Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization mefentrifluconazole CONF10 octanol EM64L-G16RevC.01 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 692 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H15ClF3N3O2)] C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 382.65970959999976 0 1 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615168/Gau-1106.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615168/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/CONF #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 mefentrifluconazole CONF10 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7322 1.3366 1.3364 1.3431 1.4065 0.9636 1.3614 1.3672 1.3345 1.4398 1.3351 1.3094 1.3108 1.3468 1.534 1.5495 1.5313 1.4088 1.395 1.0868 1.0903 1.0873 1.0908 1.0916 1.3939 1.5133 1.3808 1.0792 1.3848 1.0802 1.3808 1.0824 1.0792 1.0791 1.3892 1.3866 1.3856 1.0827 1.3859 1.0824 1.3864 1.0814 1.3856 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.5975 120.7917 122.3402 109.6972 127.7769 102.7191 102.5125 112.3192 104.0714 108.4457 109.9775 112.2541 109.4307 126.084 117.2947 116.5494 113.5477 107.1386 108.662 110.1364 109.7466 107.3971 113.6723 108.4294 111.4356 106.7159 108.2356 108.1141 120.2977 124.9544 114.7353 123.3979 119.8929 116.7068 121.0429 120.2217 118.7351 119.0286 120.3798 120.5903 122.8951 117.3855 119.6548 108.2712 105.4138 112.8407 104.9878 113.4313 111.2969 110.2283 122.9615 126.8049 114.8403 121.8053 123.3523 122.1988 117.1968 120.5269 119.6129 121.1509 119.235 119.8801 120.0836 120.035 119.6639 119.6242 120.7097 119.4608 119.7801 120.7573 119.5663 119.5851 120.8484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 78.3172 -162.7592 -46.3273 34.1265 -148.8102 44.6746 -138.5153 175.7909 0.388 -76.4218 161.7504 46.0031 98.0999 -23.728 -139.4752 -0.5539 -179.7675 -175.6391 5.1473 -0.1088 179.3902 0.4481 179.624 -0.2097 -179.6999 30.9969 -152.2073 -84.3998 92.396 153.5132 -29.691 -163.2489 -43.1049 74.9279 -42.7381 77.4058 -164.5613 81.0095 -158.8465 -40.8137 -165.2388 -46.7419 72.1331 70.0781 -171.425 -52.55 -52.3193 66.1776 -174.9474 177.489 -3.8702 0.6721 179.3129 -176.2981 3.1239 0.8075 -179.7706 -1.8269 177.9556 179.3995 -0.8179 -72.8851 50.709 168.838 105.8228 -130.583 -12.454 -1.1408 179.273 179.4202 -0.166 178.4952 1.4958 -1.2906 -178.2899 -177.1973 -0.0347 2.3879 179.5505 177.3255 -2.2764 0.6194 -178.9824 -176.7959 2.7902 0.0704 179.6565 -0.6426 179.8933 178.9669 -0.4972 -0.7284 179.7479 179.6853 0.1617 -179.8578 -0.0182 -0.3997 179.4399 -179.4539 0.7066 0.065 -179.7745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 719 A 692 A 1109 719 2698.8393686226 42 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= 692 RedAO= T EigKep= 1.04D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.09D-07 NBFU= 689 Berny optimization. local minimum Step number 24 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00327 0.00390 0.00560 0.00755 0.00933 0.01189 0.01462 0.01664 0.01912 0.02193 0.02234 0.02248 0.02254 0.02261 0.02270 0.02271 0.02274 0.02276 0.02278 0.02285 0.02307 0.02342 0.02351 0.02443 0.02598 0.02643 0.02667 0.04017 0.04538 0.04784 0.05107 0.05223 0.05418 0.05884 0.06122 0.07434 0.08287 0.09996 0.10731 0.11470 0.13331 0.14881 0.15702 0.15973 0.15988 0.16000 0.16000 0.16003 0.16005 0.16024 0.16058 0.16094 0.16314 0.16790 0.18517 0.18973 0.20565 0.21941 0.22313 0.22500 0.23087 0.23477 0.23766 0.23897 0.24572 0.24848 0.24998 0.25046 0.25316 0.25624 0.26144 0.26794 0.27164 0.27758 0.29328 0.30229 0.31382 0.32578 0.33608 0.34712 0.34752 0.34866 0.35400 0.35687 0.35702 0.35709 0.35781 0.35807 0.35826 0.36034 0.36111 0.36129 0.36401 0.40864 0.41080 0.43098 0.43408 0.43591 0.44046 0.46425 0.47207 0.47651 0.47889 0.47965 0.48065 0.48515 0.49256 0.49852 0.51357 0.52555 0.53998 0.54666 0.55574 0.56624 0.56768 0.58256 0.61385 0.64521 0.75290 -3.30978754e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.33922 2.56524 2.55737 2.57215 2.70387 1.82484 2.60605 2.62493 2.56998 2.74664 2.54340 2.49820 2.50435 2.57265 2.91372 2.94028 2.90081 2.67569 2.64968 2.05425 2.05991 2.05826 2.06360 2.06599 2.64347 2.86965 2.62220 2.04089 2.62573 2.04088 2.61989 2.04717 2.03866 2.04000 2.63327 2.62665 2.62984 2.04722 2.63329 2.04700 2.63123 2.04593 2.62804 2.04581 1.89358 2.08882 2.13517 1.90996 2.23603 1.79446 1.79576 1.95558 1.79413 1.88519 1.92789 1.96711 1.92604 2.19859 2.04994 2.03296 1.98729 1.87229 1.89432 1.90487 1.90525 1.89794 1.97228 1.88132 1.92798 1.88047 1.90118 1.89875 2.10498 2.17505 2.00298 2.15058 2.08455 2.04789 2.10624 2.09968 2.07727 2.07760 2.11242 2.09316 2.13948 2.04882 2.09377 1.87824 1.83311 1.97398 1.83048 1.98414 1.95197 1.92469 2.14214 2.21635 1.99988 2.12709 2.15620 2.11500 2.05197 2.11442 2.08474 2.09768 2.10077 2.08727 2.08760 2.10831 2.08013 2.09843 2.10458 2.07821 2.09940 2.10556 2.08020 2.08143 2.12155 1.22226 -2.99093 -0.95459 0.56402 -2.62849 0.92853 -2.27662 3.08437 0.00595 -1.38018 2.79348 0.74558 1.68567 -0.42386 -2.47176 -0.00671 3.13562 -3.08046 0.06188 -0.00343 3.13172 0.00428 -3.13809 -0.00042 -3.13545 0.54191 -2.66468 -1.44711 1.62948 2.67264 -0.53395 -2.93295 -0.84172 1.23054 -0.84365 1.24757 -2.96335 1.34325 -2.84872 -0.77645 -2.91462 -0.83868 1.23373 1.19861 -3.00863 -0.93622 -0.96584 1.11010 -3.10068 3.09637 -0.06624 0.01922 3.13979 -3.08588 0.03532 -0.00306 3.11815 -0.02587 3.11871 3.13478 -0.00383 -1.25941 0.88938 2.95839 1.86225 -2.27214 -0.20313 -0.00689 3.13079 -3.12849 0.00918 3.10487 0.01546 -0.03967 -3.12908 -3.09134 0.00074 0.05413 -3.13699 3.08474 -0.05658 0.00897 -3.13235 -3.07945 0.06101 -0.00138 3.13907 -0.00879 -3.14087 3.13253 0.00045 -0.00620 -3.14157 3.13654 0.00118 -3.13921 0.00122 -0.00716 3.13326 -3.13643 0.00633 -0.00109 -3.14151 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 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0.00005 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00003 -0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00004 0.00003 0.00005 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00005 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.33922 2.56526 2.55737 2.57215 2.70388 1.82484 2.60606 2.62493 2.56997 2.74665 2.54340 2.49820 2.50435 2.57264 2.91373 2.94026 2.90081 2.67570 2.64967 2.05425 2.05991 2.05825 2.06360 2.06599 2.64348 2.86963 2.62221 2.04089 2.62573 2.04088 2.61989 2.04717 2.03866 2.04000 2.63327 2.62665 2.62984 2.04722 2.63329 2.04700 2.63123 2.04593 2.62804 2.04581 1.89358 2.08883 2.13519 1.90996 2.23601 1.79446 1.79576 1.95558 1.79413 1.88516 1.92790 1.96714 1.92602 2.19856 2.04997 2.03296 1.98727 1.87227 1.89433 1.90490 1.90525 1.89795 1.97229 1.88132 1.92796 1.88047 1.90119 1.89875 2.10498 2.17507 2.00296 2.15058 2.08454 2.04789 2.10624 2.09968 2.07726 2.07759 2.11243 2.09316 2.13948 2.04882 2.09377 1.87825 1.83311 1.97396 1.83048 1.98417 1.95196 1.92469 2.14214 2.21635 1.99988 2.12708 2.15620 2.11500 2.05197 2.11442 2.08473 2.09768 2.10078 2.08727 2.08760 2.10832 2.08013 2.09843 2.10458 2.07820 2.09941 2.10556 2.08020 2.08143 2.12156 1.22226 -2.99093 -0.95461 0.56402 -2.62849 0.92851 -2.27664 3.08433 0.00593 -1.38015 2.79350 0.74560 1.68567 -0.42386 -2.47176 -0.00672 3.13563 -3.08044 0.06191 -0.00339 3.13171 0.00431 -3.13808 -0.00046 -3.13545 0.54195 -2.66467 -1.44708 1.62950 2.67267 -0.53394 -2.93294 -0.84173 1.23056 -0.84364 1.24756 -2.96333 1.34329 -2.84869 -0.77640 -2.91460 -0.83864 1.23375 1.19863 -3.00860 -0.93621 -0.96584 1.11012 -3.10068 3.09638 -0.06626 0.01924 3.13980 -3.08591 0.03530 -0.00310 3.11811 -0.02586 3.11873 3.13480 -0.00380 -1.25945 0.88937 2.95838 1.86221 -2.27217 -0.20315 -0.00686 3.13082 -3.12848 0.00921 3.10484 0.01544 -0.03970 -3.12911 -3.09133 0.00074 0.05413 -3.13699 3.08473 -0.05659 0.00897 -3.13235 -3.07945 0.06101 -0.00138 3.13908 -0.00879 -3.14085 3.13253 0.00047 -0.00620 -3.14156 3.13654 0.00118 -3.13920 0.00122 -0.00717 3.13325 -3.13644 0.00633 -0.00109 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000221 0.000047 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.205685e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.767 1.3575 1.3533 1.3611 1.4308 0.9657 1.3791 1.3891 1.36 1.4535 1.3459 1.322 1.3252 1.3614 1.5419 1.5559 1.535 1.4159 1.4021 1.0871 1.0901 1.0892 1.092 1.0933 1.3989 1.5186 1.3876 1.08 1.3895 1.08 1.3864 1.0833 1.0788 1.0795 1.3935 1.39 1.3917 1.0833 1.3935 1.0832 1.3924 1.0827 1.3907 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.4941 119.6804 122.3365 109.4325 128.1152 102.8152 102.8894 112.0467 102.7962 108.0135 110.4601 112.7071 110.3538 125.9699 117.453 116.4799 113.8634 107.2744 108.5367 109.1409 109.1628 108.7442 113.003 107.7916 110.4651 107.7431 108.9295 108.7905 120.6066 124.6213 114.7622 123.2191 119.4357 117.3354 120.6785 120.3026 119.0186 119.0375 121.033 119.9291 122.583 117.3888 119.964 107.6152 105.0293 113.1005 104.8786 113.6831 111.8398 110.2767 122.7358 126.9874 114.5848 121.8732 123.5409 121.1805 117.5694 121.1476 119.4466 120.188 120.3653 119.5916 119.6109 120.7975 119.1827 120.2312 120.5838 119.0725 120.287 120.6395 119.1869 119.257 121.556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 70.0305 -171.3679 -54.6938 32.3161 -150.6013 53.2006 -130.4405 176.7213 0.3408 -79.0785 160.0545 42.7185 96.5818 -24.2852 -141.6213 -0.3846 179.6577 -176.4971 3.5452 -0.1963 179.4346 0.2451 -179.7995 -0.0242 -179.6481 31.0492 -152.675 -82.9133 93.3625 153.1312 -30.593 -168.0454 -48.2273 70.5048 -48.3376 71.4806 -169.7874 76.9625 -163.2194 -44.4873 -166.9955 -48.0525 70.6874 68.6753 -172.3817 -53.6417 -55.3388 63.6041 -177.6559 177.4091 -3.7956 1.1013 179.8966 -176.8081 2.0235 -0.1751 178.6566 -1.4822 178.689 179.6095 -0.2193 -72.159 50.958 169.5033 106.6992 -130.1838 -11.6385 -0.3949 179.3808 -179.2495 0.5262 177.8959 0.886 -2.2731 -179.2831 -177.1205 0.0421 3.1013 -179.7361 176.7426 -3.2417 0.5141 -179.4702 -176.4394 3.4955 -0.0793 179.8557 -0.5036 -179.9584 179.4807 0.0259 -0.3553 -179.9985 179.7106 0.0674 -179.8633 0.0697 -0.4105 179.5225 -179.7041 0.3629 -0.0622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0511344064 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.935478 0.000000 8.713425 2.166216 0.000000 7.014721 2.131871 2.125604 0.000000 10.726042 2.722264 2.702667 4.202214 0.000000 5.855565 5.600272 5.828475 4.792384 6.465770 0.000000 10.051784 5.285067 3.934797 5.381293 3.624435 5.943801 0.000000 10.803859 6.350974 5.210244 6.559432 4.470153 6.345706 1.334512 0.000000 9.127994 6.679762 5.233284 6.150077 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AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.920722 0.000000 8.698605 2.187692 0.000000 6.969402 2.157225 2.151750 0.000000 10.727404 2.695812 2.707111 4.213138 0.000000 5.909780 5.646835 5.868946 4.830786 6.505361 0.000000 10.229778 5.355220 3.995923 5.502264 3.660351 6.091972 0.000000 11.139089 6.470249 5.304822 6.752793 4.519696 6.655845 1.359974 0.000000 9.512731 6.861878 5.401423 6.414342 5.681912 5.827094 2.191810 2.257999 0.000000 10.363229 3.480508 3.114932 4.505734 1.430827 5.742033 2.522547 3.259387 4.458087 0.000000 8.989109 3.190566 3.048245 3.722128 2.465939 4.206408 2.915273 3.721594 4.222243 1.541875 0.000000 10.548161 4.336721 3.115679 4.909632 2.335452 6.428359 1.453458 2.465090 3.604632 1.555927 2.544697 0.000000 11.537233 4.667578 4.628144 5.919837 2.400423 6.423528 3.185253 3.294666 5.016537 1.535040 2.561449 2.537462 0.000000 7.853206 2.401306 2.405904 2.386739 2.989917 3.700098 3.813267 4.845134 4.844363 2.635679 1.415916 3.396670 3.874418 0.000000 8.997115 4.444860 4.366603 4.766510 3.696842 3.632876 3.198165 3.573716 3.943128 2.517300 1.402149 3.369100 2.872832 2.396099 0.000000 6.665072 3.322380 3.491883 2.623447 4.366920 2.428219 4.705599 5.630961 5.188271 3.900296 2.445103 4.605005 4.966604 1.398866 2.753906 0.000000 7.995187 5.019178 5.053784 4.904707 4.885365 2.362824 4.216066 4.573851 4.348666 3.827079 2.454239 4.582188 4.236560 2.795708 1.387611 2.403532 0.000000 6.748412 4.554571 4.692647 4.004366 5.150104 1.379061 4.871258 5.514846 4.960632 4.366071 2.828976 5.089472 5.114760 2.422992 2.390618 1.389476 1.386387 0.000000 8.041159 1.357464 1.353299 1.361123 2.869794 4.884102 4.496888 5.706218 5.751379 3.185393 2.598853 3.730353 4.596097 1.518555 3.834849 2.458117 4.308942 3.762159 0.000000 9.209525 5.659687 4.099911 5.278765 4.542162 5.567025 1.345911 2.208833 1.325247 3.461348 3.311048 2.517728 4.327743 3.831262 3.451670 4.406167 4.073373 4.509084 4.554494 0.000000 10.695194 7.228492 5.949141 7.162890 5.599027 6.465786 2.096366 1.321990 1.361388 4.287609 4.361546 3.498388 4.436169 5.315986 3.952138 5.825990 4.604250 5.513069 6.292705 2.101088 0.000000 4.522680 6.011971 6.090938 4.732143 7.239023 1.389053 6.791567 7.500451 6.368564 6.601474 5.079136 7.126414 7.484351 4.269851 4.749099 2.892046 3.588216 2.393392 5.152318 6.070389 7.223231 0.000000 4.025592 6.251529 5.856262 4.650042 7.375553 2.423938 6.473357 7.258257 5.803942 6.710171 5.284652 6.932641 7.744532 4.441165 5.084233 3.231868 4.087645 2.991387 5.174548 5.538399 6.852207 1.393467 0.000000 4.025937 6.639987 7.021019 5.367958 8.190983 2.376686 8.107087 8.832266 7.757905 7.690429 6.165094 8.336661 8.548312 5.252727 5.882891 3.859529 4.707812 3.498748 5.964411 7.429834 8.594320 1.389963 2.424337 0.000000 2.731457 7.067358 6.607944 5.214056 8.437200 3.684913 7.578675 8.431054 6.825734 7.885281 6.509725 8.011477 9.012085 5.532754 6.430621 4.366899 5.473633 4.328980 6.000966 6.554609 7.977232 2.405230 1.391651 2.796679 0.000000 2.731025 7.421847 7.668104 5.872604 9.166329 3.656006 9.020309 9.823935 8.553701 8.741466 7.249120 9.260267 9.717454 6.210436 7.083697 4.856541 5.954543 4.698235 6.702681 8.221050 9.519783 2.405554 2.798909 1.393476 2.428896 0.000000 1.767040 7.600112 7.466721 5.787425 9.259794 4.142956 8.770943 9.629345 8.131585 8.809738 7.379484 9.098649 9.906268 6.312288 7.298744 5.047272 6.253988 5.012078 6.702198 7.824252 9.231488 2.755641 2.401059 2.399820 1.392387 1.390698 0.000000 10.063374 3.938040 2.298601 4.260130 2.462111 6.503009 2.057327 3.302847 3.910186 2.170667 2.864988 1.087060 3.455479 3.259992 3.915858 4.474680 4.970907 5.197278 3.212188 2.644144 4.131156 7.007693 6.687366 8.183923 7.634112 8.981881 8.720322 0.000000 11.620141 5.018889 3.872748 5.816405 2.650264 7.468279 2.075604 2.651683 4.218490 2.173155 3.477160 1.090057 2.647286 4.400035 4.230703 5.654355 5.518835 6.122072 4.602662 3.290317 3.850759 8.205643 8.017719 9.410389 9.089662 10.346041 10.184904 1.769598 0.000000 11.645776 5.528850 5.270591 6.526786 3.360083 6.392093 2.913319 2.610726 4.448376 2.202134 2.919517 2.780087 1.089184 4.329594 2.769104 5.255914 4.069131 5.153708 5.262918 4.028023 3.670261 7.508495 7.724008 8.645889 9.031676 9.836880 9.990278 3.823437 2.886879 0.000000 12.451082 5.096811 4.990601 6.517341 2.526401 7.482154 3.623552 3.670085 5.617768 2.138509 3.479494 2.769128 1.092009 4.693156 3.944884 5.893441 5.318414 6.154375 5.160652 4.896984 4.937893 8.503563 8.711143 9.563725 9.942234 10.703489 10.856387 3.650003 2.443469 1.761744 0.000000 11.575025 4.609828 5.054346 6.035984 2.747220 6.252108 4.133888 4.237887 5.812769 2.173737 2.767210 3.493866 1.093274 3.970767 2.933154 4.933995 4.155376 5.014291 4.749796 5.155164 5.273172 7.391090 7.843233 8.333731 9.135277 9.565293 9.905688 4.303153 3.689879 1.775995 1.776750 0.000000 9.954978 5.250195 5.110165 5.762910 3.995146 4.475081 3.125417 3.086071 3.891734 2.678414 2.149609 3.434832 2.477727 3.383744 1.079995 3.833420 2.113805 3.354224 4.734424 3.620902 3.538173 5.661826 5.984816 6.800987 7.347529 8.030469 8.248894 4.222115 4.092333 2.025326 3.526707 2.598868 0.000000 5.848531 3.437858 3.708946 2.208938 5.041679 2.665246 5.573818 6.585963 5.967977 4.785928 3.424493 5.415879 5.940887 2.155865 3.833777 1.079986 3.375379 2.133750 2.618201 5.158183 6.735102 2.623005 2.920130 3.348396 3.802920 4.148614 4.320902 5.113032 6.463291 6.295587 6.816689 5.888321 4.913169 0.000000 10.918106 2.586652 3.307814 4.423612 0.965665 6.506403 4.428890 5.172583 6.382392 1.963757 2.711189 3.197201 2.513293 3.185567 3.822854 4.457367 4.944068 5.198635 3.122491 5.302395 6.248016 7.309227 7.618938 8.150615 8.705833 9.182252 9.415790 3.403492 3.483930 3.566938 2.681065 2.456899 4.120943 5.111841 0.000000 8.303214 6.078546 6.113445 5.946996 5.819369 2.577819 4.813892 4.906416 4.610606 4.672282 3.432549 5.369147 4.827209 3.878981 2.156144 3.385215 1.083317 2.143437 5.391638 4.632593 4.752508 3.871737 4.438513 4.926333 5.818543 6.200470 6.556934 5.858708 6.238781 4.462392 5.909901 4.699730 2.442241 4.267299 5.849745 0.000000 8.415656 5.197899 3.469886 4.495898 4.554755 5.323580 2.132059 3.235533 2.154166 3.706393 3.364489 2.836976 4.855353 3.470213 3.754766 3.970084 4.216667 4.310410 3.972416 1.078811 3.159125 5.612493 4.949488 6.933523 5.841518 7.602437 7.113719 2.549312 3.724105 4.752889 5.434866 5.609987 4.194468 4.546717 5.328261 4.912102 0.000000 11.345979 8.229659 7.019842 8.184012 6.533965 7.047090 3.137269 2.102422 2.154716 5.191442 5.258858 4.487596 5.107857 6.266374 4.656937 6.686178 5.195791 6.209715 7.318752 3.143463 1.079522 7.850369 7.508720 9.209033 8.635775 10.152392 9.881835 5.180077 4.722870 4.200106 5.576437 5.884441 4.086107 7.612898 7.130559 5.133936 4.173048 0.000000 4.884158 6.092379 5.391182 4.571513 6.865297 2.669964 5.551410 6.314844 4.752452 6.087343 4.750857 6.137820 7.126372 4.077762 4.535955 3.090389 3.686213 2.833558 4.897395 4.537338 5.848458 2.152570 1.083343 3.402986 2.152807 3.882193 3.388082 5.918828 7.206470 7.030316 8.065982 7.351113 5.370607 3.062178 7.215799 4.068963 3.978955 6.514927 0.000000 4.889715 6.770718 7.448205 5.790455 8.332029 2.585187 8.534110 9.194998 8.329209 7.866275 6.346846 8.686320 8.589791 5.517268 5.996630 4.164734 4.811765 3.712826 6.279743 7.992470 9.038747 2.143195 3.399484 1.083228 3.879767 2.158901 3.389647 8.617719 9.731640 8.715620 9.614315 8.240515 6.868940 3.749508 8.168811 4.955964 7.579546 9.624039 4.287738 0.000000 2.870668 7.517643 6.766634 5.552406 8.780604 4.569147 7.650999 8.527399 6.753753 8.226187 6.954227 8.151571 9.417996 6.005130 6.946024 4.994492 6.102543 5.050322 6.361609 6.520503 7.998579 3.389911 2.150824 3.879317 1.082658 3.408296 2.155202 7.696214 9.201299 9.409317 10.298123 9.653924 7.827649 4.468811 9.151067 6.466928 5.745259 8.655381 2.484402 4.962419 0.000000 2.871605 8.094142 8.514798 6.609276 9.986624 4.526975 10.042977 10.849015 9.625661 9.633506 8.143615 10.225935 10.583981 7.077734 7.989858 5.735776 6.852113 5.602161 7.495097 9.278015 10.571127 3.389639 3.881493 2.153004 3.408888 1.082594 2.154211 9.940315 11.305853 10.741545 11.567045 10.361717 8.934968 4.979261 9.936547 7.067019 8.653786 11.196554 4.964781 2.494085 4.300899 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2955962 0.0944610 0.0851181 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= 706 705 706 706 706 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2672.5430676896 42 42 42 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 -0.0503919048 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 719 A 692 A 692 1109 719 102 102 2657.1477444548 42 42 42 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 -0.0498962182 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 719 A 692 A 692 1109 719 102 102 2684.3676104042 42 42 42 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 -0.0506212983 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 719 A 692 A 692 1109 719 102 102 2677.4361759229 42 42 42 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 -0.0505081870 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 719 A 692 A 692 1109 719 102 102 2676.3051246220 42 42 42 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 -0.0509614532 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 719 A 692 A 692 1109 719 102 102 2666.5184136371 42 42 42 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 -0.0504020794 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 719 A 692 A 692 1109 719 102 102 2668.8560096167 42 42 42 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 -0.0505111211 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 719 A 692 A 692 1109 719 102 102 2670.8630351927 42 42 42 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 -0.0505980279 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 719 A 692 A 692 1109 719 102 102 2668.9729725409 42 42 42 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 -0.0505782958 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 719 A 692 A 692 1109 719 102 102 2669.4491777177 42 42 42 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 -0.0505863298 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 719 A 692 A 692 1109 719 102 102 2669.8394939498 42 42 42 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 -0.0506120614 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 719 A 692 A 692 1109 719 102 102 2669.7928795498 42 42 42 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 -0.0506116343 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 719 A 692 A 692 1109 719 102 102 2669.5950531363 42 42 42 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 -0.0506106706 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 719 A 692 A 692 1109 719 102 102 2669.5607181292 42 42 42 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 -0.0506128989 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 719 A 692 A 692 1109 719 102 102 2669.6528189918 42 42 42 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 -0.0506144006 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 719 A 692 A 692 1109 719 102 102 2669.8174727221 42 42 42 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 -0.0506175752 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 719 A 692 A 692 1109 719 102 102 2670.0094386998 42 42 42 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 -0.0506234930 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 719 A 692 A 692 1109 719 102 102 2670.3430101490 42 42 42 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 -0.0506265228 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 719 A 692 A 692 1109 719 102 102 2670.7968598494 42 42 42 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 -0.0506336805 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 719 A 692 A 692 1109 719 102 102 2671.1759118213 42 42 42 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 -0.0506298897 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 719 A 692 A 692 1109 719 102 102 2671.3406268868 42 42 42 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 -0.0506308634 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 719 A 692 A 692 1109 719 102 102 2671.2599332864 42 42 42 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 -0.0506271602 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 719 A 692 A 692 1109 719 102 102 2671.3004796065 42 42 42 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 -0.0506269539 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= 692 RedAO= T EigKep= 1.21D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.87D-07 NBFU= 689 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= 705 704 704 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.24446197187 -1769.47975129324 -0.235289321369 -1769.78745829310 -0.307706999866 -1769.80774048803 -0.020282194925 -1769.81684771906 -0.009107231032 -1769.81740340528 -0.000555686216 -1769.81746212918 -0.000058723907 -1769.81746543565 -0.000003306472 -1769.81746573548 -0.000000299829 -1769.81746577610 -0.000000040613 -1769.81746577963 -0.000000003534 -1769.81746578023 -0.000000000600 -1769.81746578059 -0.000000000361 -1769.81746578036 0.000000000232 -1769.81746578071 -0.000000000347 -1769.81746578 15 1.764548968092e+03 -9.557738490905e+03 3.324586162068e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 9.49314030e-01 2.55938266e-01 1.36360832e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010791137 -0.004866538 0.009814649 0.011298059 -0.011188278 -0.006104915 0.009494667 0.007862748 0.010514480 -0.011547405 -0.009106417 0.008330510 0.007857268 -0.009807546 0.005544922 -0.003323612 0.002091056 -0.011533001 0.004794008 -0.008931483 0.005986249 0.011477656 0.008112932 -0.012596502 -0.013898642 0.006185835 0.003178795 -0.004329986 0.008989304 -0.004428237 0.001799341 -0.001204841 -0.000860244 0.006885737 -0.002234495 0.005636779 0.003414395 0.002278917 -0.004838231 -0.001071449 0.000540848 -0.000979515 0.001583170 0.003839130 -0.004100081 -0.002588212 -0.004521257 0.002004489 -0.000990757 0.002809924 -0.003713915 0.006617753 0.002309125 0.001785758 -0.006017372 0.009271982 -0.008161441 -0.003559989 -0.011759894 0.012536667 -0.005595076 0.015166880 -0.007454514 -0.004979197 -0.003463247 0.005241239 0.002336006 0.004219610 0.002318391 -0.000700012 -0.001792808 -0.004403390 0.000596460 0.002491132 0.004297283 -0.002984387 -0.003711686 -0.002197825 0.005351629 0.002420191 -0.005019496 -0.001183062 -0.002656485 -0.000292596 0.000478416 -0.000060678 -0.001212157 -0.001611858 0.000827109 0.000659001 0.001162778 -0.000620428 0.001734249 -0.000811214 -0.001905888 -0.000252353 0.000667449 0.000497102 0.000887072 0.000145058 0.000339490 0.000212605 0.000317964 -0.002106216 -0.000626295 -0.001543263 -0.000155021 -0.000146339 0.000441669 -0.000412095 -0.000566688 -0.000076183 0.000445853 -0.000360234 0.001190116 -0.000045183 -0.001375370 0.001203097 0.000454758 -0.000876722 -0.000609749 0.000133191 0.001141318 -0.000900132 -0.000736635 0.000275605 0.015166880 0.005362899 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.82234472693 -1769.82235340842 -0.000008681490 -1769.82235338766 0.000000020762 -1769.82235351650 -0.000000128836 -1769.82235351745 -0.000000000950 -1769.82235351832 -0.000000000877 -1769.82235351832 0.000000000003 -1769.82235351838 -0.000000000064 -1769.82235351834 0.000000000039 -1769.82235352 9 1.763764158105e+03 -9.501858353749e+03 3.297023913133e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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) PT294846.200S Thu Aug 26 18:52:19 2021 6.05226357e-01 2.53439920e-01 1.41897870e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.8223535 6.152E-9 3.856E-6 -2.4531456,-6.2087705,8.6619161,1.6957221,-1.2943776,3.2832172 C01 [X(C18H15Cl1F3N3O2)] 0.5695452 -0.1942794 -1.4428808 0.000000131 -0.000001722 0.000002984 0.000004221 -0.000007507 -0.000010018 0.000000111 -0.000004035 -0.000003246 -0.000000027 -0.000001370 -0.000004536 0.000006433 -0.000003252 -0.000002300 -0.000004476 0.000001680 0.000001352 -0.000003049 0.000011275 -0.000004414 -0.000001755 -0.000001018 0.000006819 0.000010168 -0.000002158 0.000004069 -0.000010301 0.000004683 -0.000001996 -0.000000177 0.000008189 -0.000008346 0.000005031 -0.000012922 -0.000004031 0.000004734 0.000006678 0.000002441 0.000004750 -0.000008563 0.000006565 -0.000002776 0.000001010 0.000001712 -0.000001012 -0.000000804 -0.000001149 -0.000003364 0.000002869 0.000000591 0.000003396 0.000002091 0.000000271 -0.000005639 0.000011462 0.000000696 0.000000141 -0.000000564 -0.000002296 -0.000003489 -0.000008672 0.000004084 -0.000001424 0.000002671 0.000000728 0.000002304 0.000000465 -0.000000352 -0.000001576 0.000001007 0.000000237 -0.000000307 -0.000001639 0.000003938 -0.000003106 -0.000001476 0.000001711 0.000002001 0.000000538 -0.000000193 0.000001192 -0.000000837 0.000000913 0.000000565 -0.000001994 -0.000001558 0.000002532 -0.000000752 -0.000000594 -0.000000737 0.000001092 -0.000003547 -0.000002660 0.000000337 -0.000000818 -0.000003480 0.000001494 0.000002048 -0.000000846 0.000000599 -0.000000518 -0.000000187 -0.000000385 -0.000004626 -0.000001518 0.000001799 0.000001597 0.000001516 -0.000002559 0.000002226 0.000001620 0.000000597 0.000004098 0.000001371 -0.000000777 0.000002193 -0.000000920 0.000003220 -0.000000015 0.000001167 -0.000002131 0.000002422 -0.000000557 0.000001380 0.000000858 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization mefentrifluconazole CONF10 octanol EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization mefentrifluconazole CONF10 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/mefentrifluconazole/octanol/CONF10/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 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.767 1.3575 1.3533 1.3611 1.4308 0.9657 1.3791 1.3891 1.36 1.4535 1.3459 1.322 1.3252 1.3614 1.5419 1.5559 1.535 1.4159 1.4021 1.0871 1.0901 1.0892 1.092 1.0933 1.3989 1.5186 1.3876 1.08 1.3895 1.08 1.3864 1.0833 1.0788 1.0795 1.3935 1.39 1.3917 1.0833 1.3935 1.0832 1.3924 1.0827 1.3907 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.4941 119.6804 122.3365 109.4325 128.1152 102.8152 102.8894 112.0467 102.7962 108.0135 110.4601 112.7071 110.3538 125.9699 117.453 116.4799 113.8634 107.2744 108.5367 109.1409 109.1628 108.7442 113.003 107.7916 110.4651 107.7431 108.9295 108.7905 120.6066 124.6213 114.7622 123.2191 119.4357 117.3354 120.6785 120.3026 119.0186 119.0375 121.033 119.9291 122.583 117.3888 119.964 107.6152 105.0293 113.1005 104.8786 113.6831 111.8398 110.2767 122.7358 126.9874 114.5848 121.8732 123.5409 121.1805 117.5694 121.1476 119.4466 120.188 120.3653 119.5916 119.6109 120.7975 119.1827 120.2312 120.5838 119.0725 120.287 120.6395 119.1869 119.257 121.556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 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178.689 179.6095 -0.2193 -72.159 50.958 169.5033 106.6992 -130.1838 -11.6385 -0.3949 179.3808 -179.2495 0.5262 177.8959 0.886 -2.2731 -179.2831 -177.1205 0.0421 3.1013 -179.7361 176.7426 -3.2417 0.5141 -179.4702 -176.4394 3.4955 -0.0793 179.8557 -0.5036 -179.9584 179.4807 0.0259 -0.3553 -179.9985 179.7106 0.0674 -179.8633 0.0697 -0.4105 179.5225 -179.7041 0.3629 -0.0622 -179.9952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00354 0.00402 0.00502 0.00507 0.00570 0.00878 0.00940 0.01223 0.01638 0.01702 0.01736 0.01769 0.01837 0.01999 0.02106 0.02140 0.02377 0.02406 0.02493 0.02626 0.02647 0.02738 0.02888 0.02970 0.02985 0.03072 0.03668 0.04295 0.04457 0.04622 0.05121 0.05202 0.05794 0.05892 0.07189 0.07330 0.08017 0.08526 0.10836 0.10881 0.11000 0.11307 0.11510 0.11615 0.11670 0.11942 0.12210 0.12318 0.12359 0.12725 0.12772 0.14437 0.14826 0.15403 0.16175 0.17351 0.17459 0.17598 0.17844 0.18341 0.18931 0.19249 0.19475 0.20132 0.21440 0.21587 0.22186 0.22862 0.23310 0.23742 0.24255 0.24657 0.24898 0.25523 0.25772 0.27949 0.28384 0.29425 0.29830 0.30493 0.30863 0.32210 0.33180 0.33502 0.33912 0.34138 0.34351 0.34817 0.35416 0.35811 0.35913 0.36049 0.36128 0.36208 0.36275 0.36410 0.36677 0.36878 0.37216 0.38306 0.39317 0.40405 0.40859 0.41233 0.43205 0.44660 0.45137 0.46475 0.46742 0.46793 0.47512 0.48673 0.49830 0.50939 0.51527 0.51707 0.53167 0.55678 0.90095 Angle between quadratic step and forces= 62.02 degrees. 1 2 0.00007671 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.33922 2.56524 2.55737 2.57215 2.70387 1.82484 2.60605 2.62493 2.56998 2.74664 2.54340 2.49820 2.50435 2.57265 2.91372 2.94028 2.90081 2.67569 2.64968 2.05425 2.05991 2.05826 2.06360 2.06599 2.64347 2.86965 2.62220 2.04089 2.62573 2.04088 2.61989 2.04717 2.03866 2.04000 2.63327 2.62665 2.62984 2.04722 2.63329 2.04700 2.63123 2.04593 2.62804 2.04581 1.89358 2.08882 2.13517 1.90996 2.23603 1.79446 1.79576 1.95558 1.79413 1.88519 1.92789 1.96711 1.92604 2.19859 2.04994 2.03296 1.98729 1.87229 1.89432 1.90487 1.90525 1.89794 1.97228 1.88132 1.92798 1.88047 1.90118 1.89875 2.10498 2.17505 2.00298 2.15058 2.08455 2.04789 2.10624 2.09968 2.07727 2.07760 2.11242 2.09316 2.13948 2.04882 2.09377 1.87824 1.83311 1.97398 1.83048 1.98414 1.95197 1.92469 2.14214 2.21635 1.99988 2.12709 2.15620 2.11500 2.05197 2.11442 2.08474 2.09768 2.10077 2.08727 2.08760 2.10831 2.08013 2.09843 2.10458 2.07821 2.09940 2.10556 2.08020 2.08143 2.12155 1.22226 -2.99093 -0.95459 0.56402 -2.62849 0.92853 -2.27662 3.08437 0.00595 -1.38018 2.79348 0.74558 1.68567 -0.42386 -2.47176 -0.00671 3.13562 -3.08046 0.06188 -0.00343 3.13172 0.00428 -3.13809 -0.00042 -3.13545 0.54191 -2.66468 -1.44711 1.62948 2.67264 -0.53395 -2.93295 -0.84172 1.23054 -0.84365 1.24757 -2.96335 1.34325 -2.84872 -0.77645 -2.91462 -0.83868 1.23373 1.19861 -3.00863 -0.93622 -0.96584 1.11010 -3.10068 3.09637 -0.06624 0.01922 3.13979 -3.08588 0.03532 -0.00306 3.11815 -0.02587 3.11871 3.13478 -0.00383 -1.25941 0.88938 2.95839 1.86225 -2.27214 -0.20313 -0.00689 3.13079 -3.12849 0.00918 3.10487 0.01546 -0.03967 -3.12908 -3.09134 0.00074 0.05413 -3.13699 3.08474 -0.05658 0.00897 -3.13235 -3.07945 0.06101 -0.00138 3.13907 -0.00879 -3.14087 3.13253 0.00045 -0.00620 -3.14157 3.13654 0.00118 -3.13921 0.00122 -0.00716 3.13326 -3.13643 0.00633 -0.00109 -3.14151 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00000 0.00003 0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00004 0.00000 -0.00000 0.00003 0.00001 -0.00004 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00003 0.00000 0.00003 0.00002 -0.00010 -0.00010 -0.00006 -0.00001 0.00006 0.00003 0.00005 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00006 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00003 0.00005 0.00004 0.00007 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00002 -0.00000 0.00003 0.00001 -0.00003 -0.00003 -0.00005 -0.00004 0.00001 0.00002 0.00003 0.00004 -0.00004 -0.00004 -0.00002 -0.00006 -0.00005 -0.00003 0.00002 0.00004 0.00002 0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00000 0.00003 0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00004 0.00000 -0.00000 0.00003 0.00001 -0.00004 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00003 0.00000 0.00003 0.00002 -0.00010 -0.00010 -0.00006 -0.00001 0.00006 0.00003 0.00005 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00006 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00003 0.00005 0.00004 0.00007 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00002 -0.00000 0.00003 0.00001 -0.00003 -0.00003 -0.00005 -0.00004 0.00001 0.00002 0.00003 0.00004 -0.00004 -0.00004 -0.00002 -0.00006 -0.00005 -0.00003 0.00002 0.00004 0.00002 0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 3.33923 2.56527 2.55735 2.57215 2.70390 1.82484 2.60606 2.62493 2.56996 2.74666 2.54340 2.49820 2.50434 2.57263 2.91372 2.94025 2.90081 2.67571 2.64967 2.05425 2.05991 2.05825 2.06359 2.06599 2.64348 2.86963 2.62221 2.04089 2.62573 2.04088 2.61989 2.04717 2.03866 2.04000 2.63327 2.62666 2.62985 2.04722 2.63329 2.04700 2.63123 2.04593 2.62804 2.04581 1.89358 2.08884 2.13519 1.90996 2.23600 1.79446 1.79576 1.95559 1.79413 1.88516 1.92790 1.96714 1.92603 2.19856 2.04997 2.03296 1.98726 1.87228 1.89432 1.90491 1.90525 1.89794 1.97230 1.88133 1.92794 1.88047 1.90118 1.89875 2.10497 2.17507 2.00297 2.15058 2.08455 2.04789 2.10624 2.09968 2.07726 2.07759 2.11243 2.09316 2.13948 2.04881 2.09377 1.87824 1.83310 1.97395 1.83048 1.98418 1.95197 1.92469 2.14215 2.21635 1.99988 2.12708 2.15621 2.11501 2.05197 2.11442 2.08473 2.09768 2.10077 2.08727 2.08759 2.10832 2.08013 2.09843 2.10458 2.07820 2.09941 2.10556 2.08020 2.08143 2.12156 1.22228 -2.99091 -0.95459 0.56405 -2.62846 0.92843 -2.27671 3.08431 0.00594 -1.38012 2.79351 0.74562 1.68567 -0.42388 -2.47177 -0.00673 3.13563 -3.08042 0.06194 -0.00340 3.13171 0.00430 -3.13809 -0.00045 -3.13545 0.54193 -2.66467 -1.44709 1.62949 2.67265 -0.53396 -2.93294 -0.84173 1.23056 -0.84363 1.24758 -2.96332 1.34330 -2.84867 -0.77638 -2.91463 -0.83866 1.23372 1.19860 -3.00862 -0.93623 -0.96588 1.11009 -3.10071 3.09639 -0.06625 0.01925 3.13980 -3.08592 0.03529 -0.00310 3.11810 -0.02586 3.11873 3.13481 -0.00379 -1.25946 0.88935 2.95838 1.86219 -2.27219 -0.20316 -0.00687 3.13083 -3.12847 0.00922 3.10483 0.01543 -0.03972 -3.12913 -3.09131 0.00076 0.05413 -3.13698 3.08473 -0.05659 0.00896 -3.13236 -3.07944 0.06102 -0.00137 3.13909 -0.00878 -3.14086 3.13254 0.00047 -0.00620 -3.14156 3.13654 0.00118 -3.13920 0.00122 -0.00717 3.13326 -3.13644 0.00632 -0.00110 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000277 0.000077 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.735184e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.767 1.3575 1.3533 1.3611 1.4308 0.9657 1.3791 1.3891 1.36 1.4535 1.3459 1.322 1.3252 1.3614 1.5419 1.5559 1.535 1.4159 1.4021 1.0871 1.0901 1.0892 1.092 1.0933 1.3989 1.5186 1.3876 1.08 1.3895 1.08 1.3864 1.0833 1.0788 1.0795 1.3935 1.39 1.3917 1.0833 1.3935 1.0832 1.3924 1.0827 1.3907 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 108.4941 119.6804 122.3365 109.4325 128.1152 102.8152 102.8894 112.0467 102.7962 108.0135 110.4601 112.7071 110.3538 125.9699 117.453 116.4799 113.8634 107.2744 108.5367 109.1409 109.1628 108.7442 113.003 107.7916 110.4651 107.7431 108.9295 108.7905 120.6066 124.6213 114.7622 123.2191 119.4357 117.3354 120.6785 120.3026 119.0186 119.0375 121.033 119.9291 122.583 117.3888 119.964 107.6152 105.0293 113.1005 104.8786 113.6831 111.8398 110.2767 122.7358 126.9874 114.5848 121.8732 123.5409 121.1805 117.5694 121.1476 119.4466 120.188 120.3653 119.5916 119.6109 120.7975 119.1827 120.2312 120.5838 119.0725 120.287 120.6395 119.1869 119.257 121.556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 70.0305 -171.3679 -54.6938 32.3161 -150.6013 53.2006 -130.4405 176.7213 0.3408 -79.0785 160.0545 42.7185 96.5818 -24.2852 -141.6213 -0.3846 179.6577 -176.4971 3.5452 -0.1963 179.4346 0.2451 -179.7995 -0.0242 -179.6481 31.0492 -152.675 -82.9133 93.3625 153.1312 -30.593 -168.0454 -48.2273 70.5048 -48.3376 71.4806 -169.7874 76.9625 -163.2194 -44.4873 -166.9955 -48.0525 70.6874 68.6753 -172.3817 -53.6417 -55.3388 63.6041 -177.6559 177.4091 -3.7956 1.1013 179.8966 -176.8081 2.0235 -0.1751 178.6566 -1.4822 178.689 179.6095 -0.2193 -72.159 50.958 169.5033 106.6992 -130.1838 -11.6385 -0.3949 179.3808 -179.2495 0.5262 177.8959 0.886 -2.2731 -179.2831 -177.1205 0.0421 3.1013 -179.7361 176.7426 -3.2417 0.5141 -179.4702 -176.4394 3.4955 -0.0793 179.8557 -0.5036 -179.9584 179.4807 0.0259 -0.3553 -179.9985 179.7106 0.0674 -179.8633 0.0697 -0.4105 179.5225 -179.7041 0.3629 -0.0622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2671.3004796065 42 42 42 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 -0.0506269539 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.920722 0.000000 8.698605 2.187692 0.000000 6.969402 2.157225 2.151750 0.000000 10.727404 2.695812 2.707111 4.213138 0.000000 5.909780 5.646835 5.868946 4.830786 6.505361 0.000000 10.229778 5.355220 3.995923 5.502264 3.660351 6.091972 0.000000 11.139089 6.470249 5.304822 6.752793 4.519696 6.655845 1.359974 0.000000 9.512731 6.861878 5.401423 6.414342 5.681912 5.827094 2.191810 2.257999 0.000000 10.363229 3.480508 3.114932 4.505734 1.430827 5.742033 2.522547 3.259387 4.458087 0.000000 8.989109 3.190566 3.048245 3.722128 2.465939 4.206408 2.915273 3.721594 4.222243 1.541875 0.000000 10.548161 4.336721 3.115679 4.909632 2.335452 6.428359 1.453458 2.465090 3.604632 1.555927 2.544697 0.000000 11.537233 4.667578 4.628144 5.919837 2.400423 6.423528 3.185253 3.294666 5.016537 1.535040 2.561449 2.537462 0.000000 7.853206 2.401306 2.405904 2.386739 2.989917 3.700098 3.813267 4.845134 4.844363 2.635679 1.415916 3.396670 3.874418 0.000000 8.997115 4.444860 4.366603 4.766510 3.696842 3.632876 3.198165 3.573716 3.943128 2.517300 1.402149 3.369100 2.872832 2.396099 0.000000 6.665072 3.322380 3.491883 2.623447 4.366920 2.428219 4.705599 5.630961 5.188271 3.900296 2.445103 4.605005 4.966604 1.398866 2.753906 0.000000 7.995187 5.019178 5.053784 4.904707 4.885365 2.362824 4.216066 4.573851 4.348666 3.827079 2.454239 4.582188 4.236560 2.795708 1.387611 2.403532 0.000000 6.748412 4.554571 4.692647 4.004366 5.150104 1.379061 4.871258 5.514846 4.960632 4.366071 2.828976 5.089472 5.114760 2.422992 2.390618 1.389476 1.386387 0.000000 8.041159 1.357464 1.353299 1.361123 2.869794 4.884102 4.496888 5.706218 5.751379 3.185393 2.598853 3.730353 4.596097 1.518555 3.834849 2.458117 4.308942 3.762159 0.000000 9.209525 5.659687 4.099911 5.278765 4.542162 5.567025 1.345911 2.208833 1.325247 3.461348 3.311048 2.517728 4.327743 3.831262 3.451670 4.406167 4.073373 4.509084 4.554494 0.000000 10.695194 7.228492 5.949141 7.162890 5.599027 6.465786 2.096366 1.321990 1.361388 4.287609 4.361546 3.498388 4.436169 5.315986 3.952138 5.825990 4.604250 5.513069 6.292705 2.101088 0.000000 4.522680 6.011971 6.090938 4.732143 7.239023 1.389053 6.791567 7.500451 6.368564 6.601474 5.079136 7.126414 7.484351 4.269851 4.749099 2.892046 3.588216 2.393392 5.152318 6.070389 7.223231 0.000000 4.025592 6.251529 5.856262 4.650042 7.375553 2.423938 6.473357 7.258257 5.803942 6.710171 5.284652 6.932641 7.744532 4.441165 5.084233 3.231868 4.087645 2.991387 5.174548 5.538399 6.852207 1.393467 0.000000 4.025937 6.639987 7.021019 5.367958 8.190983 2.376686 8.107087 8.832266 7.757905 7.690429 6.165094 8.336661 8.548312 5.252727 5.882891 3.859529 4.707812 3.498748 5.964411 7.429834 8.594320 1.389963 2.424337 0.000000 2.731457 7.067358 6.607944 5.214056 8.437200 3.684913 7.578675 8.431054 6.825734 7.885281 6.509725 8.011477 9.012085 5.532754 6.430621 4.366899 5.473633 4.328980 6.000966 6.554609 7.977232 2.405230 1.391651 2.796679 0.000000 2.731025 7.421847 7.668104 5.872604 9.166329 3.656006 9.020309 9.823935 8.553701 8.741466 7.249120 9.260267 9.717454 6.210436 7.083697 4.856541 5.954543 4.698235 6.702681 8.221050 9.519783 2.405554 2.798909 1.393476 2.428896 0.000000 1.767040 7.600112 7.466721 5.787425 9.259794 4.142956 8.770943 9.629345 8.131585 8.809738 7.379484 9.098649 9.906268 6.312288 7.298744 5.047272 6.253988 5.012078 6.702198 7.824252 9.231488 2.755641 2.401059 2.399820 1.392387 1.390698 0.000000 10.063374 3.938040 2.298601 4.260130 2.462111 6.503009 2.057327 3.302847 3.910186 2.170667 2.864988 1.087060 3.455479 3.259992 3.915858 4.474680 4.970907 5.197278 3.212188 2.644144 4.131156 7.007693 6.687366 8.183923 7.634112 8.981881 8.720322 0.000000 11.620141 5.018889 3.872748 5.816405 2.650264 7.468279 2.075604 2.651683 4.218490 2.173155 3.477160 1.090057 2.647286 4.400035 4.230703 5.654355 5.518835 6.122072 4.602662 3.290317 3.850759 8.205643 8.017719 9.410389 9.089662 10.346041 10.184904 1.769598 0.000000 11.645776 5.528850 5.270591 6.526786 3.360083 6.392093 2.913319 2.610726 4.448376 2.202134 2.919517 2.780087 1.089184 4.329594 2.769104 5.255914 4.069131 5.153708 5.262918 4.028023 3.670261 7.508495 7.724008 8.645889 9.031676 9.836880 9.990278 3.823437 2.886879 0.000000 12.451082 5.096811 4.990601 6.517341 2.526401 7.482154 3.623552 3.670085 5.617768 2.138509 3.479494 2.769128 1.092009 4.693156 3.944884 5.893441 5.318414 6.154375 5.160652 4.896984 4.937893 8.503563 8.711143 9.563725 9.942234 10.703489 10.856387 3.650003 2.443469 1.761744 0.000000 11.575025 4.609828 5.054346 6.035984 2.747220 6.252108 4.133888 4.237887 5.812769 2.173737 2.767210 3.493866 1.093274 3.970767 2.933154 4.933995 4.155376 5.014291 4.749796 5.155164 5.273172 7.391090 7.843233 8.333731 9.135277 9.565293 9.905688 4.303153 3.689879 1.775995 1.776750 0.000000 9.954978 5.250195 5.110165 5.762910 3.995146 4.475081 3.125417 3.086071 3.891734 2.678414 2.149609 3.434832 2.477727 3.383744 1.079995 3.833420 2.113805 3.354224 4.734424 3.620902 3.538173 5.661826 5.984816 6.800987 7.347529 8.030469 8.248894 4.222115 4.092333 2.025326 3.526707 2.598868 0.000000 5.848531 3.437858 3.708946 2.208938 5.041679 2.665246 5.573818 6.585963 5.967977 4.785928 3.424493 5.415879 5.940887 2.155865 3.833777 1.079986 3.375379 2.133750 2.618201 5.158183 6.735102 2.623005 2.920130 3.348396 3.802920 4.148614 4.320902 5.113032 6.463291 6.295587 6.816689 5.888321 4.913169 0.000000 10.918106 2.586652 3.307814 4.423612 0.965665 6.506403 4.428890 5.172583 6.382392 1.963757 2.711189 3.197201 2.513293 3.185567 3.822854 4.457367 4.944068 5.198635 3.122491 5.302395 6.248016 7.309227 7.618938 8.150615 8.705833 9.182252 9.415790 3.403492 3.483930 3.566938 2.681065 2.456899 4.120943 5.111841 0.000000 8.303214 6.078546 6.113445 5.946996 5.819369 2.577819 4.813892 4.906416 4.610606 4.672282 3.432549 5.369147 4.827209 3.878981 2.156144 3.385215 1.083317 2.143437 5.391638 4.632593 4.752508 3.871737 4.438513 4.926333 5.818543 6.200470 6.556934 5.858708 6.238781 4.462392 5.909901 4.699730 2.442241 4.267299 5.849745 0.000000 8.415656 5.197899 3.469886 4.495898 4.554755 5.323580 2.132059 3.235533 2.154166 3.706393 3.364489 2.836976 4.855353 3.470213 3.754766 3.970084 4.216667 4.310410 3.972416 1.078811 3.159125 5.612493 4.949488 6.933523 5.841518 7.602437 7.113719 2.549312 3.724105 4.752889 5.434866 5.609987 4.194468 4.546717 5.328261 4.912102 0.000000 11.345979 8.229659 7.019842 8.184012 6.533965 7.047090 3.137269 2.102422 2.154716 5.191442 5.258858 4.487596 5.107857 6.266374 4.656937 6.686178 5.195791 6.209715 7.318752 3.143463 1.079522 7.850369 7.508720 9.209033 8.635775 10.152392 9.881835 5.180077 4.722870 4.200106 5.576437 5.884441 4.086107 7.612898 7.130559 5.133936 4.173048 0.000000 4.884158 6.092379 5.391182 4.571513 6.865297 2.669964 5.551410 6.314844 4.752452 6.087343 4.750857 6.137820 7.126372 4.077762 4.535955 3.090389 3.686213 2.833558 4.897395 4.537338 5.848458 2.152570 1.083343 3.402986 2.152807 3.882193 3.388082 5.918828 7.206470 7.030316 8.065982 7.351113 5.370607 3.062178 7.215799 4.068963 3.978955 6.514927 0.000000 4.889715 6.770718 7.448205 5.790455 8.332029 2.585187 8.534110 9.194998 8.329209 7.866275 6.346846 8.686320 8.589791 5.517268 5.996630 4.164734 4.811765 3.712826 6.279743 7.992470 9.038747 2.143195 3.399484 1.083228 3.879767 2.158901 3.389647 8.617719 9.731640 8.715620 9.614315 8.240515 6.868940 3.749508 8.168811 4.955964 7.579546 9.624039 4.287738 0.000000 2.870668 7.517643 6.766634 5.552406 8.780604 4.569147 7.650999 8.527399 6.753753 8.226187 6.954227 8.151571 9.417996 6.005130 6.946024 4.994492 6.102543 5.050322 6.361609 6.520503 7.998579 3.389911 2.150824 3.879317 1.082658 3.408296 2.155202 7.696214 9.201299 9.409317 10.298123 9.653924 7.827649 4.468811 9.151067 6.466928 5.745259 8.655381 2.484402 4.962419 0.000000 2.871605 8.094142 8.514798 6.609276 9.986624 4.526975 10.042977 10.849015 9.625661 9.633506 8.143615 10.225935 10.583981 7.077734 7.989858 5.735776 6.852113 5.602161 7.495097 9.278015 10.571127 3.389639 3.881493 2.153004 3.408888 1.082594 2.154211 9.940315 11.305853 10.741545 11.567045 10.361717 8.934968 4.979261 9.936547 7.067019 8.653786 11.196554 4.964781 2.494085 4.300899 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2955962 0.0944610 0.0851181 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= 692 RedAO= T EigKep= 1.21D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.87D-07 NBFU= 689 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= 705 704 704 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82235351819 -1769.82235352 1 1.763764159083e+03 -9.501858356283e+03 3.297023914689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13035 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 760000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.99D-14 1.00D-09 XBig12= 3.24D+02 6.73D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.99D-14 1.00D-09 XBig12= 6.45D+01 1.48D+00. 126 vectors produced by pass 2 Test12= 5.99D-14 1.00D-09 XBig12= 5.94D-01 5.76D-02. 126 vectors produced by pass 3 Test12= 5.99D-14 1.00D-09 XBig12= 2.85D-03 3.75D-03. 126 vectors produced by pass 4 Test12= 5.99D-14 1.00D-09 XBig12= 7.36D-06 2.08D-04. 123 vectors produced by pass 5 Test12= 5.99D-14 1.00D-09 XBig12= 1.39D-08 9.33D-06. 59 vectors produced by pass 6 Test12= 5.99D-14 1.00D-09 XBig12= 2.04D-11 2.83D-07. 5 vectors produced by pass 7 Test12= 5.99D-14 1.00D-09 XBig12= 2.61D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 817 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.052 -7.984 295.336 27.295 -10.658 291.634 446.389 -11.080 341.741 30.582 -18.721 345.445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT152572.800S Thu Aug 26 20:38:37 2021 6.05227024e-01 2.53439988e-01 1.41897926e+00 4.17052120e+02 -7.98393783e+00 2.95336119e+02 2.72946212e+01 -1.06575531e+01 2.91633973e+02 -7.2584 -3.1858 -0.0012 0.0004 0.0012 7.8944 12.3592 19.9019 30.7041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0775 19.5160 30.5763 31.4571 43.7906 64.5268 89.6446 96.7285 109.1772 128.8342 144.5759 177.5352 185.4372 202.0402 232.5107 260.0219 283.4322 294.9964 301.5441 313.7760 330.5116 347.0276 348.2491 355.4486 376.6966 388.2132 413.3540 425.8697 439.0129 446.3612 472.4224 502.3513 516.5174 522.6752 565.8016 575.2868 582.9592 632.5428 640.3081 660.0740 663.2920 687.1227 690.5050 700.1535 729.1381 746.0850 762.1088 780.0424 825.6134 831.6027 848.2784 862.2390 880.8169 889.0415 903.3345 906.8267 930.9092 941.0363 947.6233 962.3535 971.8585 981.2688 986.9474 1025.6752 1029.6873 1041.4834 1065.5449 1084.3852 1090.3093 1102.6151 1111.5373 1129.0636 1130.4010 1142.9135 1159.7010 1189.2361 1201.4682 1211.3363 1229.7330 1241.1132 1254.8393 1271.6433 1290.1507 1311.1848 1319.0397 1323.1798 1327.6578 1340.9116 1351.0545 1376.9694 1394.5880 1418.3282 1427.7575 1438.4882 1475.2654 1483.3860 1493.7791 1501.5797 1510.4947 1526.3042 1532.1613 1611.0158 1619.4799 1629.5402 1644.8927 3040.2928 3097.3486 3109.1995 3134.3769 3171.8081 3190.9206 3193.5781 3195.1625 3205.4947 3206.6594 3225.3293 3227.7803 3246.7054 3259.1092 3791.6229 7.7878 7.0411 6.3544 6.5480 8.5686 5.6171 7.8032 6.4284 9.0175 5.0888 6.2866 6.7212 7.4719 6.9299 8.0657 9.1378 4.0367 1.9674 5.0860 2.7775 3.4299 1.5318 2.7393 5.9279 5.1156 5.4254 2.7432 2.9985 4.6516 4.3601 3.4296 3.9826 4.7319 7.1979 5.6206 4.6384 3.2209 6.7838 6.8626 4.4601 5.1523 7.5810 3.6350 4.9707 3.9966 7.5948 4.1140 4.6912 1.2581 3.9584 1.5504 2.0165 1.4992 2.4478 1.4126 1.6050 4.7357 2.3954 6.1849 1.3788 2.0277 1.3489 1.4179 3.7392 4.7144 5.3718 8.9687 4.1380 2.9305 2.5409 1.8825 2.1833 1.4683 1.9702 1.9263 1.2379 1.9696 2.3172 1.6495 4.2768 3.0797 5.5442 2.7692 5.6196 1.4877 1.8434 3.6011 2.8862 1.5597 1.9217 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382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/C #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 mefentrifluconazole CONF10 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 719 A 692 A 692 1109 719 102 102 2671.3004796065 42 42 42 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 -0.0506269539 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.920722 0.000000 8.698605 2.187692 0.000000 6.969402 2.157225 2.151750 0.000000 10.727404 2.695812 2.707111 4.213138 0.000000 5.909780 5.646835 5.868946 4.830786 6.505361 0.000000 10.229778 5.355220 3.995923 5.502264 3.660351 6.091972 0.000000 11.139089 6.470249 5.304822 6.752793 4.519696 6.655845 1.359974 0.000000 9.512731 6.861878 5.401423 6.414342 5.681912 5.827094 2.191810 2.257999 0.000000 10.363229 3.480508 3.114932 4.505734 1.430827 5.742033 2.522547 3.259387 4.458087 0.000000 8.989109 3.190566 3.048245 3.722128 2.465939 4.206408 2.915273 3.721594 4.222243 1.541875 0.000000 10.548161 4.336721 3.115679 4.909632 2.335452 6.428359 1.453458 2.465090 3.604632 1.555927 2.544697 0.000000 11.537233 4.667578 4.628144 5.919837 2.400423 6.423528 3.185253 3.294666 5.016537 1.535040 2.561449 2.537462 0.000000 7.853206 2.401306 2.405904 2.386739 2.989917 3.700098 3.813267 4.845134 4.844363 2.635679 1.415916 3.396670 3.874418 0.000000 8.997115 4.444860 4.366603 4.766510 3.696842 3.632876 3.198165 3.573716 3.943128 2.517300 1.402149 3.369100 2.872832 2.396099 0.000000 6.665072 3.322380 3.491883 2.623447 4.366920 2.428219 4.705599 5.630961 5.188271 3.900296 2.445103 4.605005 4.966604 1.398866 2.753906 0.000000 7.995187 5.019178 5.053784 4.904707 4.885365 2.362824 4.216066 4.573851 4.348666 3.827079 2.454239 4.582188 4.236560 2.795708 1.387611 2.403532 0.000000 6.748412 4.554571 4.692647 4.004366 5.150104 1.379061 4.871258 5.514846 4.960632 4.366071 2.828976 5.089472 5.114760 2.422992 2.390618 1.389476 1.386387 0.000000 8.041159 1.357464 1.353299 1.361123 2.869794 4.884102 4.496888 5.706218 5.751379 3.185393 2.598853 3.730353 4.596097 1.518555 3.834849 2.458117 4.308942 3.762159 0.000000 9.209525 5.659687 4.099911 5.278765 4.542162 5.567025 1.345911 2.208833 1.325247 3.461348 3.311048 2.517728 4.327743 3.831262 3.451670 4.406167 4.073373 4.509084 4.554494 0.000000 10.695194 7.228492 5.949141 7.162890 5.599027 6.465786 2.096366 1.321990 1.361388 4.287609 4.361546 3.498388 4.436169 5.315986 3.952138 5.825990 4.604250 5.513069 6.292705 2.101088 0.000000 4.522680 6.011971 6.090938 4.732143 7.239023 1.389053 6.791567 7.500451 6.368564 6.601474 5.079136 7.126414 7.484351 4.269851 4.749099 2.892046 3.588216 2.393392 5.152318 6.070389 7.223231 0.000000 4.025592 6.251529 5.856262 4.650042 7.375553 2.423938 6.473357 7.258257 5.803942 6.710171 5.284652 6.932641 7.744532 4.441165 5.084233 3.231868 4.087645 2.991387 5.174548 5.538399 6.852207 1.393467 0.000000 4.025937 6.639987 7.021019 5.367958 8.190983 2.376686 8.107087 8.832266 7.757905 7.690429 6.165094 8.336661 8.548312 5.252727 5.882891 3.859529 4.707812 3.498748 5.964411 7.429834 8.594320 1.389963 2.424337 0.000000 2.731457 7.067358 6.607944 5.214056 8.437200 3.684913 7.578675 8.431054 6.825734 7.885281 6.509725 8.011477 9.012085 5.532754 6.430621 4.366899 5.473633 4.328980 6.000966 6.554609 7.977232 2.405230 1.391651 2.796679 0.000000 2.731025 7.421847 7.668104 5.872604 9.166329 3.656006 9.020309 9.823935 8.553701 8.741466 7.249120 9.260267 9.717454 6.210436 7.083697 4.856541 5.954543 4.698235 6.702681 8.221050 9.519783 2.405554 2.798909 1.393476 2.428896 0.000000 1.767040 7.600112 7.466721 5.787425 9.259794 4.142956 8.770943 9.629345 8.131585 8.809738 7.379484 9.098649 9.906268 6.312288 7.298744 5.047272 6.253988 5.012078 6.702198 7.824252 9.231488 2.755641 2.401059 2.399820 1.392387 1.390698 0.000000 10.063374 3.938040 2.298601 4.260130 2.462111 6.503009 2.057327 3.302847 3.910186 2.170667 2.864988 1.087060 3.455479 3.259992 3.915858 4.474680 4.970907 5.197278 3.212188 2.644144 4.131156 7.007693 6.687366 8.183923 7.634112 8.981881 8.720322 0.000000 11.620141 5.018889 3.872748 5.816405 2.650264 7.468279 2.075604 2.651683 4.218490 2.173155 3.477160 1.090057 2.647286 4.400035 4.230703 5.654355 5.518835 6.122072 4.602662 3.290317 3.850759 8.205643 8.017719 9.410389 9.089662 10.346041 10.184904 1.769598 0.000000 11.645776 5.528850 5.270591 6.526786 3.360083 6.392093 2.913319 2.610726 4.448376 2.202134 2.919517 2.780087 1.089184 4.329594 2.769104 5.255914 4.069131 5.153708 5.262918 4.028023 3.670261 7.508495 7.724008 8.645889 9.031676 9.836880 9.990278 3.823437 2.886879 0.000000 12.451082 5.096811 4.990601 6.517341 2.526401 7.482154 3.623552 3.670085 5.617768 2.138509 3.479494 2.769128 1.092009 4.693156 3.944884 5.893441 5.318414 6.154375 5.160652 4.896984 4.937893 8.503563 8.711143 9.563725 9.942234 10.703489 10.856387 3.650003 2.443469 1.761744 0.000000 11.575025 4.609828 5.054346 6.035984 2.747220 6.252108 4.133888 4.237887 5.812769 2.173737 2.767210 3.493866 1.093274 3.970767 2.933154 4.933995 4.155376 5.014291 4.749796 5.155164 5.273172 7.391090 7.843233 8.333731 9.135277 9.565293 9.905688 4.303153 3.689879 1.775995 1.776750 0.000000 9.954978 5.250195 5.110165 5.762910 3.995146 4.475081 3.125417 3.086071 3.891734 2.678414 2.149609 3.434832 2.477727 3.383744 1.079995 3.833420 2.113805 3.354224 4.734424 3.620902 3.538173 5.661826 5.984816 6.800987 7.347529 8.030469 8.248894 4.222115 4.092333 2.025326 3.526707 2.598868 0.000000 5.848531 3.437858 3.708946 2.208938 5.041679 2.665246 5.573818 6.585963 5.967977 4.785928 3.424493 5.415879 5.940887 2.155865 3.833777 1.079986 3.375379 2.133750 2.618201 5.158183 6.735102 2.623005 2.920130 3.348396 3.802920 4.148614 4.320902 5.113032 6.463291 6.295587 6.816689 5.888321 4.913169 0.000000 10.918106 2.586652 3.307814 4.423612 0.965665 6.506403 4.428890 5.172583 6.382392 1.963757 2.711189 3.197201 2.513293 3.185567 3.822854 4.457367 4.944068 5.198635 3.122491 5.302395 6.248016 7.309227 7.618938 8.150615 8.705833 9.182252 9.415790 3.403492 3.483930 3.566938 2.681065 2.456899 4.120943 5.111841 0.000000 8.303214 6.078546 6.113445 5.946996 5.819369 2.577819 4.813892 4.906416 4.610606 4.672282 3.432549 5.369147 4.827209 3.878981 2.156144 3.385215 1.083317 2.143437 5.391638 4.632593 4.752508 3.871737 4.438513 4.926333 5.818543 6.200470 6.556934 5.858708 6.238781 4.462392 5.909901 4.699730 2.442241 4.267299 5.849745 0.000000 8.415656 5.197899 3.469886 4.495898 4.554755 5.323580 2.132059 3.235533 2.154166 3.706393 3.364489 2.836976 4.855353 3.470213 3.754766 3.970084 4.216667 4.310410 3.972416 1.078811 3.159125 5.612493 4.949488 6.933523 5.841518 7.602437 7.113719 2.549312 3.724105 4.752889 5.434866 5.609987 4.194468 4.546717 5.328261 4.912102 0.000000 11.345979 8.229659 7.019842 8.184012 6.533965 7.047090 3.137269 2.102422 2.154716 5.191442 5.258858 4.487596 5.107857 6.266374 4.656937 6.686178 5.195791 6.209715 7.318752 3.143463 1.079522 7.850369 7.508720 9.209033 8.635775 10.152392 9.881835 5.180077 4.722870 4.200106 5.576437 5.884441 4.086107 7.612898 7.130559 5.133936 4.173048 0.000000 4.884158 6.092379 5.391182 4.571513 6.865297 2.669964 5.551410 6.314844 4.752452 6.087343 4.750857 6.137820 7.126372 4.077762 4.535955 3.090389 3.686213 2.833558 4.897395 4.537338 5.848458 2.152570 1.083343 3.402986 2.152807 3.882193 3.388082 5.918828 7.206470 7.030316 8.065982 7.351113 5.370607 3.062178 7.215799 4.068963 3.978955 6.514927 0.000000 4.889715 6.770718 7.448205 5.790455 8.332029 2.585187 8.534110 9.194998 8.329209 7.866275 6.346846 8.686320 8.589791 5.517268 5.996630 4.164734 4.811765 3.712826 6.279743 7.992470 9.038747 2.143195 3.399484 1.083228 3.879767 2.158901 3.389647 8.617719 9.731640 8.715620 9.614315 8.240515 6.868940 3.749508 8.168811 4.955964 7.579546 9.624039 4.287738 0.000000 2.870668 7.517643 6.766634 5.552406 8.780604 4.569147 7.650999 8.527399 6.753753 8.226187 6.954227 8.151571 9.417996 6.005130 6.946024 4.994492 6.102543 5.050322 6.361609 6.520503 7.998579 3.389911 2.150824 3.879317 1.082658 3.408296 2.155202 7.696214 9.201299 9.409317 10.298123 9.653924 7.827649 4.468811 9.151067 6.466928 5.745259 8.655381 2.484402 4.962419 0.000000 2.871605 8.094142 8.514798 6.609276 9.986624 4.526975 10.042977 10.849015 9.625661 9.633506 8.143615 10.225935 10.583981 7.077734 7.989858 5.735776 6.852113 5.602161 7.495097 9.278015 10.571127 3.389639 3.881493 2.153004 3.408888 1.082594 2.154211 9.940315 11.305853 10.741545 11.567045 10.361717 8.934968 4.979261 9.936547 7.067019 8.653786 11.196554 4.964781 2.494085 4.300899 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2955962 0.0944610 0.0851181 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= 692 RedAO= T EigKep= 1.21D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.87D-07 NBFU= 689 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= 705 704 704 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82235351857 -1769.82235352 1 1.763764158541e+03 -9.501858357555e+03 3.297023916503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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. PT1357.900S Thu Aug 26 20:39:41 2021 GINC-CIBELES2-321 PAULAPLA 26-Aug-2021 0 Wavefunction mefentrifluconazole CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8223535 RMSD=6.138e-09 Dipole=0.5695447,-0.1942794,-1.4428803 Quadrupole=-2.4531459,-6.2087687,8.6619146,1.6957206,-1.2943796,3.2832187 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0534746459 -2.2994621758 1.985471953 0 2.6809474729 -2.5500101544 0.189260628 0 2.5411004624 -0.9862156121 1.7127394586 0 0.8884216018 -2.3201216799 1.3672344687 0 4.2569273424 -0.4189250851 -0.3028417982 0 -2.0568554584 -0.2627299168 -1.862158658 0 2.679486513 2.7993040435 0.4406961334 0 2.909740136 3.8952313641 -0.3309622804 0 0.9030874431 4.0585011974 0.6914115551 0 3.4859828018 0.7111354366 -0.7222141536 0 2.0110393606 0.3423996926 -0.9790279953 0 3.6016388815 1.6770160515 0.4921203796 0 4.1679828952 1.3198004697 -1.9554015356 0 1.2772906504 -0.6665632546 -0.3093832997 0 1.3025690274 1.1193245665 -1.9066480209 0 -0.0766407663 -0.8712481842 -0.5953897033 0 -0.0449651365 0.9344991382 -2.1813401922 0 -0.7352304105 -0.0690838794 -1.5192050419 0 1.8587379172 -1.6128193242 0.7262465482 0 1.4778845588 2.9151509561 1.0358500469 0 1.8193302514 4.6191599085 -0.144971824 0 -2.9483876986 -0.7520097143 -0.9159858512 0 -3.086272294 -0.1414265572 0.3289740463 0 -3.7527435981 -1.8242178151 -1.2839242886 0 -4.0385492173 -0.6198851434 1.2239257616 0 -4.7137146774 -2.3006233464 -0.3943469231 0 -4.8418123632 -1.6941909055 0.850591758 0 3.3906640171 1.1274848108 1.4060155484 0 4.6185357119 2.0661579741 0.5442136221 0 3.7854342489 2.3074845121 -2.2092888314 0 5.2319029607 1.4223867862 -1.7317214921 0 4.0518802906 0.6613685417 -2.8204074609 0 1.810307231 1.9167958088 -2.4287877384 0 -0.6262777211 -1.6560535396 -0.0970428549 0 4.354683456 -1.0186107601 -1.05339467 0 -0.5600172082 1.5623617019 -2.898337937 0 1.0776191698 2.1598904639 1.6940308367 0 1.6842559208 5.5788363018 -0.6205173908 0 -2.4568280712 0.6987794768 0.5963423516 0 -3.6258078534 -2.2786959031 -2.2589731102 0 -4.1569500201 -0.1546283163 2.1943206836 0 -5.346239671 -3.1350935025 -0.6692693996 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/C #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 mefentrifluconazole CONF10 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 719 A 692 A 692 1109 719 102 102 2671.3004796065 42 42 42 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 -0.0506269539 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.920722 0.000000 8.698605 2.187692 0.000000 6.969402 2.157225 2.151750 0.000000 10.727404 2.695812 2.707111 4.213138 0.000000 5.909780 5.646835 5.868946 4.830786 6.505361 0.000000 10.229778 5.355220 3.995923 5.502264 3.660351 6.091972 0.000000 11.139089 6.470249 5.304822 6.752793 4.519696 6.655845 1.359974 0.000000 9.512731 6.861878 5.401423 6.414342 5.681912 5.827094 2.191810 2.257999 0.000000 10.363229 3.480508 3.114932 4.505734 1.430827 5.742033 2.522547 3.259387 4.458087 0.000000 8.989109 3.190566 3.048245 3.722128 2.465939 4.206408 2.915273 3.721594 4.222243 1.541875 0.000000 10.548161 4.336721 3.115679 4.909632 2.335452 6.428359 1.453458 2.465090 3.604632 1.555927 2.544697 0.000000 11.537233 4.667578 4.628144 5.919837 2.400423 6.423528 3.185253 3.294666 5.016537 1.535040 2.561449 2.537462 0.000000 7.853206 2.401306 2.405904 2.386739 2.989917 3.700098 3.813267 4.845134 4.844363 2.635679 1.415916 3.396670 3.874418 0.000000 8.997115 4.444860 4.366603 4.766510 3.696842 3.632876 3.198165 3.573716 3.943128 2.517300 1.402149 3.369100 2.872832 2.396099 0.000000 6.665072 3.322380 3.491883 2.623447 4.366920 2.428219 4.705599 5.630961 5.188271 3.900296 2.445103 4.605005 4.966604 1.398866 2.753906 0.000000 7.995187 5.019178 5.053784 4.904707 4.885365 2.362824 4.216066 4.573851 4.348666 3.827079 2.454239 4.582188 4.236560 2.795708 1.387611 2.403532 0.000000 6.748412 4.554571 4.692647 4.004366 5.150104 1.379061 4.871258 5.514846 4.960632 4.366071 2.828976 5.089472 5.114760 2.422992 2.390618 1.389476 1.386387 0.000000 8.041159 1.357464 1.353299 1.361123 2.869794 4.884102 4.496888 5.706218 5.751379 3.185393 2.598853 3.730353 4.596097 1.518555 3.834849 2.458117 4.308942 3.762159 0.000000 9.209525 5.659687 4.099911 5.278765 4.542162 5.567025 1.345911 2.208833 1.325247 3.461348 3.311048 2.517728 4.327743 3.831262 3.451670 4.406167 4.073373 4.509084 4.554494 0.000000 10.695194 7.228492 5.949141 7.162890 5.599027 6.465786 2.096366 1.321990 1.361388 4.287609 4.361546 3.498388 4.436169 5.315986 3.952138 5.825990 4.604250 5.513069 6.292705 2.101088 0.000000 4.522680 6.011971 6.090938 4.732143 7.239023 1.389053 6.791567 7.500451 6.368564 6.601474 5.079136 7.126414 7.484351 4.269851 4.749099 2.892046 3.588216 2.393392 5.152318 6.070389 7.223231 0.000000 4.025592 6.251529 5.856262 4.650042 7.375553 2.423938 6.473357 7.258257 5.803942 6.710171 5.284652 6.932641 7.744532 4.441165 5.084233 3.231868 4.087645 2.991387 5.174548 5.538399 6.852207 1.393467 0.000000 4.025937 6.639987 7.021019 5.367958 8.190983 2.376686 8.107087 8.832266 7.757905 7.690429 6.165094 8.336661 8.548312 5.252727 5.882891 3.859529 4.707812 3.498748 5.964411 7.429834 8.594320 1.389963 2.424337 0.000000 2.731457 7.067358 6.607944 5.214056 8.437200 3.684913 7.578675 8.431054 6.825734 7.885281 6.509725 8.011477 9.012085 5.532754 6.430621 4.366899 5.473633 4.328980 6.000966 6.554609 7.977232 2.405230 1.391651 2.796679 0.000000 2.731025 7.421847 7.668104 5.872604 9.166329 3.656006 9.020309 9.823935 8.553701 8.741466 7.249120 9.260267 9.717454 6.210436 7.083697 4.856541 5.954543 4.698235 6.702681 8.221050 9.519783 2.405554 2.798909 1.393476 2.428896 0.000000 1.767040 7.600112 7.466721 5.787425 9.259794 4.142956 8.770943 9.629345 8.131585 8.809738 7.379484 9.098649 9.906268 6.312288 7.298744 5.047272 6.253988 5.012078 6.702198 7.824252 9.231488 2.755641 2.401059 2.399820 1.392387 1.390698 0.000000 10.063374 3.938040 2.298601 4.260130 2.462111 6.503009 2.057327 3.302847 3.910186 2.170667 2.864988 1.087060 3.455479 3.259992 3.915858 4.474680 4.970907 5.197278 3.212188 2.644144 4.131156 7.007693 6.687366 8.183923 7.634112 8.981881 8.720322 0.000000 11.620141 5.018889 3.872748 5.816405 2.650264 7.468279 2.075604 2.651683 4.218490 2.173155 3.477160 1.090057 2.647286 4.400035 4.230703 5.654355 5.518835 6.122072 4.602662 3.290317 3.850759 8.205643 8.017719 9.410389 9.089662 10.346041 10.184904 1.769598 0.000000 11.645776 5.528850 5.270591 6.526786 3.360083 6.392093 2.913319 2.610726 4.448376 2.202134 2.919517 2.780087 1.089184 4.329594 2.769104 5.255914 4.069131 5.153708 5.262918 4.028023 3.670261 7.508495 7.724008 8.645889 9.031676 9.836880 9.990278 3.823437 2.886879 0.000000 12.451082 5.096811 4.990601 6.517341 2.526401 7.482154 3.623552 3.670085 5.617768 2.138509 3.479494 2.769128 1.092009 4.693156 3.944884 5.893441 5.318414 6.154375 5.160652 4.896984 4.937893 8.503563 8.711143 9.563725 9.942234 10.703489 10.856387 3.650003 2.443469 1.761744 0.000000 11.575025 4.609828 5.054346 6.035984 2.747220 6.252108 4.133888 4.237887 5.812769 2.173737 2.767210 3.493866 1.093274 3.970767 2.933154 4.933995 4.155376 5.014291 4.749796 5.155164 5.273172 7.391090 7.843233 8.333731 9.135277 9.565293 9.905688 4.303153 3.689879 1.775995 1.776750 0.000000 9.954978 5.250195 5.110165 5.762910 3.995146 4.475081 3.125417 3.086071 3.891734 2.678414 2.149609 3.434832 2.477727 3.383744 1.079995 3.833420 2.113805 3.354224 4.734424 3.620902 3.538173 5.661826 5.984816 6.800987 7.347529 8.030469 8.248894 4.222115 4.092333 2.025326 3.526707 2.598868 0.000000 5.848531 3.437858 3.708946 2.208938 5.041679 2.665246 5.573818 6.585963 5.967977 4.785928 3.424493 5.415879 5.940887 2.155865 3.833777 1.079986 3.375379 2.133750 2.618201 5.158183 6.735102 2.623005 2.920130 3.348396 3.802920 4.148614 4.320902 5.113032 6.463291 6.295587 6.816689 5.888321 4.913169 0.000000 10.918106 2.586652 3.307814 4.423612 0.965665 6.506403 4.428890 5.172583 6.382392 1.963757 2.711189 3.197201 2.513293 3.185567 3.822854 4.457367 4.944068 5.198635 3.122491 5.302395 6.248016 7.309227 7.618938 8.150615 8.705833 9.182252 9.415790 3.403492 3.483930 3.566938 2.681065 2.456899 4.120943 5.111841 0.000000 8.303214 6.078546 6.113445 5.946996 5.819369 2.577819 4.813892 4.906416 4.610606 4.672282 3.432549 5.369147 4.827209 3.878981 2.156144 3.385215 1.083317 2.143437 5.391638 4.632593 4.752508 3.871737 4.438513 4.926333 5.818543 6.200470 6.556934 5.858708 6.238781 4.462392 5.909901 4.699730 2.442241 4.267299 5.849745 0.000000 8.415656 5.197899 3.469886 4.495898 4.554755 5.323580 2.132059 3.235533 2.154166 3.706393 3.364489 2.836976 4.855353 3.470213 3.754766 3.970084 4.216667 4.310410 3.972416 1.078811 3.159125 5.612493 4.949488 6.933523 5.841518 7.602437 7.113719 2.549312 3.724105 4.752889 5.434866 5.609987 4.194468 4.546717 5.328261 4.912102 0.000000 11.345979 8.229659 7.019842 8.184012 6.533965 7.047090 3.137269 2.102422 2.154716 5.191442 5.258858 4.487596 5.107857 6.266374 4.656937 6.686178 5.195791 6.209715 7.318752 3.143463 1.079522 7.850369 7.508720 9.209033 8.635775 10.152392 9.881835 5.180077 4.722870 4.200106 5.576437 5.884441 4.086107 7.612898 7.130559 5.133936 4.173048 0.000000 4.884158 6.092379 5.391182 4.571513 6.865297 2.669964 5.551410 6.314844 4.752452 6.087343 4.750857 6.137820 7.126372 4.077762 4.535955 3.090389 3.686213 2.833558 4.897395 4.537338 5.848458 2.152570 1.083343 3.402986 2.152807 3.882193 3.388082 5.918828 7.206470 7.030316 8.065982 7.351113 5.370607 3.062178 7.215799 4.068963 3.978955 6.514927 0.000000 4.889715 6.770718 7.448205 5.790455 8.332029 2.585187 8.534110 9.194998 8.329209 7.866275 6.346846 8.686320 8.589791 5.517268 5.996630 4.164734 4.811765 3.712826 6.279743 7.992470 9.038747 2.143195 3.399484 1.083228 3.879767 2.158901 3.389647 8.617719 9.731640 8.715620 9.614315 8.240515 6.868940 3.749508 8.168811 4.955964 7.579546 9.624039 4.287738 0.000000 2.870668 7.517643 6.766634 5.552406 8.780604 4.569147 7.650999 8.527399 6.753753 8.226187 6.954227 8.151571 9.417996 6.005130 6.946024 4.994492 6.102543 5.050322 6.361609 6.520503 7.998579 3.389911 2.150824 3.879317 1.082658 3.408296 2.155202 7.696214 9.201299 9.409317 10.298123 9.653924 7.827649 4.468811 9.151067 6.466928 5.745259 8.655381 2.484402 4.962419 0.000000 2.871605 8.094142 8.514798 6.609276 9.986624 4.526975 10.042977 10.849015 9.625661 9.633506 8.143615 10.225935 10.583981 7.077734 7.989858 5.735776 6.852113 5.602161 7.495097 9.278015 10.571127 3.389639 3.881493 2.153004 3.408888 1.082594 2.154211 9.940315 11.305853 10.741545 11.567045 10.361717 8.934968 4.979261 9.936547 7.067019 8.653786 11.196554 4.964781 2.494085 4.300899 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2955962 0.0944610 0.0851181 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= 692 RedAO= T EigKep= 1.21D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.87D-07 NBFU= 689 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= 705 704 704 705 705 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82235351857 -1769.82235352 1 1.763764158541e+03 -9.501858357555e+03 3.297023916503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245673953 LenY= 4245156273 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 4.4889 276.20 0.1247 0.000 102 103 0.67662 102 104 0.10117 -1769.65739029 2 Singlet-A 4.8637 254.92 0.2363 0.000 102 103 -0.11648 102 104 0.66460 102 105 -0.13532 3 Singlet-A 4.9676 249.59 0.0666 0.000 98 104 -0.14599 100 106 0.13768 101 103 0.21345 101 104 0.13475 102 104 0.14997 102 105 0.58231 4 Singlet-A 5.1622 240.17 0.0681 0.000 98 104 -0.10371 101 103 0.61184 102 105 -0.27147 5 Singlet-A 5.3294 232.64 0.0052 0.000 101 104 0.30680 102 106 0.61158 6 Singlet-A 5.5458 223.56 0.0061 0.000 99 103 0.29754 100 103 0.40539 100 104 -0.14943 101 104 -0.13183 101 105 0.35256 102 106 0.12723 102 107 0.11439 7 Singlet-A 5.5548 223.20 0.0032 0.000 99 103 0.53362 100 105 0.10801 101 104 0.23907 101 105 -0.25416 102 106 -0.11085 102 107 -0.14589 8 Singlet-A 5.5899 221.80 0.0046 0.000 101 105 -0.17832 101 107 0.13087 102 107 0.64132 9 Singlet-A 5.6520 219.36 0.0308 0.000 98 103 0.39611 99 103 0.11476 100 103 -0.25110 100 104 -0.14833 101 103 -0.15046 101 104 0.31319 101 105 0.27918 10 Singlet-A 5.6818 218.21 0.0577 0.000 97 103 0.13310 98 103 0.10236 99 103 -0.27831 100 103 0.45270 100 105 0.12660 101 104 0.28068 101 106 -0.14450 102 106 -0.12496 PT65732.300S Thu Aug 26 21:25:35 2021 GINC-CIBELES2-321 PAULAPLA 26-Aug-2021 0 Electronic spectrum mefentrifluconazole CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8223535 RMSD=7.062e-09 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0534746459 -2.2994621758 1.985471953 0 2.6809474729 -2.5500101544 0.189260628 0 2.5411004624 -0.9862156121 1.7127394586 0 0.8884216018 -2.3201216799 1.3672344687 0 4.2569273424 -0.4189250851 -0.3028417982 0 -2.0568554584 -0.2627299168 -1.862158658 0 2.679486513 2.7993040435 0.4406961334 0 2.909740136 3.8952313641 -0.3309622804 0 0.9030874431 4.0585011974 0.6914115551 0 3.4859828018 0.7111354366 -0.7222141536 0 2.0110393606 0.3423996926 -0.9790279953 0 3.6016388815 1.6770160515 0.4921203796 0 4.1679828952 1.3198004697 -1.9554015356 0 1.2772906504 -0.6665632546 -0.3093832997 0 1.3025690274 1.1193245665 -1.9066480209 0 -0.0766407663 -0.8712481842 -0.5953897033 0 -0.0449651365 0.9344991382 -2.1813401922 0 -0.7352304105 -0.0690838794 -1.5192050419 0 1.8587379172 -1.6128193242 0.7262465482 0 1.4778845588 2.9151509561 1.0358500469 0 1.8193302514 4.6191599085 -0.144971824 0 -2.9483876986 -0.7520097143 -0.9159858512 0 -3.086272294 -0.1414265572 0.3289740463 0 -3.7527435981 -1.8242178151 -1.2839242886 0 -4.0385492173 -0.6198851434 1.2239257616 0 -4.7137146774 -2.3006233464 -0.3943469231 0 -4.8418123632 -1.6941909055 0.850591758 0 3.3906640171 1.1274848108 1.4060155484 0 4.6185357119 2.0661579741 0.5442136221 0 3.7854342489 2.3074845121 -2.2092888314 0 5.2319029607 1.4223867862 -1.7317214921 0 4.0518802906 0.6613685417 -2.8204074609 0 1.810307231 1.9167958088 -2.4287877384 0 -0.6262777211 -1.6560535396 -0.0970428549 0 4.354683456 -1.0186107601 -1.05339467 0 -0.5600172082 1.5623617019 -2.898337937 0 1.0776191698 2.1598904639 1.6940308367 0 1.6842559208 5.5788363018 -0.6205173908 0 -2.4568280712 0.6987794768 0.5963423516 0 -3.6258078534 -2.2786959031 -2.2589731102 0 -4.1569500201 -0.1546283163 2.1943206836 0 -5.346239671 -3.1350935025 -0.6692693996 Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/octanol/C #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 mefentrifluconazole CONF10 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1358 A 1196 A 1196 1748 1358 102 102 2671.3004796065 42 42 42 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 -0.0506269539 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.920722 0.000000 8.698605 2.187692 0.000000 6.969402 2.157225 2.151750 0.000000 10.727404 2.695812 2.707111 4.213138 0.000000 5.909780 5.646835 5.868946 4.830786 6.505361 0.000000 10.229778 5.355220 3.995923 5.502264 3.660351 6.091972 0.000000 11.139089 6.470249 5.304822 6.752793 4.519696 6.655845 1.359974 0.000000 9.512731 6.861878 5.401423 6.414342 5.681912 5.827094 2.191810 2.257999 0.000000 10.363229 3.480508 3.114932 4.505734 1.430827 5.742033 2.522547 3.259387 4.458087 0.000000 8.989109 3.190566 3.048245 3.722128 2.465939 4.206408 2.915273 3.721594 4.222243 1.541875 0.000000 10.548161 4.336721 3.115679 4.909632 2.335452 6.428359 1.453458 2.465090 3.604632 1.555927 2.544697 0.000000 11.537233 4.667578 4.628144 5.919837 2.400423 6.423528 3.185253 3.294666 5.016537 1.535040 2.561449 2.537462 0.000000 7.853206 2.401306 2.405904 2.386739 2.989917 3.700098 3.813267 4.845134 4.844363 2.635679 1.415916 3.396670 3.874418 0.000000 8.997115 4.444860 4.366603 4.766510 3.696842 3.632876 3.198165 3.573716 3.943128 2.517300 1.402149 3.369100 2.872832 2.396099 0.000000 6.665072 3.322380 3.491883 2.623447 4.366920 2.428219 4.705599 5.630961 5.188271 3.900296 2.445103 4.605005 4.966604 1.398866 2.753906 0.000000 7.995187 5.019178 5.053784 4.904707 4.885365 2.362824 4.216066 4.573851 4.348666 3.827079 2.454239 4.582188 4.236560 2.795708 1.387611 2.403532 0.000000 6.748412 4.554571 4.692647 4.004366 5.150104 1.379061 4.871258 5.514846 4.960632 4.366071 2.828976 5.089472 5.114760 2.422992 2.390618 1.389476 1.386387 0.000000 8.041159 1.357464 1.353299 1.361123 2.869794 4.884102 4.496888 5.706218 5.751379 3.185393 2.598853 3.730353 4.596097 1.518555 3.834849 2.458117 4.308942 3.762159 0.000000 9.209525 5.659687 4.099911 5.278765 4.542162 5.567025 1.345911 2.208833 1.325247 3.461348 3.311048 2.517728 4.327743 3.831262 3.451670 4.406167 4.073373 4.509084 4.554494 0.000000 10.695194 7.228492 5.949141 7.162890 5.599027 6.465786 2.096366 1.321990 1.361388 4.287609 4.361546 3.498388 4.436169 5.315986 3.952138 5.825990 4.604250 5.513069 6.292705 2.101088 0.000000 4.522680 6.011971 6.090938 4.732143 7.239023 1.389053 6.791567 7.500451 6.368564 6.601474 5.079136 7.126414 7.484351 4.269851 4.749099 2.892046 3.588216 2.393392 5.152318 6.070389 7.223231 0.000000 4.025592 6.251529 5.856262 4.650042 7.375553 2.423938 6.473357 7.258257 5.803942 6.710171 5.284652 6.932641 7.744532 4.441165 5.084233 3.231868 4.087645 2.991387 5.174548 5.538399 6.852207 1.393467 0.000000 4.025937 6.639987 7.021019 5.367958 8.190983 2.376686 8.107087 8.832266 7.757905 7.690429 6.165094 8.336661 8.548312 5.252727 5.882891 3.859529 4.707812 3.498748 5.964411 7.429834 8.594320 1.389963 2.424337 0.000000 2.731457 7.067358 6.607944 5.214056 8.437200 3.684913 7.578675 8.431054 6.825734 7.885281 6.509725 8.011477 9.012085 5.532754 6.430621 4.366899 5.473633 4.328980 6.000966 6.554609 7.977232 2.405230 1.391651 2.796679 0.000000 2.731025 7.421847 7.668104 5.872604 9.166329 3.656006 9.020309 9.823935 8.553701 8.741466 7.249120 9.260267 9.717454 6.210436 7.083697 4.856541 5.954543 4.698235 6.702681 8.221050 9.519783 2.405554 2.798909 1.393476 2.428896 0.000000 1.767040 7.600112 7.466721 5.787425 9.259794 4.142956 8.770943 9.629345 8.131585 8.809738 7.379484 9.098649 9.906268 6.312288 7.298744 5.047272 6.253988 5.012078 6.702198 7.824252 9.231488 2.755641 2.401059 2.399820 1.392387 1.390698 0.000000 10.063374 3.938040 2.298601 4.260130 2.462111 6.503009 2.057327 3.302847 3.910186 2.170667 2.864988 1.087060 3.455479 3.259992 3.915858 4.474680 4.970907 5.197278 3.212188 2.644144 4.131156 7.007693 6.687366 8.183923 7.634112 8.981881 8.720322 0.000000 11.620141 5.018889 3.872748 5.816405 2.650264 7.468279 2.075604 2.651683 4.218490 2.173155 3.477160 1.090057 2.647286 4.400035 4.230703 5.654355 5.518835 6.122072 4.602662 3.290317 3.850759 8.205643 8.017719 9.410389 9.089662 10.346041 10.184904 1.769598 0.000000 11.645776 5.528850 5.270591 6.526786 3.360083 6.392093 2.913319 2.610726 4.448376 2.202134 2.919517 2.780087 1.089184 4.329594 2.769104 5.255914 4.069131 5.153708 5.262918 4.028023 3.670261 7.508495 7.724008 8.645889 9.031676 9.836880 9.990278 3.823437 2.886879 0.000000 12.451082 5.096811 4.990601 6.517341 2.526401 7.482154 3.623552 3.670085 5.617768 2.138509 3.479494 2.769128 1.092009 4.693156 3.944884 5.893441 5.318414 6.154375 5.160652 4.896984 4.937893 8.503563 8.711143 9.563725 9.942234 10.703489 10.856387 3.650003 2.443469 1.761744 0.000000 11.575025 4.609828 5.054346 6.035984 2.747220 6.252108 4.133888 4.237887 5.812769 2.173737 2.767210 3.493866 1.093274 3.970767 2.933154 4.933995 4.155376 5.014291 4.749796 5.155164 5.273172 7.391090 7.843233 8.333731 9.135277 9.565293 9.905688 4.303153 3.689879 1.775995 1.776750 0.000000 9.954978 5.250195 5.110165 5.762910 3.995146 4.475081 3.125417 3.086071 3.891734 2.678414 2.149609 3.434832 2.477727 3.383744 1.079995 3.833420 2.113805 3.354224 4.734424 3.620902 3.538173 5.661826 5.984816 6.800987 7.347529 8.030469 8.248894 4.222115 4.092333 2.025326 3.526707 2.598868 0.000000 5.848531 3.437858 3.708946 2.208938 5.041679 2.665246 5.573818 6.585963 5.967977 4.785928 3.424493 5.415879 5.940887 2.155865 3.833777 1.079986 3.375379 2.133750 2.618201 5.158183 6.735102 2.623005 2.920130 3.348396 3.802920 4.148614 4.320902 5.113032 6.463291 6.295587 6.816689 5.888321 4.913169 0.000000 10.918106 2.586652 3.307814 4.423612 0.965665 6.506403 4.428890 5.172583 6.382392 1.963757 2.711189 3.197201 2.513293 3.185567 3.822854 4.457367 4.944068 5.198635 3.122491 5.302395 6.248016 7.309227 7.618938 8.150615 8.705833 9.182252 9.415790 3.403492 3.483930 3.566938 2.681065 2.456899 4.120943 5.111841 0.000000 8.303214 6.078546 6.113445 5.946996 5.819369 2.577819 4.813892 4.906416 4.610606 4.672282 3.432549 5.369147 4.827209 3.878981 2.156144 3.385215 1.083317 2.143437 5.391638 4.632593 4.752508 3.871737 4.438513 4.926333 5.818543 6.200470 6.556934 5.858708 6.238781 4.462392 5.909901 4.699730 2.442241 4.267299 5.849745 0.000000 8.415656 5.197899 3.469886 4.495898 4.554755 5.323580 2.132059 3.235533 2.154166 3.706393 3.364489 2.836976 4.855353 3.470213 3.754766 3.970084 4.216667 4.310410 3.972416 1.078811 3.159125 5.612493 4.949488 6.933523 5.841518 7.602437 7.113719 2.549312 3.724105 4.752889 5.434866 5.609987 4.194468 4.546717 5.328261 4.912102 0.000000 11.345979 8.229659 7.019842 8.184012 6.533965 7.047090 3.137269 2.102422 2.154716 5.191442 5.258858 4.487596 5.107857 6.266374 4.656937 6.686178 5.195791 6.209715 7.318752 3.143463 1.079522 7.850369 7.508720 9.209033 8.635775 10.152392 9.881835 5.180077 4.722870 4.200106 5.576437 5.884441 4.086107 7.612898 7.130559 5.133936 4.173048 0.000000 4.884158 6.092379 5.391182 4.571513 6.865297 2.669964 5.551410 6.314844 4.752452 6.087343 4.750857 6.137820 7.126372 4.077762 4.535955 3.090389 3.686213 2.833558 4.897395 4.537338 5.848458 2.152570 1.083343 3.402986 2.152807 3.882193 3.388082 5.918828 7.206470 7.030316 8.065982 7.351113 5.370607 3.062178 7.215799 4.068963 3.978955 6.514927 0.000000 4.889715 6.770718 7.448205 5.790455 8.332029 2.585187 8.534110 9.194998 8.329209 7.866275 6.346846 8.686320 8.589791 5.517268 5.996630 4.164734 4.811765 3.712826 6.279743 7.992470 9.038747 2.143195 3.399484 1.083228 3.879767 2.158901 3.389647 8.617719 9.731640 8.715620 9.614315 8.240515 6.868940 3.749508 8.168811 4.955964 7.579546 9.624039 4.287738 0.000000 2.870668 7.517643 6.766634 5.552406 8.780604 4.569147 7.650999 8.527399 6.753753 8.226187 6.954227 8.151571 9.417996 6.005130 6.946024 4.994492 6.102543 5.050322 6.361609 6.520503 7.998579 3.389911 2.150824 3.879317 1.082658 3.408296 2.155202 7.696214 9.201299 9.409317 10.298123 9.653924 7.827649 4.468811 9.151067 6.466928 5.745259 8.655381 2.484402 4.962419 0.000000 2.871605 8.094142 8.514798 6.609276 9.986624 4.526975 10.042977 10.849015 9.625661 9.633506 8.143615 10.225935 10.583981 7.077734 7.989858 5.735776 6.852113 5.602161 7.495097 9.278015 10.571127 3.389639 3.881493 2.153004 3.408888 1.082594 2.154211 9.940315 11.305853 10.741545 11.567045 10.361717 8.934968 4.979261 9.936547 7.067019 8.653786 11.196554 4.964781 2.494085 4.300899 0.000000 C18H15ClF3N3O2 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2955962 0.0944610 0.0851181 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= 1196 RedAO= T EigKep= 1.06D-06 NBF= 1196 NBsUse= 1190 1.00D-06 EigRej= 9.31D-07 NBFU= 1190 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= 1322 1322 1322 1322 1322 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82694705349 -1769.91445188355 -0.087504830069 -1769.91437379410 0.000078089452 -1769.91510869960 -0.000734905498 -1769.91515992900 -0.000051229398 -1769.91516512214 -0.000005193144 -1769.91516625503 -0.000001132889 -1769.91516629516 -0.000000040131 -1769.91516630560 -0.000000010442 -1769.91516630577 -0.000000000166 -1769.91516630574 0.000000000026 -1769.91516630596 -0.000000000220 -1769.91516631 12 1.763302829626e+03 -9.502068149659e+03 3.297602224734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242999777 LenY= 4241154255 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. PT57610.200S Thu Aug 26 22:05:45 2021 GINC-CIBELES2-321 PAULAPLA 26-Aug-2021 0 Single Point mefentrifluconazole CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.9151663 RMSD=3.766e-09 Dipole=0.5969363,-0.2145463,-1.4212363 Quadrupole=-2.3699871,-6.2414869,8.611474,1.2498876,-0.7620989,3.330161 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -6.0534746459 -2.2994621758 1.985471953 0 2.6809474729 -2.5500101544 0.189260628 0 2.5411004624 -0.9862156121 1.7127394586 0 0.8884216018 -2.3201216799 1.3672344687 0 4.2569273424 -0.4189250851 -0.3028417982 0 -2.0568554584 -0.2627299168 -1.862158658 0 2.679486513 2.7993040435 0.4406961334 0 2.909740136 3.8952313641 -0.3309622804 0 0.9030874431 4.0585011974 0.6914115551 0 3.4859828018 0.7111354366 -0.7222141536 0 2.0110393606 0.3423996926 -0.9790279953 0 3.6016388815 1.6770160515 0.4921203796 0 4.1679828952 1.3198004697 -1.9554015356 0 1.2772906504 -0.6665632546 -0.3093832997 0 1.3025690274 1.1193245665 -1.9066480209 0 -0.0766407663 -0.8712481842 -0.5953897033 0 -0.0449651365 0.9344991382 -2.1813401922 0 -0.7352304105 -0.0690838794 -1.5192050419 0 1.8587379172 -1.6128193242 0.7262465482 0 1.4778845588 2.9151509561 1.0358500469 0 1.8193302514 4.6191599085 -0.144971824 0 -2.9483876986 -0.7520097143 -0.9159858512 0 -3.086272294 -0.1414265572 0.3289740463 0 -3.7527435981 -1.8242178151 -1.2839242886 0 -4.0385492173 -0.6198851434 1.2239257616 0 -4.7137146774 -2.3006233464 -0.3943469231 0 -4.8418123632 -1.6941909055 0.850591758 0 3.3906640171 1.1274848108 1.4060155484 0 4.6185357119 2.0661579741 0.5442136221 0 3.7854342489 2.3074845121 -2.2092888314 0 5.2319029607 1.4223867862 -1.7317214921 0 4.0518802906 0.6613685417 -2.8204074609 0 1.810307231 1.9167958088 -2.4287877384 0 -0.6262777211 -1.6560535396 -0.0970428549 0 4.354683456 -1.0186107601 -1.05339467 0 -0.5600172082 1.5623617019 -2.898337937 0 1.0776191698 2.1598904639 1.6940308367 0 1.6842559208 5.5788363018 -0.6205173908 0 -2.4568280712 0.6987794768 0.5963423516 0 -3.6258078534 -2.2786959031 -2.2589731102 0 -4.1569500201 -0.1546283163 2.1943206836 0 -5.346239671 -3.1350935025 -0.6692693996