771751 1.390368 0.000000 10.007744 7.264799 5.667187 5.346483 5.907211 2.194678 4.095273 1.388505 3.570447 4.613542 6.646188 5.484784 8.107278 6.321050 6.295671 7.680204 1.360322 8.692643 2.149797 6.040448 7.653373 8.250510 0.000000 7.578527 4.767396 2.622647 4.243244 2.026968 2.729889 3.135970 4.146541 2.117993 1.094583 3.246221 3.742801 4.270261 4.065808 4.782937 5.235869 4.032342 4.912256 2.907611 3.755459 5.809250 5.985186 4.684915 0.000000 7.808087 6.075816 4.069142 5.375386 2.065540 2.661167 3.248925 3.979580 2.143580 1.095692 2.489095 3.928399 3.831658 4.739712 4.530772 5.829728 4.027593 4.848119 2.699698 4.923295 5.658419 6.209200 4.614424 1.765719 0.000000 7.047055 6.683332 5.042194 6.475207 2.076494 4.510578 4.216292 5.992645 3.590991 2.522691 1.096679 4.264682 2.157501 5.052620 4.321135 5.722206 5.773168 3.497515 4.756070 5.687649 5.086686 5.721699 6.519949 3.332981 2.119636 0.000000 5.512196 5.928750 4.699910 5.700615 2.082482 4.474651 3.346538 6.373827 3.283863 2.844972 1.097008 2.990505 2.171798 3.903516 2.671979 4.402503 5.502534 2.810336 5.193811 4.917563 3.357847 4.156570 6.527241 3.844433 2.954126 1.776561 0.000000 6.081763 7.129703 6.066168 7.531624 3.335080 6.625856 5.663404 8.331675 5.446768 4.465285 2.121530 5.102341 1.096196 5.550243 4.765339 5.633925 7.811157 2.163935 7.073489 6.456534 4.864862 5.295678 8.730851 5.159135 4.424496 2.419568 2.501093 0.000000 6.420429 6.258976 5.051055 6.858858 2.628528 6.218966 5.465874 7.848618 5.056390 3.789519 2.133824 5.016562 1.095819 5.175389 5.158864 5.411901 7.512179 2.167253 6.544126 5.707533 5.399188 5.506287 8.369429 4.146107 3.915633 2.466413 3.059705 1.759984 0.000000 4.877114 5.758540 5.058690 4.992111 3.790878 4.386959 2.613283 6.419233 3.394993 4.066905 3.568207 2.144958 4.534732 3.391873 1.083018 3.867511 4.788567 4.476846 5.546236 4.661904 2.144374 3.380931 6.018030 5.038266 4.425767 4.189686 2.584102 4.858242 5.475751 0.000000 2.861850 2.335939 3.687675 3.674572 4.773175 6.632865 4.602045 8.765304 5.401782 5.585123 5.455264 3.415818 5.432435 2.151773 3.865741 1.081088 7.127108 4.265192 7.778165 2.697672 3.396173 2.146269 8.409313 5.780551 6.591445 6.514494 5.323887 6.282629 5.879173 4.948547 0.000000 8.110370 5.844710 4.699798 3.816739 5.213582 2.160508 2.571318 3.319059 2.790373 4.272072 5.957789 3.801893 7.337771 4.637934 4.559643 5.899527 1.075497 7.578259 3.244903 4.600474 5.832274 6.395803 2.234418 4.588184 4.653673 6.177741 5.595164 8.003911 7.808004 4.406829 6.666309 0.000000 3.580652 5.560541 5.199477 6.207929 3.424268 6.597161 4.881108 8.678101 5.210718 4.729907 2.845688 3.796500 2.175944 3.897807 3.295711 3.506327 7.540485 1.092865 7.462584 5.080963 2.828393 2.939281 8.717876 5.418858 5.193102 3.823585 2.658780 2.505048 3.079379 3.824751 4.128843 7.411243 0.000000 4.532090 5.972669 5.625925 7.041472 3.951223 7.563190 6.092719 9.524976 6.193263 5.351151 3.499414 5.103846 2.173014 4.909666 4.913776 4.473445 8.657352 1.094045 8.243308 5.757507 4.484863 4.236003 9.750748 5.792513 5.785398 4.316037 3.819605 2.518177 2.490539 5.490160 4.756009 8.655585 1.767627 0.000000 4.084949 4.312130 3.891430 5.285647 2.682269 6.119743 4.566903 8.155478 4.728125 4.040330 2.820933 3.589360 2.179255 3.246243 3.763157 3.049181 7.156341 1.092549 6.904755 4.000008 3.601017 3.229389 8.287146 4.411460 4.722622 3.832803 3.144945 3.080058 2.546798 4.514074 3.408741 7.119757 1.765435 1.767844 0.000000 9.547770 6.899458 4.786866 5.733487 4.002101 2.165825 4.081165 2.122021 2.851160 2.643560 4.675599 5.219309 5.995156 5.973876 6.054010 7.268786 3.254618 6.945209 1.077481 5.732941 7.330855 7.848921 3.198788 2.524256 2.193126 4.246177 5.031704 6.599253 5.952557 5.882826 7.960263 4.232566 7.290654 7.880176 6.662431 0.000000 2.876436 6.015720 6.066756 5.995533 5.010918 6.643530 4.551188 8.780483 5.452156 5.818118 4.619227 3.409149 4.828659 3.871806 2.146141 3.398523 7.069678 4.085591 7.827885 5.372354 1.082823 2.153447 8.365658 6.682246 6.320694 5.499553 3.736014 5.014183 5.858321 2.471634 4.290335 6.560659 3.071088 4.775540 4.258805 8.060289 0.000000 10.803912 8.026659 6.565940 6.006077 6.967634 3.250865 4.983204 2.158482 4.591949 5.687906 7.693014 6.348371 9.161429 7.161365 7.117075 8.500452 2.194938 9.715843 3.173046 6.846406 8.456829 9.063341 1.079117 5.738942 5.683161 7.565378 7.521776 9.769960 9.443718 6.805574 9.211967 2.753423 9.698024 10.781240 9.299194 4.182227 9.140315 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3767316 0.1576794 0.1385610 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= 1.27D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.48D-07 NBFU= 1036 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1151 1151 1151 1151 1151 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21852098526 -1580.25663789372 -0.038116908463 -1580.29491200670 -0.038274112979 -1580.29547659295 -0.000564586250 -1580.29551889535 -0.000042302395 -1580.29552265107 -0.000003755725 -1580.29552385360 -0.000001202533 -1580.29552389484 -0.000000041236 -1580.29552390265 -0.000000007811 -1580.29552390340 -0.000000000752 -1580.29552390347 -0.000000000063 -1580.29552390 11 1.574484789727e+03 -8.117125879983e+03 2.761979667426e+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. PT36863.400S Sun Dec 19 10:43:34 2021 GINC-BELVIS23 PAULAPLA 19-Dec-2021 0 Single Point triflumizole_E CONF147 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2955239 RMSD=9.779e-09 Dipole=0.4828882,1.9968575,0.6503081 Quadrupole=-12.0452848,4.5017195,7.5435653,12.6274053,-2.1393773,-0.5848223 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.4850627735 1.9844226419 0.8347513137 0 -2.126853277 -1.6036755806 -2.0572676607 0 -0.0152473328 -1.1132216109 -1.9712061739 0 -0.8286761611 -2.6369893156 -0.6566065528 0 1.1906060302 1.4434644975 -0.9757721113 0 2.9357452989 -1.4527227608 0.5678720409 0 0.7902677451 -0.7622006106 0.9168638013 0 4.9351403465 -2.4293525131 0.51178536 0 1.872334756 -0.5556377418 0.2966348015 0 2.1998318661 0.4939379942 -0.759206814 0 1.3477280094 2.689291374 -0.270544295 0 -0.4125152791 -0.0636402417 0.8114167043 0 0.5634389978 3.7659506146 -1.0019263222 0 -1.3841914251 -0.3800513435 -0.158920106 0 -0.7532129379 0.8512189606 1.8171602726 0 -2.6294853491 0.2477022441 -0.1500060028 0 2.8662425186 -2.5591051562 1.4119411344 0 -0.9464987346 3.5250269983 -1.0340222832 0 4.2187777773 -1.4357643769 0.0541779082 0 -1.0951696857 -1.4195811675 -1.2031720829 0 -1.9921038812 1.4758873492 1.832165829 0 -2.9180242417 1.1746688062 0.8396627838 0 4.0965764046 -3.1372931309 1.3624181608 0 2.3636021258 -0.043100653 -1.6988236916 0 3.1440327136 0.9802715438 -0.4899401735 0 2.4116412609 2.9537007799 -0.2408674051 0 0.99497603 2.5744713622 0.7618360075 0 0.7789015238 4.7195304034 -0.5060366234 0 0.9559681987 3.843319844 -2.0220994295 0 -0.0296056695 1.0669447552 2.593551419 0 -3.3624678554 0.0122900269 -0.9089980252 0 1.9632708488 -2.8088274953 1.9401218314 0 -1.3642526383 3.5153759415 -0.0241997734 0 -1.4529929549 4.3131426549 -1.5990641606 0 -1.1866673692 2.5680976546 -1.5033512178 0 4.562528467 -0.685714709 -0.6388059146 0 -2.2301689634 2.192231797 2.608491141 0 4.4354951953 -4.0196876291 1.8830014105