Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization triflumizole_E CONF124 octanol EM64L-G16RevC.01 16-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950996/Gau-13880.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950996/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF124/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF124 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7298 1.3347 1.3436 1.3366 1.3931 1.416 1.3966 1.3832 1.3705 1.2622 1.3888 1.2944 1.3745 1.5162 1.0958 1.0936 1.5131 1.0987 1.099 1.4 1.3931 1.5213 1.0928 1.0935 1.3882 1.4977 1.3827 1.082 1.3833 1.0809 1.3543 1.0744 1.092 1.0906 1.0902 1.0775 1.3849 1.0814 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.4923 128.5694 124.943 106.4305 123.3703 105.8549 117.0506 116.6709 126.2458 113.697 111.6744 107.3704 108.6647 108.295 106.8596 108.8834 110.8731 110.0904 109.5531 110.1845 107.2466 121.2707 119.8391 118.7028 113.721 107.1501 109.3218 109.8308 110.3008 106.201 120.4209 119.4466 120.1314 121.0263 119.3826 119.5865 119.641 120.8083 119.5507 105.3766 123.7119 130.9111 111.3264 110.8468 112.0249 107.4162 107.6968 107.3106 111.7087 121.8874 126.4039 106.6385 106.9401 112.3472 106.7363 111.622 112.1844 119.4256 119.7783 120.796 119.4229 119.7996 120.7764 110.6291 121.8802 127.4907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -69.3032 54.0996 170.9286 -175.4332 63.9698 -54.5421 171.2755 -6.7769 -5.5963 176.3513 -177.3658 2.8335 -0.0389 -179.8396 177.577 -2.5077 0.1265 -179.9582 176.5799 -5.5781 99.6454 -85.3938 -0.1568 179.9325 0.1308 -179.9527 -50.1257 -175.1546 69.1169 132.0252 6.9962 -108.7323 61.619 -176.821 -62.1365 -176.9752 -55.4152 59.2693 -59.2144 62.3457 177.0301 175.9652 -4.4172 0.9486 -179.4339 -176.0197 3.1988 -0.9299 178.2886 57.7487 177.2531 -62.9118 -62.3078 57.1966 177.0316 -179.0289 -59.5245 60.3106 -0.4178 179.5326 179.9673 -0.0824 179.6463 -60.6205 59.1256 -0.735 118.9982 -121.2557 0.3746 -179.7594 -178.8423 1.0237 -179.7785 -0.1552 0.2705 179.8938 -0.0543 -179.9649 179.7263 -0.1843 179.801 0.1791 -0.0636 -179.6856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 627 A 604 A 965 627 2141.1693372658 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.36D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.76D-07 NBFU= 602 Berny optimization. local minimum Step number 16 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00256 0.00382 0.00537 0.00723 0.00959 0.01254 0.01639 0.01658 0.01752 0.01975 0.02163 0.02208 0.02247 0.02265 0.02275 0.02285 0.02299 0.02303 0.02312 0.02449 0.02499 0.03606 0.03634 0.04635 0.04926 0.05094 0.05378 0.05573 0.05611 0.05717 0.06310 0.07523 0.08564 0.10521 0.11337 0.11776 0.12160 0.12367 0.13700 0.14329 0.15520 0.15955 0.15974 0.16000 0.16001 0.16006 0.16013 0.16039 0.16098 0.20633 0.21947 0.22082 0.22234 0.22686 0.23414 0.24055 0.24282 0.24560 0.24790 0.24956 0.25000 0.25006 0.25135 0.25260 0.25749 0.28431 0.29264 0.30169 0.30235 0.30514 0.30955 0.31816 0.33702 0.33793 0.33977 0.34253 0.34404 0.34479 0.34542 0.34660 0.34774 0.35655 0.35783 0.35845 0.36194 0.36284 0.36550 0.36838 0.40076 0.43168 0.43663 0.44156 0.45349 0.45784 0.47352 0.47669 0.47771 0.47968 0.48529 0.50286 0.52135 0.54126 0.56534 0.58594 0.62302 0.70288 0.83830 -1.84591973e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33147 2.55383 2.57465 2.56403 2.67292 2.71937 2.66258 2.63601 2.61117 2.40006 2.64836 2.46896 2.62592 2.87940 2.06694 2.06591 2.86886 2.07474 2.07592 2.65911 2.64563 2.89108 2.07069 2.07048 2.63533 2.84039 2.62480 2.04623 2.62193 2.04306 2.57094 2.03101 2.07001 2.06720 2.06573 2.03594 2.62873 2.04652 2.03900 1.98885 2.22946 2.19607 1.85752 2.14450 1.84761 2.05130 2.02361 2.20819 1.97509 1.94199 1.86704 1.89660 1.89389 1.88662 1.89509 1.91303 1.90417 1.92640 1.93614 1.88888 2.11741 2.09325 2.06911 1.98068 1.87365 1.89580 1.92016 1.92612 1.86300 2.10682 2.08862 2.08764 2.11242 2.07595 2.09481 2.08117 2.10069 2.10132 1.84321 2.13877 2.30116 1.93645 1.93616 1.94247 1.88185 1.88267 1.88180 1.94734 2.12209 2.21375 1.85545 1.85829 1.96794 1.85255 1.95644 1.96471 2.08173 2.09779 2.10367 2.08085 2.08733 2.11501 1.92909 2.12301 2.23109 -1.18659 0.95479 3.01180 -3.07698 1.10061 -0.96483 2.94624 -0.18264 -0.17470 2.97960 -3.12146 0.02847 0.00269 -3.13057 3.12561 -0.02119 0.00104 3.13742 3.06284 -0.09297 1.76073 -1.47082 -0.00423 -3.14028 0.00603 -3.13886 -0.93358 -3.09997 1.13572 2.22203 0.05565 -1.99185 1.12009 -3.03750 -1.02910 -3.06579 -0.94019 1.06820 -0.97225 1.15336 -3.12144 3.06899 -0.08841 0.01614 -3.14125 -3.07054 0.07004 -0.01643 3.12415 1.02544 3.11678 -1.07113 -1.07402 1.01731 3.11259 -3.12530 -1.03396 1.06132 -0.00727 3.13215 -3.13307 0.00635 -3.11918 -1.02600 1.06114 0.00679 2.09996 -2.09608 0.00781 -3.13486 -3.13276 0.00775 -3.14106 -0.00170 0.00271 -3.14112 -0.00536 3.13978 3.12680 -0.01125 3.14082 0.00148 0.00031 -3.13904 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00004 0.00004 0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00003 0.00004 0.00003 0.00021 0.00028 0.00010 0.00017 -0.00009 -0.00011 -0.00000 -0.00002 0.00010 0.00009 0.00001 0.00000 0.00001 -0.00007 0.00042 0.00041 -0.00001 -0.00000 0.00001 -0.00001 -0.00016 -0.00018 -0.00020 -0.00009 -0.00010 -0.00012 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00011 0.00012 0.00012 0.00009 0.00010 0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 3.33146 2.55383 2.57463 2.56405 2.67294 2.71937 2.66259 2.63600 2.61118 2.40006 2.64836 2.46898 2.62592 2.87940 2.06694 2.06590 2.86886 2.07474 2.07592 2.65911 2.64562 2.89107 2.07069 2.07049 2.63531 2.84041 2.62480 2.04622 2.62194 2.04306 2.57094 2.03101 2.07001 2.06720 2.06573 2.03594 2.62874 2.04652 2.03900 1.98885 2.22945 2.19607 1.85752 2.14447 1.84761 2.05129 2.02360 2.20822 1.97508 1.94200 1.86702 1.89661 1.89388 1.88664 1.89508 1.91303 1.90418 1.92640 1.93614 1.88888 2.11739 2.09328 2.06911 1.98067 1.87365 1.89580 1.92017 1.92613 1.86301 2.10683 2.08861 2.08764 2.11241 2.07595 2.09482 2.08116 2.10070 2.10132 1.84322 2.13878 2.30116 1.93645 1.93617 1.94246 1.88185 1.88267 1.88181 1.94733 2.12208 2.21376 1.85545 1.85829 1.96794 1.85256 1.95645 1.96471 2.08174 2.09778 2.10366 2.08085 2.08734 2.11500 1.92909 2.12301 2.23108 -1.18663 0.95476 3.01179 -3.07695 1.10065 -0.96480 2.94645 -0.18236 -0.17460 2.97977 -3.12155 0.02836 0.00268 -3.13059 3.12571 -0.02110 0.00105 3.13742 3.06284 -0.09305 1.76115 -1.47041 -0.00424 -3.14028 0.00604 -3.13887 -0.93375 -3.10015 1.13552 2.22195 0.05555 -1.99197 1.12010 -3.03748 -1.02909 -3.06578 -0.94017 1.06822 -0.97224 1.15337 -3.12143 3.06898 -0.08844 0.01615 -3.14127 -3.07052 0.07006 -0.01642 3.12416 1.02548 3.11683 -1.07108 -1.07398 1.01736 3.11265 -3.12527 -1.03392 1.06136 -0.00729 3.13214 -3.13307 0.00636 -3.11907 -1.02589 1.06126 0.00688 2.10006 -2.09598 0.00780 -3.13487 -3.13277 0.00774 -3.14105 -0.00169 0.00271 -3.14112 -0.00537 3.13979 3.12681 -0.01121 3.14082 0.00147 0.00031 -3.13904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001424 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.528389e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7629 1.3514 1.3624 1.3568 1.4145 1.439 1.409 1.3949 1.3818 1.2701 1.4015 1.3065 1.3896 1.5237 1.0938 1.0932 1.5181 1.0979 1.0985 1.4071 1.4 1.5299 1.0958 1.0957 1.3946 1.5031 1.389 1.0828 1.3875 1.0811 1.3605 1.0748 1.0954 1.0939 1.0931 1.0774 1.3911 1.083 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.9527 127.7386 125.8254 106.4278 122.8705 105.8601 117.5309 115.9444 126.5201 113.1645 111.2679 106.9733 108.6672 108.5118 108.0954 108.5806 109.6084 109.1011 110.3747 110.9328 108.225 121.3188 119.9346 118.5512 113.4847 107.3525 108.6216 110.0172 110.3588 106.7422 120.7117 119.6692 119.6129 121.0328 118.9432 120.0239 119.2421 120.3609 120.3968 105.6083 122.5427 131.8468 110.9502 110.934 111.2955 107.822 107.869 107.8194 111.5741 121.5866 126.8385 106.3095 106.4724 112.7549 106.1435 112.0955 112.5697 119.2744 120.1943 120.5313 119.2236 119.5952 121.181 110.5285 121.6392 127.8319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -67.9864 54.7056 172.5636 -176.2978 63.0602 -55.2807 168.8074 -10.4644 -10.0098 170.7184 -178.8463 1.6311 0.1538 -179.3687 179.0842 -1.2141 0.0594 179.7611 175.4877 -5.3271 100.8822 -84.2719 -0.2423 -179.9248 0.3454 -179.8432 -53.4903 -177.615 65.0718 127.3131 3.1884 -114.1248 64.1762 -174.0357 -58.9632 -175.6569 -53.8688 61.2036 -55.7056 66.0824 -178.8451 175.8402 -5.0653 0.9249 -179.9805 -175.9291 4.0129 -0.9414 179.0005 58.7534 178.5783 -61.371 -61.5371 58.2878 178.3385 -179.0664 -59.2415 60.8092 -0.4168 179.4589 -179.5118 0.3638 -178.7157 -58.7856 60.7988 0.3889 120.3189 -120.0966 0.4473 -179.6144 -179.494 0.4442 -179.9693 -0.0976 0.1551 -179.9732 -0.3072 179.896 179.1524 -0.6443 179.9558 0.0845 0.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410942002 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.157062 0.000000 6.034479 2.147919 0.000000 6.053977 2.146512 2.150816 0.000000 7.554469 6.498685 4.617390 5.862163 0.000000 8.057322 5.770974 3.960078 4.277210 2.906767 0.000000 5.897610 4.182709 2.951108 2.866624 3.516789 2.268656 0.000000 9.908359 7.279240 5.650570 5.418843 4.850598 2.205880 4.025615 0.000000 6.718222 4.821706 3.095751 3.653097 2.436674 1.396556 1.262195 3.539153 0.000000 6.658529 5.110855 3.245244 4.534657 1.393140 2.479912 2.480889 4.664161 1.516159 0.000000 7.318569 7.166719 5.514839 6.468196 1.415996 3.531260 3.787895 5.318849 3.004820 2.362523 0.000000 4.511002 3.643423 2.956386 2.951106 4.029808 3.585329 1.388837 5.412024 2.334621 2.925526 4.125265 0.000000 8.585311 8.628204 6.900616 7.934486 2.383530 4.610296 5.246714 6.074001 4.377062 3.666307 1.513066 5.633932 0.000000 3.985678 2.354694 2.351866 2.354007 4.953062 4.515918 2.430514 6.293110 3.295561 3.673776 5.264473 1.399988 6.767992 0.000000 3.983513 4.757091 4.260780 4.254255 4.292726 4.387609 2.407266 6.179375 3.174020 3.531057 3.931657 1.393092 5.345139 2.402918 0.000000 2.693839 2.702267 3.418997 3.435262 5.890159 5.834476 3.694717 7.644404 4.549327 4.702833 6.045738 2.419729 7.503004 1.388171 2.772127 0.000000 9.207056 6.732785 4.733600 5.372910 2.931706 1.383223 3.586388 2.243935 2.504479 2.955643 3.784375 4.826926 4.494331 5.683791 5.587938 6.988497 0.000000 8.943779 9.073493 7.337586 8.688311 2.938438 5.641474 6.211839 7.235504 5.284741 4.202136 2.540784 6.440188 1.521275 7.386884 6.183324 7.998846 5.376596 0.000000 8.622188 6.219633 4.681478 4.374864 4.204581 1.370473 2.757712 1.294378 2.453779 3.785093 4.604626 4.137373 5.613994 5.054796 4.920349 6.387243 2.205423 6.795371 0.000000 5.190702 1.334693 1.343580 1.336606 5.362140 4.477395 2.861203 6.050092 3.518405 3.975865 5.996938 2.502927 7.473324 1.497696 3.775055 2.501484 5.511187 8.044246 4.944107 0.000000 2.700231 4.942211 4.932261 4.936634 5.344172 5.732529 3.677728 7.547155 4.459711 4.590556 4.925529 2.416275 6.246048 2.778567 1.382734 2.406695 6.907354 6.899954 6.277823 4.276259 0.000000 1.729788 4.085571 4.582888 4.597510 6.049409 6.335857 4.168103 8.182224 5.010517 5.079765 5.892817 2.781216 7.265473 2.395838 2.389890 1.383330 7.509049 7.771377 6.898340 3.770133 1.384917 0.000000 10.234335 7.555402 5.670575 5.944230 4.215697 2.177378 4.403182 1.374530 3.546004 4.264097 4.890931 5.752099 5.454519 6.616099 6.521043 7.965353 1.354325 6.443638 2.129998 6.343049 7.882742 8.511901 0.000000 5.666276 4.712908 3.159458 4.499485 2.066198 3.381651 2.616198 5.586749 2.136076 1.095771 2.616516 2.491479 3.988512 3.104234 2.917216 3.900771 4.029125 4.379575 4.578187 3.693191 3.753206 4.166825 5.311235 0.000000 7.168409 4.922252 2.877341 4.517103 2.011592 2.809536 3.095642 4.854258 2.129712 1.093601 3.275166 3.570096 4.385100 3.988436 4.397207 5.040921 2.985188 4.682151 4.122161 3.916910 5.369131 5.635600 4.293219 1.758346 0.000000 7.334171 7.150173 5.582919 6.172827 2.078644 3.092249 3.338615 4.678223 2.724672 2.684609 1.098683 3.842994 2.146905 5.137721 3.609856 6.000222 3.568660 3.479276 3.921246 5.901042 4.753774 5.831227 4.488470 3.024005 3.689648 0.000000 6.434849 6.899275 5.473135 6.457970 2.069320 4.222735 3.891187 6.154858 3.369512 2.603159 1.099043 3.841966 2.155187 4.895360 3.401843 5.454766 4.675497 2.793659 5.288476 5.824879 4.164242 5.134793 5.833153 2.373397 3.551224 1.769466 0.000000 8.643134 9.214984 7.623625 8.482297 3.307512 5.262342 5.693648 6.607488 4.998469 4.459782 2.111567 5.982600 1.092798 7.192211 5.457976 7.827749 5.291711 2.153238 6.114875 8.050803 6.267731 7.412849 6.142403 4.647788 5.295798 2.405872 2.461440 0.000000 9.439302 9.037969 7.186630 8.151354 2.647880 4.396856 5.483685 5.536620 4.502957 3.977940 2.140128 6.108914 1.093549 7.274711 5.975314 8.150595 4.026119 2.159742 5.298581 7.831126 7.011168 8.025976 4.810504 4.547693 4.584874 2.464580 3.055519 1.748400 0.000000 4.835545 5.726668 4.991107 4.970164 4.048618 4.207392 2.628773 5.870748 3.186696 3.603598 3.393576 2.142588 4.698814 3.384145 1.082042 3.854026 5.349469 5.707140 4.680980 4.642787 2.135464 3.369930 6.212878 3.189303 4.612122 2.883512 2.960330 4.670286 5.295469 0.000000 2.823566 2.360005 3.666543 3.690522 6.729581 6.641680 4.578138 8.407763 5.394752 5.489171 6.999290 3.403899 8.445113 2.152258 3.852893 1.080862 7.748678 8.844681 7.182190 2.718459 3.380592 2.134643 8.716190 4.695829 5.661944 7.012696 6.405159 8.816890 9.091747 4.934761 0.000000 9.314537 6.942999 4.839523 5.871298 2.443406 2.171900 4.082707 3.296299 2.857512 2.723768 3.526807 5.151199 4.070804 5.940720 5.860865 7.171700 1.074359 4.696070 3.237214 5.788076 7.102575 7.671608 2.212285 3.812220 2.568105 3.626763 4.421121 5.008078 3.621880 5.656098 7.901028 0.000000 8.277091 8.892423 7.328699 8.717140 3.315534 6.128651 6.317553 7.901719 5.533970 4.362327 2.799298 6.306642 2.171456 7.167058 5.911549 7.600771 6.054898 1.092049 7.312877 7.948709 6.428345 7.256924 7.205400 4.262412 4.887557 3.787776 2.605742 2.521882 3.074601 5.515843 8.417070 5.406244 0.000000 9.915265 10.160763 8.401361 9.738237 3.934377 6.500296 7.215356 7.910964 6.270143 5.247464 3.481223 7.485337 2.164399 8.464414 7.175138 9.066964 6.112713 1.090626 7.589168 9.123537 7.873792 8.790185 7.064048 5.467387 5.693485 4.295522 3.776751 2.481790 2.503799 6.625890 9.919516 5.418392 1.759262 0.000000 9.144528 8.747283 6.908744 8.432290 2.687076 5.429530 6.164410 7.049124 5.123506 3.902542 2.847936 6.465195 2.178696 7.289589 6.430300 7.973379 5.004425 1.090201 6.669797 7.764271 7.193703 7.922170 6.123204 4.190835 4.137619 3.850544 3.204511 3.073610 2.525939 6.089534 8.745027 4.169368 1.762079 1.756582 0.000000 8.145086 5.932211 4.718827 3.957139 4.819354 2.144627 2.539985 2.119422 2.749565 4.237982 5.046482 3.804822 6.174290 4.700177 4.546160 5.974661 3.233918 7.413469 1.077528 4.680879 5.850915 6.453098 3.182316 4.833431 4.680514 4.253448 5.571156 6.552341 5.981072 4.351705 6.771859 4.222054 7.823688 8.243425 7.379483 0.000000 2.856132 5.997071 5.984724 5.987980 5.854369 6.467938 4.542162 8.234240 5.247967 5.308137 5.201600 3.391992 6.364153 3.859994 2.137008 3.389289 7.604077 7.003706 6.993453 5.357676 1.081447 2.149681 8.566227 4.470577 6.165763 5.024685 4.349287 6.210404 7.197947 2.454133 4.275179 7.776190 6.448152 7.898443 7.440708 6.562139 0.000000 11.282160 8.488715 6.565313 6.908749 4.931193 3.232135 5.474196 2.149098 4.572278 5.135935 5.629435 6.814019 5.969905 7.653893 7.570881 9.004692 2.185317 6.867669 3.154336 7.316280 8.930252 9.563968 1.078570 6.213724 5.064067 5.299341 6.632472 6.674324 5.185327 7.232168 9.733865 2.714718 7.725291 7.365877 6.489588 4.169218 9.595486 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3017364 0.1554551 0.1175464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.191406 0.000000 6.097287 2.171808 0.000000 6.101421 2.169610 2.173757 0.000000 7.541500 6.569154 4.701617 5.962924 0.000000 8.126419 5.847687 3.996060 4.377554 2.933797 0.000000 5.953106 4.223350 2.960140 2.919421 3.519170 2.291843 0.000000 10.020770 7.452306 5.757971 5.611544 4.853364 2.223496 4.086606 0.000000 6.771066 4.869890 3.115938 3.725511 2.453158 1.408975 1.270056 3.574393 0.000000 6.705764 5.168071 3.295744 4.621618 1.414451 2.487052 2.497608 4.681007 1.523715 0.000000 7.205703 7.163033 5.548376 6.497710 1.439031 3.571503 3.743630 5.324332 3.010111 2.392527 0.000000 4.553932 3.675012 2.973907 2.995041 4.010320 3.615475 1.401452 5.483231 2.347166 2.939955 4.032936 0.000000 8.441552 8.645447 6.963260 7.980654 2.401617 4.647994 5.203102 6.055342 4.384484 3.699888 1.518135 5.541750 0.000000 4.021640 2.378433 2.378253 2.380269 4.970091 4.562382 2.448314 6.399601 3.321432 3.710200 5.201312 1.407141 6.711060 0.000000 4.022625 4.790819 4.285605 4.302506 4.223685 4.409552 2.425335 6.223444 3.183106 3.528867 3.772877 1.400007 5.169767 2.413125 0.000000 2.724222 2.715116 3.453111 3.452996 5.896972 5.884719 3.720812 7.752378 4.580150 4.740634 5.962970 2.435001 7.418541 1.394555 2.788729 0.000000 9.267618 6.785067 4.743658 5.459961 2.991855 1.394918 3.611667 2.260028 2.517319 2.950051 3.904982 4.854477 4.634019 5.719524 5.613619 7.027588 0.000000 8.787024 9.127497 7.447947 8.777062 2.975080 5.705163 6.198060 7.251792 5.318102 4.255904 2.548807 6.370615 1.529891 7.357170 6.016462 7.931882 5.525687 0.000000 8.726205 6.380511 4.785279 4.554564 4.201111 1.381773 2.811652 1.306519 2.484673 3.805524 4.581103 4.201046 5.566801 5.153153 4.955853 6.486184 2.223801 6.789471 0.000000 5.224208 1.351427 1.362445 1.356827 5.425022 4.540885 2.883795 6.196586 3.555522 4.028780 5.987940 2.516569 7.483352 1.503072 3.792634 2.505105 5.556931 8.093223 5.080663 0.000000 2.732271 4.971262 4.964690 4.978411 5.277318 5.761930 3.701578 7.602205 4.476150 4.595835 4.760726 2.427813 6.051969 2.789050 1.388983 2.420468 6.936599 6.700240 6.325279 4.292095 0.000000 1.762937 4.102511 4.615006 4.622278 6.014829 6.373160 4.190402 8.261850 5.031524 5.098872 5.762733 2.790999 7.117342 2.400049 2.398744 1.387463 7.539955 7.624656 6.969697 3.776468 1.391066 0.000000 10.321023 7.666455 5.726581 6.085376 4.245109 2.194977 4.450034 1.389578 3.572082 4.266074 4.968333 5.803891 5.535752 6.688058 6.559173 8.039190 1.360481 6.542335 2.151799 6.439251 7.926966 8.567998 0.000000 5.712850 4.717844 3.159655 4.541693 2.078311 3.391718 2.630285 5.612592 2.141243 1.093779 2.637703 2.502084 4.016341 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7.159377 1.074765 4.938172 3.250639 5.771498 7.099655 7.659673 2.226434 3.770789 2.406786 3.803877 4.547794 5.245735 3.863053 5.652046 7.877209 0.000000 8.098251 8.940422 7.446902 8.797061 3.378152 6.201859 6.308645 7.928865 5.579363 4.442782 2.809078 6.236867 2.176900 7.133980 5.738575 7.525612 6.206777 1.095403 7.318026 7.994228 6.212331 7.096145 7.310162 4.327714 4.999924 3.792795 2.596820 2.525302 3.083118 5.292442 8.366350 5.637723 0.000000 9.754239 10.218271 8.513313 9.826631 3.960149 6.553524 7.197233 7.905035 6.297584 5.294630 3.493740 7.415011 2.175573 8.435147 7.008064 9.001005 6.255207 1.093914 7.563595 9.173944 7.672733 8.643037 7.150673 5.504059 5.751586 4.318558 3.785710 2.503756 2.514830 6.403746 9.877579 5.663361 1.769193 0.000000 8.993545 8.811747 7.023010 8.538191 2.694022 5.487604 6.149943 7.080546 5.145284 3.925246 2.833284 6.395607 2.179508 7.264488 6.265072 7.910968 5.136307 1.093136 6.679703 7.823168 6.998527 7.779038 6.218059 4.180471 4.183882 3.847629 3.150350 3.081035 2.529657 5.870683 8.707339 4.383496 1.769093 1.767332 0.000000 8.266114 6.136035 4.853918 4.177082 4.793108 2.151636 2.603014 2.134390 2.779961 4.262200 4.965391 3.882513 6.057509 4.824276 4.583775 6.098279 3.250633 7.347044 1.077373 4.852759 5.904704 6.540876 3.205400 4.871805 4.724908 4.121933 5.511413 6.385882 5.844189 4.342577 6.905868 4.230931 7.767792 8.153094 7.340849 0.000000 2.875211 6.025076 6.018454 6.033286 5.769752 6.497770 4.571298 8.279330 5.266919 5.309392 5.017640 3.407654 6.130504 3.872018 2.148290 3.401039 7.636499 6.747856 7.031647 5.375062 1.082970 2.153718 8.607434 4.496798 6.215544 4.844717 4.157413 5.949117 6.987326 2.475455 4.292250 7.782397 6.167626 7.637609 7.192602 6.600959 0.000000 11.365051 8.594436 6.614967 7.046183 4.969004 3.251074 5.520166 2.160597 4.598180 5.135887 5.730212 6.864092 6.087105 7.722590 7.608478 9.074970 2.194508 6.998524 3.175011 7.408307 8.972714 9.617074 1.078994 6.215348 4.991575 5.409512 6.716254 6.785001 5.293870 7.248548 9.802720 2.739799 7.858568 7.488958 6.614695 4.191951 9.635286 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956935 0.1555006 0.1161047 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= 622 621 622 622 622 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2124.3014350969 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0408757521 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.3257596702 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411695466 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.2081939573 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411730548 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.5610953232 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412042934 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.7688183802 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412137161 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.5887299070 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412034963 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.4588829295 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411962815 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.3033679697 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411883103 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.1906416499 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411823836 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.1523985113 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411815118 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.1205505205 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411802133 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.0810477200 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411792756 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.0674106521 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411797568 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.0485454548 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411795949 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.0402324110 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411802409 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.41D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.16D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69898522554 -1579.89510641232 -0.196121186786 -1580.17473449175 -0.279628079432 -1580.19914251126 -0.024408019507 -1580.21090583233 -0.011763321072 -1580.21142323188 -0.000517399546 -1580.21149218151 -0.000068949629 -1580.21149927834 -0.000007096832 -1580.21149961611 -0.000000337774 -1580.21149969559 -0.000000079481 -1580.21149970001 -0.000000004418 -1580.21149970047 -0.000000000461 -1580.21149970043 0.000000000045 -1580.21149970074 -0.000000000309 -1580.21149970072 0.000000000014 -1580.21149970 15 1.575509144497e+03 -7.998134539936e+03 2.701287919507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.39632950e-01 2.50415550e+00 3.91746178e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014030634 0.005684486 -0.000734085 -0.012297191 -0.007289127 -0.007082862 0.011660516 0.000544506 -0.011679349 0.005975506 -0.012155517 0.010198322 0.008535559 0.001887806 -0.007193998 -0.001859740 0.001716764 -0.001724601 -0.002036945 -0.004493219 0.006527457 0.009630985 -0.008334684 0.009012053 -0.000516718 0.002423618 -0.004508221 -0.009325137 -0.006239681 -0.004431614 -0.001687966 0.008224905 0.008831110 -0.000504450 0.001200132 0.000094123 0.001931559 0.001108117 0.001931898 -0.001655553 0.000675338 0.000771305 0.001963339 0.003595721 0.003452708 -0.004304855 -0.002579893 -0.002696774 0.004877103 0.003301989 -0.009282205 0.000525857 0.002140524 -0.002925571 -0.011565747 -0.002106846 0.010815162 -0.004819073 0.012685320 0.004737544 0.000742597 0.004428572 0.002547898 0.006904747 -0.003052688 0.000125352 0.011635616 -0.000739690 -0.005889552 0.000518159 0.000406547 0.000972225 0.001262078 -0.000862411 0.000213756 -0.000005792 -0.002214398 -0.000193399 -0.000973646 -0.000663158 -0.001481014 -0.000343299 0.001479842 0.001525855 0.001003479 -0.001653245 -0.000259676 0.001293601 -0.000041941 -0.000223121 0.000440512 -0.001301871 -0.000501826 -0.001695842 0.000739330 0.000176742 -0.002369854 0.000644762 0.000041950 0.001761303 0.001740912 0.000018541 -0.000002837 -0.002145235 -0.000887560 -0.000328216 0.000413108 -0.000592040 -0.000918066 0.001005100 0.000346642 0.000579046 -0.000173795 -0.000053178 0.014030634 0.004944454 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21525793266 -1580.21525962404 -0.000001691378 -1580.21525961443 0.000000009605 -1580.21525964801 -0.000000033579 -1580.21525964788 0.000000000132 -1580.21525964834 -0.000000000461 -1580.21525964852 -0.000000000183 -1580.21525964833 0.000000000197 -1580.21525964842 -0.000000000095 -1580.21525965 9 1.574853861811e+03 -7.969370698454e+03 2.687304474410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118192.200S Thu Dec 16 08:34:51 2021 2.25424321e-01 2.48289455e+00 4.42933793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2152596 1.895E-9 5.152E-6 -6.7122716,1.7868255,4.9254461,7.6487142,-8.0509939,7.8241678 C01 [X(C15H15Cl1F3N3O1)] -0.360111 2.4300091 -0.6141234 0.000001404 -0.000003303 -0.000009521 -0.000000935 -0.000008507 0.000000456 0.000004157 -0.000005977 0.000002973 0.000003292 -0.000006147 0.000009661 0.000004340 -0.000002257 0.000004187 0.000002372 -0.000004654 0.000001642 0.000004032 -0.000001681 0.000003613 0.000004006 0.000006598 0.000006899 -0.000004590 0.000007906 0.000006850 -0.000003882 0.000000377 -0.000008927 -0.000004424 -0.000002924 -0.000009001 0.000003005 0.000001997 -0.000002228 0.000002741 0.000003196 -0.000002001 -0.000007495 0.000002421 0.000001827 -0.000003890 0.000000529 -0.000004993 0.000004305 -0.000007294 -0.000004454 0.000001773 0.000002562 0.000014974 -0.000000132 -0.000001043 -0.000009011 -0.000003911 0.000005279 0.000008774 0.000004373 0.000014492 0.000008251 -0.000001933 -0.000003558 -0.000009242 0.000002011 0.000001993 -0.000003370 -0.000002494 0.000003897 0.000010825 0.000002567 -0.000003500 0.000002161 0.000005527 -0.000004432 0.000005580 -0.000000797 0.000003188 -0.000001157 -0.000000749 0.000000112 -0.000004383 -0.000004577 0.000001906 -0.000007174 -0.000002119 0.000001730 -0.000002965 -0.000003052 0.000003617 -0.000004617 0.000001435 -0.000004370 -0.000001711 -0.000000328 -0.000002984 0.000005247 -0.000000277 -0.000003841 -0.000008236 -0.000001370 -0.000003255 -0.000006795 0.000000257 -0.000005274 -0.000003294 -0.000002244 0.000006881 0.000005796 -0.000003850 0.000002030 -0.000008910 0.000001453 0.000004291 0.000012274 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS27 PAULAPLA Optimization triflumizole_E CONF124 octanol EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF124 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF124/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7629 1.3514 1.3624 1.3568 1.4145 1.439 1.409 1.3949 1.3818 1.2701 1.4015 1.3065 1.3896 1.5237 1.0938 1.0932 1.5181 1.0979 1.0985 1.4071 1.4 1.5299 1.0958 1.0957 1.3946 1.5031 1.389 1.0828 1.3875 1.0811 1.3605 1.0748 1.0954 1.0939 1.0931 1.0774 1.3911 1.083 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.9527 127.7386 125.8254 106.4278 122.8705 105.8601 117.5309 115.9444 126.5201 113.1645 111.2679 106.9733 108.6672 108.5118 108.0954 108.5806 109.6084 109.1011 110.3747 110.9328 108.225 121.3188 119.9346 118.5512 113.4847 107.3525 108.6216 110.0172 110.3588 106.7422 120.7117 119.6692 119.6129 121.0328 118.9432 120.0239 119.2421 120.3609 120.3968 105.6083 122.5427 131.8468 110.9502 110.934 111.2955 107.822 107.869 107.8194 111.5741 121.5866 126.8385 106.3095 106.4724 112.7549 106.1435 112.0955 112.5697 119.2744 120.1943 120.5313 119.2236 119.5952 121.181 110.5285 121.6392 127.8319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -67.9864 54.7056 172.5636 -176.2978 63.0602 -55.2807 168.8074 -10.4644 -10.0098 170.7184 -178.8463 1.6311 0.1538 -179.3687 179.0842 -1.2141 0.0594 179.7611 175.4877 -5.3271 100.8822 -84.2719 -0.2423 -179.9248 0.3454 -179.8432 -53.4903 -177.615 65.0718 127.3131 3.1884 -114.1248 64.1762 -174.0357 -58.9632 -175.6569 -53.8688 61.2036 -55.7056 66.0824 -178.8451 175.8402 -5.0653 0.9249 -179.9805 -175.9291 4.0129 -0.9414 179.0005 58.7534 178.5783 -61.371 -61.5371 58.2878 178.3385 -179.0664 -59.2415 60.8092 -0.4168 179.4589 -179.5118 0.3638 -178.7157 -58.7856 60.7988 0.3889 120.3189 -120.0966 0.4473 -179.6144 -179.494 0.4442 -179.9693 -0.0976 0.1551 -179.9732 -0.3072 179.896 179.1524 -0.6443 179.9558 0.0845 0.0178 -179.8535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00186 0.00202 0.00231 0.00349 0.00506 0.00590 0.00643 0.00833 0.00920 0.01230 0.01480 0.01691 0.01782 0.01971 0.02035 0.02277 0.02538 0.02648 0.02723 0.02750 0.02849 0.03149 0.03468 0.03781 0.04496 0.04505 0.04715 0.04828 0.05244 0.05804 0.05895 0.06300 0.07154 0.07345 0.09743 0.10107 0.10374 0.10617 0.10826 0.11282 0.11359 0.11506 0.11987 0.12067 0.12181 0.12542 0.13063 0.13594 0.14014 0.15523 0.15583 0.16365 0.18241 0.18848 0.19158 0.19404 0.20245 0.20861 0.21580 0.22324 0.22797 0.22905 0.23396 0.23547 0.23759 0.23916 0.24360 0.25126 0.26887 0.27808 0.28670 0.30419 0.31237 0.31278 0.31656 0.31775 0.32442 0.32543 0.32897 0.33203 0.33328 0.33492 0.33596 0.34124 0.34711 0.34980 0.35990 0.36123 0.36459 0.36801 0.37305 0.37664 0.38200 0.38813 0.39344 0.39792 0.41166 0.42206 0.44036 0.45208 0.46452 0.46628 0.46828 0.48755 0.50353 0.51061 0.58163 0.75572 Angle between quadratic step and forces= 75.72 degrees. 1 2 0.00066481 0.00000017 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33147 2.55383 2.57465 2.56403 2.67292 2.71937 2.66258 2.63601 2.61117 2.40006 2.64836 2.46896 2.62592 2.87940 2.06694 2.06591 2.86886 2.07474 2.07592 2.65911 2.64563 2.89108 2.07069 2.07048 2.63533 2.84039 2.62480 2.04623 2.62193 2.04306 2.57094 2.03101 2.07001 2.06720 2.06573 2.03594 2.62873 2.04652 2.03900 1.98885 2.22946 2.19607 1.85752 2.14450 1.84761 2.05130 2.02361 2.20819 1.97509 1.94199 1.86704 1.89660 1.89389 1.88662 1.89509 1.91303 1.90417 1.92640 1.93614 1.88888 2.11741 2.09325 2.06911 1.98068 1.87365 1.89580 1.92016 1.92612 1.86300 2.10682 2.08862 2.08764 2.11242 2.07595 2.09481 2.08117 2.10069 2.10132 1.84321 2.13877 2.30116 1.93645 1.93616 1.94247 1.88185 1.88267 1.88180 1.94734 2.12209 2.21375 1.85545 1.85829 1.96794 1.85255 1.95644 1.96471 2.08173 2.09779 2.10367 2.08085 2.08733 2.11501 1.92909 2.12301 2.23109 -1.18659 0.95479 3.01180 -3.07698 1.10061 -0.96483 2.94624 -0.18264 -0.17470 2.97960 -3.12146 0.02847 0.00269 -3.13057 3.12561 -0.02119 0.00104 3.13742 3.06284 -0.09297 1.76073 -1.47082 -0.00423 -3.14028 0.00603 -3.13886 -0.93358 -3.09997 1.13572 2.22203 0.05565 -1.99185 1.12009 -3.03750 -1.02910 -3.06579 -0.94019 1.06820 -0.97225 1.15336 -3.12144 3.06899 -0.08841 0.01614 -3.14125 -3.07054 0.07004 -0.01643 3.12415 1.02544 3.11678 -1.07113 -1.07402 1.01731 3.11259 -3.12530 -1.03396 1.06132 -0.00727 3.13215 -3.13307 0.00635 -3.11918 -1.02600 1.06114 0.00679 2.09996 -2.09608 0.00781 -3.13486 -3.13276 0.00775 -3.14106 -0.00170 0.00271 -3.14112 -0.00536 3.13978 3.12680 -0.01125 3.14082 0.00148 0.00031 -3.13904 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00012 -0.00013 -0.00007 0.00024 0.00024 0.00023 0.00049 0.00057 0.00021 0.00029 -0.00023 -0.00031 0.00001 -0.00007 0.00022 0.00024 -0.00002 0.00001 -0.00003 -0.00012 0.00067 0.00065 0.00002 -0.00001 -0.00001 -0.00003 -0.00037 -0.00036 -0.00041 -0.00027 -0.00027 -0.00032 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 -0.00004 -0.00006 -0.00002 -0.00004 0.00006 0.00005 0.00004 0.00003 0.00006 0.00006 0.00007 0.00008 0.00009 0.00009 0.00005 0.00006 0.00007 -0.00001 0.00000 0.00000 0.00002 0.00022 0.00022 0.00024 0.00020 0.00021 0.00022 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 0.00009 0.00010 -0.00001 -0.00001 -0.00001 -0.00001 3.33146 2.55386 2.57464 2.56406 2.67294 2.71936 2.66259 2.63600 2.61117 2.40005 2.64835 2.46897 2.62591 2.87941 2.06693 2.06590 2.86887 2.07474 2.07592 2.65911 2.64562 2.89108 2.07069 2.07048 2.63530 2.84037 2.62480 2.04622 2.62193 2.04306 2.57093 2.03101 2.07001 2.06719 2.06572 2.03594 2.62872 2.04652 2.03900 1.98885 2.22947 2.19606 1.85752 2.14447 1.84761 2.05128 2.02361 2.20822 1.97507 1.94200 1.86703 1.89660 1.89386 1.88667 1.89509 1.91303 1.90419 1.92639 1.93613 1.88889 2.11737 2.09330 2.06910 1.98066 1.87364 1.89581 1.92017 1.92613 1.86302 2.10684 2.08859 2.08765 2.11241 2.07596 2.09481 2.08115 2.10071 2.10133 1.84322 2.13876 2.30117 1.93644 1.93616 1.94245 1.88186 1.88267 1.88182 1.94733 2.12208 2.21376 1.85544 1.85827 1.96794 1.85255 1.95646 1.96472 2.08174 2.09779 2.10366 2.08084 2.08733 2.11501 1.92909 2.12301 2.23109 -1.18671 0.95466 3.01173 -3.07674 1.10085 -0.96460 2.94674 -0.18206 -0.17450 2.97989 -3.12169 0.02816 0.00269 -3.13064 3.12583 -0.02095 0.00102 3.13743 3.06281 -0.09310 1.76140 -1.47018 -0.00421 -3.14029 0.00602 -3.13888 -0.93395 -3.10033 1.13531 2.22176 0.05538 -1.99217 1.12006 -3.03753 -1.02912 -3.06582 -0.94023 1.06818 -0.97228 1.15331 -3.12147 3.06895 -0.08846 0.01612 -3.14129 -3.07048 0.07009 -0.01639 3.12418 1.02550 3.11684 -1.07106 -1.07394 1.01740 3.11269 -3.12524 -1.03390 1.06139 -0.00728 3.13215 -3.13307 0.00637 -3.11896 -1.02578 1.06138 0.00699 2.10017 -2.09586 0.00779 -3.13488 -3.13277 0.00774 -3.14103 -0.00167 0.00272 -3.14111 -0.00536 3.13980 3.12689 -0.01114 3.14081 0.00146 0.00030 -3.13905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002355 0.000665 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.589425e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.0402324110 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411802409 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.191406 0.000000 6.097287 2.171808 0.000000 6.101421 2.169610 2.173757 0.000000 7.541500 6.569154 4.701617 5.962924 0.000000 8.126419 5.847687 3.996060 4.377554 2.933797 0.000000 5.953106 4.223350 2.960140 2.919421 3.519170 2.291843 0.000000 10.020770 7.452306 5.757971 5.611544 4.853364 2.223496 4.086606 0.000000 6.771066 4.869890 3.115938 3.725511 2.453158 1.408975 1.270056 3.574393 0.000000 6.705764 5.168071 3.295744 4.621618 1.414451 2.487052 2.497608 4.681007 1.523715 0.000000 7.205703 7.163033 5.548376 6.497710 1.439031 3.571503 3.743630 5.324332 3.010111 2.392527 0.000000 4.553932 3.675012 2.973907 2.995041 4.010320 3.615475 1.401452 5.483231 2.347166 2.939955 4.032936 0.000000 8.441552 8.645447 6.963260 7.980654 2.401617 4.647994 5.203102 6.055342 4.384484 3.699888 1.518135 5.541750 0.000000 4.021640 2.378433 2.378253 2.380269 4.970091 4.562382 2.448314 6.399601 3.321432 3.710200 5.201312 1.407141 6.711060 0.000000 4.022625 4.790819 4.285605 4.302506 4.223685 4.409552 2.425335 6.223444 3.183106 3.528867 3.772877 1.400007 5.169767 2.413125 0.000000 2.724222 2.715116 3.453111 3.452996 5.896972 5.884719 3.720812 7.752378 4.580150 4.740634 5.962970 2.435001 7.418541 1.394555 2.788729 0.000000 9.267618 6.785067 4.743658 5.459961 2.991855 1.394918 3.611667 2.260028 2.517319 2.950051 3.904982 4.854477 4.634019 5.719524 5.613619 7.027588 0.000000 8.787024 9.127497 7.447947 8.777062 2.975080 5.705163 6.198060 7.251792 5.318102 4.255904 2.548807 6.370615 1.529891 7.357170 6.016462 7.931882 5.525687 0.000000 8.726205 6.380511 4.785279 4.554564 4.201111 1.381773 2.811652 1.306519 2.484673 3.805524 4.581103 4.201046 5.566801 5.153153 4.955853 6.486184 2.223801 6.789471 0.000000 5.224208 1.351427 1.362445 1.356827 5.425022 4.540885 2.883795 6.196586 3.555522 4.028780 5.987940 2.516569 7.483352 1.503072 3.792634 2.505105 5.556931 8.093223 5.080663 0.000000 2.732271 4.971262 4.964690 4.978411 5.277318 5.761930 3.701578 7.602205 4.476150 4.595835 4.760726 2.427813 6.051969 2.789050 1.388983 2.420468 6.936599 6.700240 6.325279 4.292095 0.000000 1.762937 4.102511 4.615006 4.622278 6.014829 6.373160 4.190402 8.261850 5.031524 5.098872 5.762733 2.790999 7.117342 2.400049 2.398744 1.387463 7.539955 7.624656 6.969697 3.776468 1.391066 0.000000 10.321023 7.666455 5.726581 6.085376 4.245109 2.194977 4.450034 1.389578 3.572082 4.266074 4.968333 5.803891 5.535752 6.688058 6.559173 8.039190 1.360481 6.542335 2.151799 6.439251 7.926966 8.567998 0.000000 5.712850 4.717844 3.159655 4.541693 2.078311 3.391718 2.630285 5.612592 2.141243 1.093779 2.637703 2.502084 4.016341 3.115539 2.934985 3.920215 4.023605 4.415261 4.607920 3.698442 3.774819 4.185589 5.317127 0.000000 7.292084 5.070192 3.012575 4.674577 2.024511 2.785515 3.143342 4.846447 2.138837 1.093230 3.304860 3.641717 4.419584 4.105771 4.442465 5.163424 2.897635 4.753293 4.137444 4.056853 5.432118 5.728948 4.233622 1.770397 0.000000 7.204740 7.094620 5.557756 6.144927 2.082454 3.110678 3.247324 4.668829 2.693709 2.683612 1.097905 3.708797 2.161187 5.027600 3.427090 5.877973 3.688264 3.494069 3.864830 5.837295 4.576094 5.676515 4.569010 3.021161 3.682943 0.000000 6.293378 6.841951 5.462000 6.444568 2.076580 4.255092 3.840651 6.168150 3.366440 2.617237 1.098532 3.731437 2.168679 4.796366 3.234435 5.334189 4.766702 2.784069 5.276618 5.769520 3.981154 4.975480 5.898351 2.383479 3.569895 1.779487 0.000000 8.470266 9.199043 7.661772 8.486297 3.331404 5.284185 5.627114 6.558064 4.994510 4.498208 2.120782 5.867213 1.095763 7.106358 5.260377 7.714349 5.424913 2.165394 6.033107 8.027667 6.047835 7.237939 6.212086 4.692401 5.334727 2.417464 2.506502 0.000000 9.311765 9.058081 7.236525 8.201091 2.625056 4.411830 5.431022 5.493694 4.489084 3.975137 2.137161 6.017112 1.095652 7.219540 5.810740 8.072609 4.151347 2.169639 5.227974 7.841066 6.833818 7.889971 4.875442 4.542861 4.569399 2.484231 3.061162 1.758647 0.000000 4.878531 5.759520 5.004921 5.021155 3.935563 4.208827 2.637983 5.879308 3.178391 3.573964 3.190903 2.144709 4.469634 3.392617 1.082816 3.871511 5.361665 5.485998 4.679925 4.658464 2.146361 3.382862 6.227932 3.195630 4.610854 2.663820 2.776975 4.421629 5.079808 0.000000 2.860149 2.353743 3.693526 3.686438 6.748470 6.689023 4.597910 8.522224 5.421774 5.528460 6.929285 3.415362 8.378421 2.153550 3.869860 1.081141 7.781374 8.800804 7.286459 2.709663 3.398989 2.147539 8.789175 4.709786 5.792945 6.898383 6.293694 8.719875 9.029938 4.952645 0.000000 9.329777 6.923689 4.787086 5.899425 2.541402 2.171140 4.075791 3.316046 2.843220 2.688516 3.710254 5.140059 4.312028 5.925280 5.858748 7.159377 1.074765 4.938172 3.250639 5.771498 7.099655 7.659673 2.226434 3.770789 2.406786 3.803877 4.547794 5.245735 3.863053 5.652046 7.877209 0.000000 8.098251 8.940422 7.446902 8.797061 3.378152 6.201859 6.308645 7.928865 5.579363 4.442782 2.809078 6.236867 2.176900 7.133980 5.738575 7.525612 6.206777 1.095403 7.318026 7.994228 6.212331 7.096145 7.310162 4.327714 4.999924 3.792795 2.596820 2.525302 3.083118 5.292442 8.366350 5.637723 0.000000 9.754239 10.218271 8.513313 9.826631 3.960149 6.553524 7.197233 7.905035 6.297584 5.294630 3.493740 7.415011 2.175573 8.435147 7.008064 9.001005 6.255207 1.093914 7.563595 9.173944 7.672733 8.643037 7.150673 5.504059 5.751586 4.318558 3.785710 2.503756 2.514830 6.403746 9.877579 5.663361 1.769193 0.000000 8.993545 8.811747 7.023010 8.538191 2.694022 5.487604 6.149943 7.080546 5.145284 3.925246 2.833284 6.395607 2.179508 7.264488 6.265072 7.910968 5.136307 1.093136 6.679703 7.823168 6.998527 7.779038 6.218059 4.180471 4.183882 3.847629 3.150350 3.081035 2.529657 5.870683 8.707339 4.383496 1.769093 1.767332 0.000000 8.266114 6.136035 4.853918 4.177082 4.793108 2.151636 2.603014 2.134390 2.779961 4.262200 4.965391 3.882513 6.057509 4.824276 4.583775 6.098279 3.250633 7.347044 1.077373 4.852759 5.904704 6.540876 3.205400 4.871805 4.724908 4.121933 5.511413 6.385882 5.844189 4.342577 6.905868 4.230931 7.767792 8.153094 7.340849 0.000000 2.875211 6.025076 6.018454 6.033286 5.769752 6.497770 4.571298 8.279330 5.266919 5.309392 5.017640 3.407654 6.130504 3.872018 2.148290 3.401039 7.636499 6.747856 7.031647 5.375062 1.082970 2.153718 8.607434 4.496798 6.215544 4.844717 4.157413 5.949117 6.987326 2.475455 4.292250 7.782397 6.167626 7.637609 7.192602 6.600959 0.000000 11.365051 8.594436 6.614967 7.046183 4.969004 3.251074 5.520166 2.160597 4.598180 5.135887 5.730212 6.864092 6.087105 7.722590 7.608478 9.074970 2.194508 6.998524 3.175011 7.408307 8.972714 9.617074 1.078994 6.215348 4.991575 5.409512 6.716254 6.785001 5.293870 7.248548 9.802720 2.739799 7.858568 7.488958 6.614695 4.191951 9.635286 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956935 0.1555006 0.1161047 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.41D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.16D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21525964832 -1580.21525965 1 1.574853862099e+03 -7.969370697473e+03 2.687304473140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.81D+02 5.91D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.83D+01 1.22D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.12D-01 5.38D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.10D-03 4.28D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 5.62D-06 2.16D-04. 102 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.16D-08 1.16D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 1.75D-11 3.94D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 2.55D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 724 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.971 45.651 268.855 4.148 -6.468 229.965 391.553 43.964 295.840 6.205 -8.686 269.203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88876.100S Thu Dec 16 10:07:59 2021 2.25424025e-01 2.48289456e+00 4.42933677e-01 3.74971432e+02 4.56509857e+01 2.68855212e+02 4.14809163e+00 -6.46841935e+00 2.29964892e+02 -4.8779 -0.0013 -0.0005 0.0018 4.9824 9.1131 15.4333 22.9290 34.3504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3971 22.2123 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0.000001730 -0.000002965 -0.000003052 0.000003616 -0.000004618 0.000001433 -0.000004372 -0.000001712 -0.000000329 -0.000002982 0.000005244 -0.000000277 -0.000003841 -0.000008236 -0.000001370 -0.000003255 -0.000006795 0.000000257 -0.000005274 -0.000003294 -0.000002249 0.000006881 0.000005799 -0.000003850 0.000002027 -0.000008911 0.000001450 0.000004292 0.000012273 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF12 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF124 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.0402324110 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411802409 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.191406 0.000000 6.097287 2.171808 0.000000 6.101421 2.169610 2.173757 0.000000 7.541500 6.569154 4.701617 5.962924 0.000000 8.126419 5.847687 3.996060 4.377554 2.933797 0.000000 5.953106 4.223350 2.960140 2.919421 3.519170 2.291843 0.000000 10.020770 7.452306 5.757971 5.611544 4.853364 2.223496 4.086606 0.000000 6.771066 4.869890 3.115938 3.725511 2.453158 1.408975 1.270056 3.574393 0.000000 6.705764 5.168071 3.295744 4.621618 1.414451 2.487052 2.497608 4.681007 1.523715 0.000000 7.205703 7.163033 5.548376 6.497710 1.439031 3.571503 3.743630 5.324332 3.010111 2.392527 0.000000 4.553932 3.675012 2.973907 2.995041 4.010320 3.615475 1.401452 5.483231 2.347166 2.939955 4.032936 0.000000 8.441552 8.645447 6.963260 7.980654 2.401617 4.647994 5.203102 6.055342 4.384484 3.699888 1.518135 5.541750 0.000000 4.021640 2.378433 2.378253 2.380269 4.970091 4.562382 2.448314 6.399601 3.321432 3.710200 5.201312 1.407141 6.711060 0.000000 4.022625 4.790819 4.285605 4.302506 4.223685 4.409552 2.425335 6.223444 3.183106 3.528867 3.772877 1.400007 5.169767 2.413125 0.000000 2.724222 2.715116 3.453111 3.452996 5.896972 5.884719 3.720812 7.752378 4.580150 4.740634 5.962970 2.435001 7.418541 1.394555 2.788729 0.000000 9.267618 6.785067 4.743658 5.459961 2.991855 1.394918 3.611667 2.260028 2.517319 2.950051 3.904982 4.854477 4.634019 5.719524 5.613619 7.027588 0.000000 8.787024 9.127497 7.447947 8.777062 2.975080 5.705163 6.198060 7.251792 5.318102 4.255904 2.548807 6.370615 1.529891 7.357170 6.016462 7.931882 5.525687 0.000000 8.726205 6.380511 4.785279 4.554564 4.201111 1.381773 2.811652 1.306519 2.484673 3.805524 4.581103 4.201046 5.566801 5.153153 4.955853 6.486184 2.223801 6.789471 0.000000 5.224208 1.351427 1.362445 1.356827 5.425022 4.540885 2.883795 6.196586 3.555522 4.028780 5.987940 2.516569 7.483352 1.503072 3.792634 2.505105 5.556931 8.093223 5.080663 0.000000 2.732271 4.971262 4.964690 4.978411 5.277318 5.761930 3.701578 7.602205 4.476150 4.595835 4.760726 2.427813 6.051969 2.789050 1.388983 2.420468 6.936599 6.700240 6.325279 4.292095 0.000000 1.762937 4.102511 4.615006 4.622278 6.014829 6.373160 4.190402 8.261850 5.031524 5.098872 5.762733 2.790999 7.117342 2.400049 2.398744 1.387463 7.539955 7.624656 6.969697 3.776468 1.391066 0.000000 10.321023 7.666455 5.726581 6.085376 4.245109 2.194977 4.450034 1.389578 3.572082 4.266074 4.968333 5.803891 5.535752 6.688058 6.559173 8.039190 1.360481 6.542335 2.151799 6.439251 7.926966 8.567998 0.000000 5.712850 4.717844 3.159655 4.541693 2.078311 3.391718 2.630285 5.612592 2.141243 1.093779 2.637703 2.502084 4.016341 3.115539 2.934985 3.920215 4.023605 4.415261 4.607920 3.698442 3.774819 4.185589 5.317127 0.000000 7.292084 5.070192 3.012575 4.674577 2.024511 2.785515 3.143342 4.846447 2.138837 1.093230 3.304860 3.641717 4.419584 4.105771 4.442465 5.163424 2.897635 4.753293 4.137444 4.056853 5.432118 5.728948 4.233622 1.770397 0.000000 7.204740 7.094620 5.557756 6.144927 2.082454 3.110678 3.247324 4.668829 2.693709 2.683612 1.097905 3.708797 2.161187 5.027600 3.427090 5.877973 3.688264 3.494069 3.864830 5.837295 4.576094 5.676515 4.569010 3.021161 3.682943 0.000000 6.293378 6.841951 5.462000 6.444568 2.076580 4.255092 3.840651 6.168150 3.366440 2.617237 1.098532 3.731437 2.168679 4.796366 3.234435 5.334189 4.766702 2.784069 5.276618 5.769520 3.981154 4.975480 5.898351 2.383479 3.569895 1.779487 0.000000 8.470266 9.199043 7.661772 8.486297 3.331404 5.284185 5.627114 6.558064 4.994510 4.498208 2.120782 5.867213 1.095763 7.106358 5.260377 7.714349 5.424913 2.165394 6.033107 8.027667 6.047835 7.237939 6.212086 4.692401 5.334727 2.417464 2.506502 0.000000 9.311765 9.058081 7.236525 8.201091 2.625056 4.411830 5.431022 5.493694 4.489084 3.975137 2.137161 6.017112 1.095652 7.219540 5.810740 8.072609 4.151347 2.169639 5.227974 7.841066 6.833818 7.889971 4.875442 4.542861 4.569399 2.484231 3.061162 1.758647 0.000000 4.878531 5.759520 5.004921 5.021155 3.935563 4.208827 2.637983 5.879308 3.178391 3.573964 3.190903 2.144709 4.469634 3.392617 1.082816 3.871511 5.361665 5.485998 4.679925 4.658464 2.146361 3.382862 6.227932 3.195630 4.610854 2.663820 2.776975 4.421629 5.079808 0.000000 2.860149 2.353743 3.693526 3.686438 6.748470 6.689023 4.597910 8.522224 5.421774 5.528460 6.929285 3.415362 8.378421 2.153550 3.869860 1.081141 7.781374 8.800804 7.286459 2.709663 3.398989 2.147539 8.789175 4.709786 5.792945 6.898383 6.293694 8.719875 9.029938 4.952645 0.000000 9.329777 6.923689 4.787086 5.899425 2.541402 2.171140 4.075791 3.316046 2.843220 2.688516 3.710254 5.140059 4.312028 5.925280 5.858748 7.159377 1.074765 4.938172 3.250639 5.771498 7.099655 7.659673 2.226434 3.770789 2.406786 3.803877 4.547794 5.245735 3.863053 5.652046 7.877209 0.000000 8.098251 8.940422 7.446902 8.797061 3.378152 6.201859 6.308645 7.928865 5.579363 4.442782 2.809078 6.236867 2.176900 7.133980 5.738575 7.525612 6.206777 1.095403 7.318026 7.994228 6.212331 7.096145 7.310162 4.327714 4.999924 3.792795 2.596820 2.525302 3.083118 5.292442 8.366350 5.637723 0.000000 9.754239 10.218271 8.513313 9.826631 3.960149 6.553524 7.197233 7.905035 6.297584 5.294630 3.493740 7.415011 2.175573 8.435147 7.008064 9.001005 6.255207 1.093914 7.563595 9.173944 7.672733 8.643037 7.150673 5.504059 5.751586 4.318558 3.785710 2.503756 2.514830 6.403746 9.877579 5.663361 1.769193 0.000000 8.993545 8.811747 7.023010 8.538191 2.694022 5.487604 6.149943 7.080546 5.145284 3.925246 2.833284 6.395607 2.179508 7.264488 6.265072 7.910968 5.136307 1.093136 6.679703 7.823168 6.998527 7.779038 6.218059 4.180471 4.183882 3.847629 3.150350 3.081035 2.529657 5.870683 8.707339 4.383496 1.769093 1.767332 0.000000 8.266114 6.136035 4.853918 4.177082 4.793108 2.151636 2.603014 2.134390 2.779961 4.262200 4.965391 3.882513 6.057509 4.824276 4.583775 6.098279 3.250633 7.347044 1.077373 4.852759 5.904704 6.540876 3.205400 4.871805 4.724908 4.121933 5.511413 6.385882 5.844189 4.342577 6.905868 4.230931 7.767792 8.153094 7.340849 0.000000 2.875211 6.025076 6.018454 6.033286 5.769752 6.497770 4.571298 8.279330 5.266919 5.309392 5.017640 3.407654 6.130504 3.872018 2.148290 3.401039 7.636499 6.747856 7.031647 5.375062 1.082970 2.153718 8.607434 4.496798 6.215544 4.844717 4.157413 5.949117 6.987326 2.475455 4.292250 7.782397 6.167626 7.637609 7.192602 6.600959 0.000000 11.365051 8.594436 6.614967 7.046183 4.969004 3.251074 5.520166 2.160597 4.598180 5.135887 5.730212 6.864092 6.087105 7.722590 7.608478 9.074970 2.194508 6.998524 3.175011 7.408307 8.972714 9.617074 1.078994 6.215348 4.991575 5.409512 6.716254 6.785001 5.293870 7.248548 9.802720 2.739799 7.858568 7.488958 6.614695 4.191951 9.635286 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956935 0.1555006 0.1161047 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.41D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.16D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21525964830 -1580.21525965 1 1.574853861987e+03 -7.969370698479e+03 2.687304474258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1060.700S Thu Dec 16 10:09:14 2021 GINC-BELVIS27 PAULAPLA 16-Dec-2021 0 Wavefunction triflumizole_E CONF124 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2152596 RMSD=5.740e-09 Dipole=-0.3601113,2.4300091,-0.6141236 Quadrupole=-6.7122737,1.7868263,4.9254474,7.6487164,-8.0509948,7.8241684 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0226784443 1.703625986 0.4224812911 0 -2.7048155164 -2.6576296391 -1.1767869 0 -0.6519029339 -2.0590552566 -1.5562708926 0 -1.1755710837 -3.0309101366 0.3162911087 0 2.3452358587 1.5436511697 -1.1782908561 0 2.6647990388 -0.9304133375 0.3657456067 0 0.4339640242 -0.6451622757 0.8068266542 0 4.2115347444 -2.028323044 1.5259775192 0 1.4136007781 -0.3656042234 0.0484060173 0 1.3754360238 0.514147756 -1.1950914815 0 2.1070255203 2.5544608918 -0.1821331967 0 -0.8362179378 -0.0739781666 0.6504511508 0 3.1595274906 3.63828999 -0.331424324 0 -1.8821938946 -0.7767783028 0.0243109267 0 -1.1146056805 1.1759784122 1.2162509508 0 -3.1635593137 -0.231213899 -0.0481091731 0 3.817509062 -0.9479306195 -0.4195876498 0 3.0808223035 4.3850887435 -1.6643400552 0 2.9757064087 -1.6044200468 1.5312277713 0 -1.6114601521 -2.1211223975 -0.591048539 0 -2.3884460859 1.7254118282 1.1474997411 0 -3.4024562893 1.0147671709 0.5135970519 0 4.7455826013 -1.6267489559 0.3075935525 0 0.3662888843 0.9214700278 -1.3049224288 0 1.5868499412 -0.109235573 -2.0679315738 0 2.1599451207 2.1054681578 0.818367215 0 1.097858493 2.9655443363 -0.3212878091 0 3.0265888826 4.3396650232 0.4998978195 0 4.1490096157 3.1846691114 -0.2064983969 0 -0.3182194745 1.7149687664 1.7139944277 0 -3.9609793394 -0.7723296147 -0.5381914678 0 3.8649786602 -0.4825423051 -1.3872030837 0 2.100338417 4.8565816386 -1.7918279494 0 3.8397516814 5.171130985 -1.7173579941 0 3.2400988127 3.7088419008 -2.5082992218 0 2.25225844 -1.7323905278 2.3192497102 0 -2.5872085507 2.6961844188 1.5844426777 0 5.7653654039 -1.8506065381 0.0352703967 Gaussian 16 16-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF12 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF124 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2127.0402324110 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411802409 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.191406 0.000000 6.097287 2.171808 0.000000 6.101421 2.169610 2.173757 0.000000 7.541500 6.569154 4.701617 5.962924 0.000000 8.126419 5.847687 3.996060 4.377554 2.933797 0.000000 5.953106 4.223350 2.960140 2.919421 3.519170 2.291843 0.000000 10.020770 7.452306 5.757971 5.611544 4.853364 2.223496 4.086606 0.000000 6.771066 4.869890 3.115938 3.725511 2.453158 1.408975 1.270056 3.574393 0.000000 6.705764 5.168071 3.295744 4.621618 1.414451 2.487052 2.497608 4.681007 1.523715 0.000000 7.205703 7.163033 5.548376 6.497710 1.439031 3.571503 3.743630 5.324332 3.010111 2.392527 0.000000 4.553932 3.675012 2.973907 2.995041 4.010320 3.615475 1.401452 5.483231 2.347166 2.939955 4.032936 0.000000 8.441552 8.645447 6.963260 7.980654 2.401617 4.647994 5.203102 6.055342 4.384484 3.699888 1.518135 5.541750 0.000000 4.021640 2.378433 2.378253 2.380269 4.970091 4.562382 2.448314 6.399601 3.321432 3.710200 5.201312 1.407141 6.711060 0.000000 4.022625 4.790819 4.285605 4.302506 4.223685 4.409552 2.425335 6.223444 3.183106 3.528867 3.772877 1.400007 5.169767 2.413125 0.000000 2.724222 2.715116 3.453111 3.452996 5.896972 5.884719 3.720812 7.752378 4.580150 4.740634 5.962970 2.435001 7.418541 1.394555 2.788729 0.000000 9.267618 6.785067 4.743658 5.459961 2.991855 1.394918 3.611667 2.260028 2.517319 2.950051 3.904982 4.854477 4.634019 5.719524 5.613619 7.027588 0.000000 8.787024 9.127497 7.447947 8.777062 2.975080 5.705163 6.198060 7.251792 5.318102 4.255904 2.548807 6.370615 1.529891 7.357170 6.016462 7.931882 5.525687 0.000000 8.726205 6.380511 4.785279 4.554564 4.201111 1.381773 2.811652 1.306519 2.484673 3.805524 4.581103 4.201046 5.566801 5.153153 4.955853 6.486184 2.223801 6.789471 0.000000 5.224208 1.351427 1.362445 1.356827 5.425022 4.540885 2.883795 6.196586 3.555522 4.028780 5.987940 2.516569 7.483352 1.503072 3.792634 2.505105 5.556931 8.093223 5.080663 0.000000 2.732271 4.971262 4.964690 4.978411 5.277318 5.761930 3.701578 7.602205 4.476150 4.595835 4.760726 2.427813 6.051969 2.789050 1.388983 2.420468 6.936599 6.700240 6.325279 4.292095 0.000000 1.762937 4.102511 4.615006 4.622278 6.014829 6.373160 4.190402 8.261850 5.031524 5.098872 5.762733 2.790999 7.117342 2.400049 2.398744 1.387463 7.539955 7.624656 6.969697 3.776468 1.391066 0.000000 10.321023 7.666455 5.726581 6.085376 4.245109 2.194977 4.450034 1.389578 3.572082 4.266074 4.968333 5.803891 5.535752 6.688058 6.559173 8.039190 1.360481 6.542335 2.151799 6.439251 7.926966 8.567998 0.000000 5.712850 4.717844 3.159655 4.541693 2.078311 3.391718 2.630285 5.612592 2.141243 1.093779 2.637703 2.502084 4.016341 3.115539 2.934985 3.920215 4.023605 4.415261 4.607920 3.698442 3.774819 4.185589 5.317127 0.000000 7.292084 5.070192 3.012575 4.674577 2.024511 2.785515 3.143342 4.846447 2.138837 1.093230 3.304860 3.641717 4.419584 4.105771 4.442465 5.163424 2.897635 4.753293 4.137444 4.056853 5.432118 5.728948 4.233622 1.770397 0.000000 7.204740 7.094620 5.557756 6.144927 2.082454 3.110678 3.247324 4.668829 2.693709 2.683612 1.097905 3.708797 2.161187 5.027600 3.427090 5.877973 3.688264 3.494069 3.864830 5.837295 4.576094 5.676515 4.569010 3.021161 3.682943 0.000000 6.293378 6.841951 5.462000 6.444568 2.076580 4.255092 3.840651 6.168150 3.366440 2.617237 1.098532 3.731437 2.168679 4.796366 3.234435 5.334189 4.766702 2.784069 5.276618 5.769520 3.981154 4.975480 5.898351 2.383479 3.569895 1.779487 0.000000 8.470266 9.199043 7.661772 8.486297 3.331404 5.284185 5.627114 6.558064 4.994510 4.498208 2.120782 5.867213 1.095763 7.106358 5.260377 7.714349 5.424913 2.165394 6.033107 8.027667 6.047835 7.237939 6.212086 4.692401 5.334727 2.417464 2.506502 0.000000 9.311765 9.058081 7.236525 8.201091 2.625056 4.411830 5.431022 5.493694 4.489084 3.975137 2.137161 6.017112 1.095652 7.219540 5.810740 8.072609 4.151347 2.169639 5.227974 7.841066 6.833818 7.889971 4.875442 4.542861 4.569399 2.484231 3.061162 1.758647 0.000000 4.878531 5.759520 5.004921 5.021155 3.935563 4.208827 2.637983 5.879308 3.178391 3.573964 3.190903 2.144709 4.469634 3.392617 1.082816 3.871511 5.361665 5.485998 4.679925 4.658464 2.146361 3.382862 6.227932 3.195630 4.610854 2.663820 2.776975 4.421629 5.079808 0.000000 2.860149 2.353743 3.693526 3.686438 6.748470 6.689023 4.597910 8.522224 5.421774 5.528460 6.929285 3.415362 8.378421 2.153550 3.869860 1.081141 7.781374 8.800804 7.286459 2.709663 3.398989 2.147539 8.789175 4.709786 5.792945 6.898383 6.293694 8.719875 9.029938 4.952645 0.000000 9.329777 6.923689 4.787086 5.899425 2.541402 2.171140 4.075791 3.316046 2.843220 2.688516 3.710254 5.140059 4.312028 5.925280 5.858748 7.159377 1.074765 4.938172 3.250639 5.771498 7.099655 7.659673 2.226434 3.770789 2.406786 3.803877 4.547794 5.245735 3.863053 5.652046 7.877209 0.000000 8.098251 8.940422 7.446902 8.797061 3.378152 6.201859 6.308645 7.928865 5.579363 4.442782 2.809078 6.236867 2.176900 7.133980 5.738575 7.525612 6.206777 1.095403 7.318026 7.994228 6.212331 7.096145 7.310162 4.327714 4.999924 3.792795 2.596820 2.525302 3.083118 5.292442 8.366350 5.637723 0.000000 9.754239 10.218271 8.513313 9.826631 3.960149 6.553524 7.197233 7.905035 6.297584 5.294630 3.493740 7.415011 2.175573 8.435147 7.008064 9.001005 6.255207 1.093914 7.563595 9.173944 7.672733 8.643037 7.150673 5.504059 5.751586 4.318558 3.785710 2.503756 2.514830 6.403746 9.877579 5.663361 1.769193 0.000000 8.993545 8.811747 7.023010 8.538191 2.694022 5.487604 6.149943 7.080546 5.145284 3.925246 2.833284 6.395607 2.179508 7.264488 6.265072 7.910968 5.136307 1.093136 6.679703 7.823168 6.998527 7.779038 6.218059 4.180471 4.183882 3.847629 3.150350 3.081035 2.529657 5.870683 8.707339 4.383496 1.769093 1.767332 0.000000 8.266114 6.136035 4.853918 4.177082 4.793108 2.151636 2.603014 2.134390 2.779961 4.262200 4.965391 3.882513 6.057509 4.824276 4.583775 6.098279 3.250633 7.347044 1.077373 4.852759 5.904704 6.540876 3.205400 4.871805 4.724908 4.121933 5.511413 6.385882 5.844189 4.342577 6.905868 4.230931 7.767792 8.153094 7.340849 0.000000 2.875211 6.025076 6.018454 6.033286 5.769752 6.497770 4.571298 8.279330 5.266919 5.309392 5.017640 3.407654 6.130504 3.872018 2.148290 3.401039 7.636499 6.747856 7.031647 5.375062 1.082970 2.153718 8.607434 4.496798 6.215544 4.844717 4.157413 5.949117 6.987326 2.475455 4.292250 7.782397 6.167626 7.637609 7.192602 6.600959 0.000000 11.365051 8.594436 6.614967 7.046183 4.969004 3.251074 5.520166 2.160597 4.598180 5.135887 5.730212 6.864092 6.087105 7.722590 7.608478 9.074970 2.194508 6.998524 3.175011 7.408307 8.972714 9.617074 1.078994 6.215348 4.991575 5.409512 6.716254 6.785001 5.293870 7.248548 9.802720 2.739799 7.858568 7.488958 6.614695 4.191951 9.635286 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956935 0.1555006 0.1161047 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.41D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.16D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21525964830 -1580.21525965 1 1.574853861987e+03 -7.969370698479e+03 2.687304474258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9546 313.52 0.0267 0.000 89 90 0.67711 89 91 -0.13090 -1580.06993154 2 Singlet-A 4.3577 284.52 0.0519 0.000 88 90 0.68827 88 91 -0.10602 3 Singlet-A 4.5893 270.16 0.0704 0.000 86 92 -0.17472 89 90 0.11795 89 91 0.64894 4 Singlet-A 4.9581 250.06 0.0109 0.000 88 90 0.10343 88 91 0.68570 5 Singlet-A 5.0860 243.78 0.4383 0.000 87 90 0.43880 89 92 0.52256 6 Singlet-A 5.1400 241.22 0.0591 0.000 85 90 0.26239 87 90 0.50085 89 91 -0.11335 89 92 -0.37260 7 Singlet-A 5.2894 234.40 0.0067 0.000 88 92 0.69579 8 Singlet-A 5.3558 231.50 0.0024 0.000 84 90 0.63246 84 91 -0.20413 85 90 -0.18868 9 Singlet-A 5.4788 226.30 0.2065 0.000 86 90 0.67061 86 91 -0.13232 10 Singlet-A 5.5888 221.84 0.0657 0.000 84 90 0.19890 85 90 0.55844 86 91 0.18864 87 90 -0.16343 87 91 -0.13868 89 92 0.16476 PT39736.400S Thu Dec 16 10:51:00 2021 GINC-BELVIS27 PAULAPLA 16-Dec-2021 0 Electronic spectrum triflumizole_E CONF124 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2152596 RMSD=1.898e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0226784443 1.703625986 0.4224812911 0 -2.7048155164 -2.6576296391 -1.1767869 0 -0.6519029339 -2.0590552566 -1.5562708926 0 -1.1755710837 -3.0309101366 0.3162911087 0 2.3452358587 1.5436511697 -1.1782908561 0 2.6647990388 -0.9304133375 0.3657456067 0 0.4339640242 -0.6451622757 0.8068266542 0 4.2115347444 -2.028323044 1.5259775192 0 1.4136007781 -0.3656042234 0.0484060173 0 1.3754360238 0.514147756 -1.1950914815 0 2.1070255203 2.5544608918 -0.1821331967 0 -0.8362179378 -0.0739781666 0.6504511508 0 3.1595274906 3.63828999 -0.331424324 0 -1.8821938946 -0.7767783028 0.0243109267 0 -1.1146056805 1.1759784122 1.2162509508 0 -3.1635593137 -0.231213899 -0.0481091731 0 3.817509062 -0.9479306195 -0.4195876498 0 3.0808223035 4.3850887435 -1.6643400552 0 2.9757064087 -1.6044200468 1.5312277713 0 -1.6114601521 -2.1211223975 -0.591048539 0 -2.3884460859 1.7254118282 1.1474997411 0 -3.4024562893 1.0147671709 0.5135970519 0 4.7455826013 -1.6267489559 0.3075935525 0 0.3662888843 0.9214700278 -1.3049224288 0 1.5868499412 -0.109235573 -2.0679315738 0 2.1599451207 2.1054681578 0.818367215 0 1.097858493 2.9655443363 -0.3212878091 0 3.0265888826 4.3396650232 0.4998978195 0 4.1490096157 3.1846691114 -0.2064983969 0 -0.3182194745 1.7149687664 1.7139944277 0 -3.9609793394 -0.7723296147 -0.5381914678 0 3.8649786602 -0.4825423051 -1.3872030837 0 2.100338417 4.8565816386 -1.7918279494 0 3.8397516814 5.171130985 -1.7173579941 0 3.2400988127 3.7088419008 -2.5082992218 0 2.25225844 -1.7323905278 2.3192497102 0 -2.5872085507 2.6961844188 1.5844426777 0 5.7653654039 -1.8506065381 0.0352703967 Gaussian 16 16-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF12 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF124 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2127.0402324110 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0411802409 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.191406 0.000000 6.097287 2.171808 0.000000 6.101421 2.169610 2.173757 0.000000 7.541500 6.569154 4.701617 5.962924 0.000000 8.126419 5.847687 3.996060 4.377554 2.933797 0.000000 5.953106 4.223350 2.960140 2.919421 3.519170 2.291843 0.000000 10.020770 7.452306 5.757971 5.611544 4.853364 2.223496 4.086606 0.000000 6.771066 4.869890 3.115938 3.725511 2.453158 1.408975 1.270056 3.574393 0.000000 6.705764 5.168071 3.295744 4.621618 1.414451 2.487052 2.497608 4.681007 1.523715 0.000000 7.205703 7.163033 5.548376 6.497710 1.439031 3.571503 3.743630 5.324332 3.010111 2.392527 0.000000 4.553932 3.675012 2.973907 2.995041 4.010320 3.615475 1.401452 5.483231 2.347166 2.939955 4.032936 0.000000 8.441552 8.645447 6.963260 7.980654 2.401617 4.647994 5.203102 6.055342 4.384484 3.699888 1.518135 5.541750 0.000000 4.021640 2.378433 2.378253 2.380269 4.970091 4.562382 2.448314 6.399601 3.321432 3.710200 5.201312 1.407141 6.711060 0.000000 4.022625 4.790819 4.285605 4.302506 4.223685 4.409552 2.425335 6.223444 3.183106 3.528867 3.772877 1.400007 5.169767 2.413125 0.000000 2.724222 2.715116 3.453111 3.452996 5.896972 5.884719 3.720812 7.752378 4.580150 4.740634 5.962970 2.435001 7.418541 1.394555 2.788729 0.000000 9.267618 6.785067 4.743658 5.459961 2.991855 1.394918 3.611667 2.260028 2.517319 2.950051 3.904982 4.854477 4.634019 5.719524 5.613619 7.027588 0.000000 8.787024 9.127497 7.447947 8.777062 2.975080 5.705163 6.198060 7.251792 5.318102 4.255904 2.548807 6.370615 1.529891 7.357170 6.016462 7.931882 5.525687 0.000000 8.726205 6.380511 4.785279 4.554564 4.201111 1.381773 2.811652 1.306519 2.484673 3.805524 4.581103 4.201046 5.566801 5.153153 4.955853 6.486184 2.223801 6.789471 0.000000 5.224208 1.351427 1.362445 1.356827 5.425022 4.540885 2.883795 6.196586 3.555522 4.028780 5.987940 2.516569 7.483352 1.503072 3.792634 2.505105 5.556931 8.093223 5.080663 0.000000 2.732271 4.971262 4.964690 4.978411 5.277318 5.761930 3.701578 7.602205 4.476150 4.595835 4.760726 2.427813 6.051969 2.789050 1.388983 2.420468 6.936599 6.700240 6.325279 4.292095 0.000000 1.762937 4.102511 4.615006 4.622278 6.014829 6.373160 4.190402 8.261850 5.031524 5.098872 5.762733 2.790999 7.117342 2.400049 2.398744 1.387463 7.539955 7.624656 6.969697 3.776468 1.391066 0.000000 10.321023 7.666455 5.726581 6.085376 4.245109 2.194977 4.450034 1.389578 3.572082 4.266074 4.968333 5.803891 5.535752 6.688058 6.559173 8.039190 1.360481 6.542335 2.151799 6.439251 7.926966 8.567998 0.000000 5.712850 4.717844 3.159655 4.541693 2.078311 3.391718 2.630285 5.612592 2.141243 1.093779 2.637703 2.502084 4.016341 3.115539 2.934985 3.920215 4.023605 4.415261 4.607920 3.698442 3.774819 4.185589 5.317127 0.000000 7.292084 5.070192 3.012575 4.674577 2.024511 2.785515 3.143342 4.846447 2.138837 1.093230 3.304860 3.641717 4.419584 4.105771 4.442465 5.163424 2.897635 4.753293 4.137444 4.056853 5.432118 5.728948 4.233622 1.770397 0.000000 7.204740 7.094620 5.557756 6.144927 2.082454 3.110678 3.247324 4.668829 2.693709 2.683612 1.097905 3.708797 2.161187 5.027600 3.427090 5.877973 3.688264 3.494069 3.864830 5.837295 4.576094 5.676515 4.569010 3.021161 3.682943 0.000000 6.293378 6.841951 5.462000 6.444568 2.076580 4.255092 3.840651 6.168150 3.366440 2.617237 1.098532 3.731437 2.168679 4.796366 3.234435 5.334189 4.766702 2.784069 5.276618 5.769520 3.981154 4.975480 5.898351 2.383479 3.569895 1.779487 0.000000 8.470266 9.199043 7.661772 8.486297 3.331404 5.284185 5.627114 6.558064 4.994510 4.498208 2.120782 5.867213 1.095763 7.106358 5.260377 7.714349 5.424913 2.165394 6.033107 8.027667 6.047835 7.237939 6.212086 4.692401 5.334727 2.417464 2.506502 0.000000 9.311765 9.058081 7.236525 8.201091 2.625056 4.411830 5.431022 5.493694 4.489084 3.975137 2.137161 6.017112 1.095652 7.219540 5.810740 8.072609 4.151347 2.169639 5.227974 7.841066 6.833818 7.889971 4.875442 4.542861 4.569399 2.484231 3.061162 1.758647 0.000000 4.878531 5.759520 5.004921 5.021155 3.935563 4.208827 2.637983 5.879308 3.178391 3.573964 3.190903 2.144709 4.469634 3.392617 1.082816 3.871511 5.361665 5.485998 4.679925 4.658464 2.146361 3.382862 6.227932 3.195630 4.610854 2.663820 2.776975 4.421629 5.079808 0.000000 2.860149 2.353743 3.693526 3.686438 6.748470 6.689023 4.597910 8.522224 5.421774 5.528460 6.929285 3.415362 8.378421 2.153550 3.869860 1.081141 7.781374 8.800804 7.286459 2.709663 3.398989 2.147539 8.789175 4.709786 5.792945 6.898383 6.293694 8.719875 9.029938 4.952645 0.000000 9.329777 6.923689 4.787086 5.899425 2.541402 2.171140 4.075791 3.316046 2.843220 2.688516 3.710254 5.140059 4.312028 5.925280 5.858748 7.159377 1.074765 4.938172 3.250639 5.771498 7.099655 7.659673 2.226434 3.770789 2.406786 3.803877 4.547794 5.245735 3.863053 5.652046 7.877209 0.000000 8.098251 8.940422 7.446902 8.797061 3.378152 6.201859 6.308645 7.928865 5.579363 4.442782 2.809078 6.236867 2.176900 7.133980 5.738575 7.525612 6.206777 1.095403 7.318026 7.994228 6.212331 7.096145 7.310162 4.327714 4.999924 3.792795 2.596820 2.525302 3.083118 5.292442 8.366350 5.637723 0.000000 9.754239 10.218271 8.513313 9.826631 3.960149 6.553524 7.197233 7.905035 6.297584 5.294630 3.493740 7.415011 2.175573 8.435147 7.008064 9.001005 6.255207 1.093914 7.563595 9.173944 7.672733 8.643037 7.150673 5.504059 5.751586 4.318558 3.785710 2.503756 2.514830 6.403746 9.877579 5.663361 1.769193 0.000000 8.993545 8.811747 7.023010 8.538191 2.694022 5.487604 6.149943 7.080546 5.145284 3.925246 2.833284 6.395607 2.179508 7.264488 6.265072 7.910968 5.136307 1.093136 6.679703 7.823168 6.998527 7.779038 6.218059 4.180471 4.183882 3.847629 3.150350 3.081035 2.529657 5.870683 8.707339 4.383496 1.769093 1.767332 0.000000 8.266114 6.136035 4.853918 4.177082 4.793108 2.151636 2.603014 2.134390 2.779961 4.262200 4.965391 3.882513 6.057509 4.824276 4.583775 6.098279 3.250633 7.347044 1.077373 4.852759 5.904704 6.540876 3.205400 4.871805 4.724908 4.121933 5.511413 6.385882 5.844189 4.342577 6.905868 4.230931 7.767792 8.153094 7.340849 0.000000 2.875211 6.025076 6.018454 6.033286 5.769752 6.497770 4.571298 8.279330 5.266919 5.309392 5.017640 3.407654 6.130504 3.872018 2.148290 3.401039 7.636499 6.747856 7.031647 5.375062 1.082970 2.153718 8.607434 4.496798 6.215544 4.844717 4.157413 5.949117 6.987326 2.475455 4.292250 7.782397 6.167626 7.637609 7.192602 6.600959 0.000000 11.365051 8.594436 6.614967 7.046183 4.969004 3.251074 5.520166 2.160597 4.598180 5.135887 5.730212 6.864092 6.087105 7.722590 7.608478 9.074970 2.194508 6.998524 3.175011 7.408307 8.972714 9.617074 1.078994 6.215348 4.991575 5.409512 6.716254 6.785001 5.293870 7.248548 9.802720 2.739799 7.858568 7.488958 6.614695 4.191951 9.635286 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2956935 0.1555006 0.1161047 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1040 RedAO= T EigKep= 1.00D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.45D-07 NBFU= 1037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1153 1153 1153 1153 1153 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21947886915 -1580.29541970934 -0.075940840189 -1580.29536880719 0.000050902148 -1580.29601857546 -0.000649768268 -1580.29605848215 -0.000039906693 -1580.29606229060 -0.000003808449 -1580.29606360133 -0.000001310725 -1580.29606363947 -0.000000038137 -1580.29606364816 -0.000000008690 -1580.29606364859 -0.000000000438 -1580.29606364852 0.000000000070 -1580.29606364868 -0.000000000155 -1580.29606365 12 1.574470214555e+03 -7.969568953662e+03 2.687805572873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT36875.300S Thu Dec 16 11:29:40 2021 GINC-BELVIS27 PAULAPLA 16-Dec-2021 0 Single Point triflumizole_E CONF124 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2960636 RMSD=3.999e-09 Dipole=-0.2849535,2.3529131,-0.6187722 Quadrupole=-6.8688856,1.8767546,4.992131,7.7862728,-7.9583101,7.5465382 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0226784443 1.703625986 0.4224812911 0 -2.7048155164 -2.6576296391 -1.1767869 0 -0.6519029339 -2.0590552566 -1.5562708926 0 -1.1755710837 -3.0309101366 0.3162911087 0 2.3452358587 1.5436511697 -1.1782908561 0 2.6647990388 -0.9304133375 0.3657456067 0 0.4339640242 -0.6451622757 0.8068266542 0 4.2115347444 -2.028323044 1.5259775192 0 1.4136007781 -0.3656042234 0.0484060173 0 1.3754360238 0.514147756 -1.1950914815 0 2.1070255203 2.5544608918 -0.1821331967 0 -0.8362179378 -0.0739781666 0.6504511508 0 3.1595274906 3.63828999 -0.331424324 0 -1.8821938946 -0.7767783028 0.0243109267 0 -1.1146056805 1.1759784122 1.2162509508 0 -3.1635593137 -0.231213899 -0.0481091731 0 3.817509062 -0.9479306195 -0.4195876498 0 3.0808223035 4.3850887435 -1.6643400552 0 2.9757064087 -1.6044200468 1.5312277713 0 -1.6114601521 -2.1211223975 -0.591048539 0 -2.3884460859 1.7254118282 1.1474997411 0 -3.4024562893 1.0147671709 0.5135970519 0 4.7455826013 -1.6267489559 0.3075935525 0 0.3662888843 0.9214700278 -1.3049224288 0 1.5868499412 -0.109235573 -2.0679315738 0 2.1599451207 2.1054681578 0.818367215 0 1.097858493 2.9655443363 -0.3212878091 0 3.0265888826 4.3396650232 0.4998978195 0 4.1490096157 3.1846691114 -0.2064983969 0 -0.3182194745 1.7149687664 1.7139944277 0 -3.9609793394 -0.7723296147 -0.5381914678 0 3.8649786602 -0.4825423051 -1.3872030837 0 2.100338417 4.8565816386 -1.7918279494 0 3.8397516814 5.171130985 -1.7173579941 0 3.2400988127 3.7088419008 -2.5082992218 0 2.25225844 -1.7323905278 2.3192497102 0 -2.5872085507 2.6961844188 1.5844426777 0 5.7653654039 -1.8506065381 0.0352703967