Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF43 octanol EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556830/Gau-37764.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556830/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF43/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RR CONF43 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 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7326 1.7275 1.3976 1.4286 1.3925 1.4137 1.3345 1.4383 1.3356 1.3073 1.3107 1.3478 1.5309 1.5296 1.5249 1.5146 1.0965 1.098 1.0888 1.089 1.0886 1.3943 1.3919 1.5223 1.0941 1.0926 1.0916 1.0919 1.09 1.3874 1.3842 1.0806 1.3834 1.0811 1.3832 1.081 1.0784 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.7929 106.3563 121.2782 109.8539 128.7747 102.6201 102.5243 106.3055 109.0171 110.3683 109.1474 111.9716 109.9301 102.6382 111.6072 107.9774 114.2644 110.4529 109.5824 103.0184 111.087 108.6278 111.7199 113.7411 108.5419 111.4139 109.3149 107.9584 110.4504 110.0633 107.5275 123.3394 119.5618 117.0755 111.4671 109.5053 109.3259 109.9248 109.5475 106.9618 111.5751 112.1561 110.7485 107.6118 107.4171 107.0916 122.0248 116.1213 121.851 122.3124 119.4372 118.2505 119.0454 120.2479 120.7067 118.8054 120.1269 121.0677 110.0602 123.2543 126.6756 119.1998 119.8983 120.9015 114.9376 121.7774 123.2838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 15.5529 133.0883 -106.0771 5.6185 128.4243 -111.0772 -32.0286 -149.4774 88.5727 34.6582 -85.0939 155.589 -177.2667 -0.4839 96.2412 -141.4054 -24.7214 -79.8764 42.477 159.1609 0.6779 179.6003 177.1506 -3.927 0.1475 -179.4741 -0.5392 -179.4155 0.2423 179.8575 -53.9376 -175.6344 65.7861 61.7859 -59.911 -178.4904 -175.04 63.2631 -55.3164 165.4575 -16.3531 47.2459 -134.5647 -74.2547 103.9347 -24.176 95.1382 -141.5531 -145.1753 -25.8611 97.4476 90.7351 -149.9507 -26.642 178.2073 -59.937 56.9481 -65.901 55.9547 172.8398 58.6531 -179.4912 -62.6061 -0.0855 179.2718 -178.3168 1.0405 -179.2402 0.7381 -0.939 179.0394 -58.666 62.1525 -178.2699 179.7215 -59.46 60.1175 62.4641 -176.7175 -57.1399 178.9636 -1.0496 -0.4296 179.5572 0.2238 -179.7389 -179.7547 0.2826 179.9011 -0.3343 -0.0856 179.6789 -179.8019 0.4352 0.1605 -179.6024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2015.0948328634 36 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= 568 RedAO= T EigKep= 2.07D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.64D-07 NBFU= 565 Berny optimization. local minimum Step number 32 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00350 0.00408 0.00522 0.00559 0.00691 0.00898 0.01549 0.01781 0.02206 0.02259 0.02265 0.02281 0.02305 0.02310 0.02317 0.02611 0.02646 0.03341 0.03784 0.04092 0.04508 0.04721 0.04967 0.05345 0.05499 0.05561 0.05625 0.05715 0.05781 0.06700 0.07089 0.08210 0.08260 0.09099 0.09563 0.10012 0.10395 0.11159 0.12279 0.12786 0.14160 0.15704 0.15757 0.15970 0.15991 0.16013 0.16015 0.16051 0.16127 0.16509 0.20409 0.20681 0.21136 0.22420 0.22784 0.23443 0.24385 0.24741 0.24841 0.24987 0.25443 0.27416 0.27819 0.29289 0.30444 0.31558 0.32022 0.32568 0.33895 0.33955 0.34340 0.34431 0.34579 0.34665 0.34705 0.34863 0.34948 0.35034 0.35241 0.35865 0.35896 0.36042 0.36144 0.36257 0.37904 0.38861 0.39826 0.40610 0.41961 0.42917 0.44023 0.45931 0.47958 0.48476 0.49119 0.52238 0.53458 0.56555 0.58168 0.61595 0.65447 -4.87532315e-10 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33890 3.32895 2.68062 2.73854 2.68376 2.71457 2.57153 2.74304 2.54380 2.49622 2.50399 2.57511 2.91547 2.90330 2.87517 2.86744 2.07175 2.07225 2.05753 2.05607 2.05704 2.64868 2.64314 2.89332 2.06967 2.06806 2.06871 2.06815 2.06571 2.63238 2.62738 2.04317 2.62380 2.04392 2.62375 2.04537 2.03745 2.03995 1.91027 1.87100 2.12713 1.91153 2.24064 1.79340 1.79626 1.86068 1.90433 1.91367 1.89919 1.95358 1.93060 1.77272 1.91341 1.88946 2.02630 1.92222 1.92989 1.78931 1.92619 1.88180 1.94486 1.99268 1.92338 1.94257 1.89514 1.88897 1.92744 1.90294 1.90611 2.15904 2.08069 2.04329 1.95391 1.89579 1.89015 1.92908 1.92054 1.87205 1.94060 1.94697 1.93115 1.88248 1.88114 1.87882 2.13686 2.01779 2.12853 2.13480 2.06836 2.08001 2.07204 2.10113 2.11002 2.06933 2.10449 2.10937 1.92319 2.14178 2.21822 2.07568 2.08919 2.11831 2.00035 2.12722 2.15559 -0.04384 2.00444 -2.16188 0.39401 2.54690 -1.62965 -0.35663 -2.40831 1.73580 0.59163 -1.48172 2.69990 -3.06301 -0.00868 1.61360 -2.54439 -0.47720 -1.42302 0.70218 2.76936 0.00937 -3.13348 3.05642 -0.08644 0.00540 -3.12917 -0.00562 3.13731 -0.00004 3.13441 -0.99951 -3.10583 1.08299 1.02426 -1.08206 3.10676 -3.10606 1.07081 -1.02356 2.94352 -0.21812 0.88240 -2.27924 -1.23869 1.88286 -0.58911 1.47107 -2.61913 -2.66300 -0.60282 1.59016 1.41037 -2.81263 -0.61965 3.12054 -1.02764 1.00010 -1.16739 0.96762 2.99536 1.03858 -3.10959 -1.08186 -0.00709 3.13562 -3.12904 0.01367 -3.13330 0.01409 -0.01044 3.13695 -1.01163 1.09055 -3.10150 -3.12754 -1.02536 1.06578 1.09122 -3.08979 -0.99865 3.13476 -0.00682 -0.00788 3.13373 0.00149 -3.13808 3.13725 -0.00233 3.14123 -0.00172 -0.00038 3.13985 -3.13812 0.00484 0.00144 -3.13878 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00006 -0.00008 -0.00014 -0.00018 0.00001 -0.00009 -0.00002 -0.00006 0.00002 0.00004 0.00001 0.00000 -0.00010 0.00010 -0.00010 -0.00007 -0.00000 0.00001 0.00003 0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00004 -0.00000 -0.00004 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00010 0.00016 0.00000 -0.00011 0.00003 0.00003 -0.00007 0.00032 -0.00011 -0.00018 0.00017 -0.00012 -0.00014 -0.00021 0.00024 0.00017 -0.00003 -0.00003 -0.00005 0.00004 0.00009 0.00001 -0.00000 -0.00007 -0.00001 -0.00004 0.00008 -0.00017 0.00006 0.00008 -0.00002 -0.00001 0.00002 0.00009 0.00009 -0.00011 0.00004 -0.00007 -0.00004 -0.00010 0.00001 -0.00005 -0.00000 0.00010 0.00006 0.00000 0.00006 -0.00006 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0.00015 0.00017 -0.00002 0.00010 0.00002 0.00005 -0.00002 -0.00004 -0.00002 -0.00000 0.00009 -0.00009 0.00009 0.00007 0.00000 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00010 -0.00016 0.00000 0.00010 -0.00003 -0.00003 0.00007 -0.00033 0.00013 0.00019 -0.00016 0.00010 0.00014 0.00020 -0.00022 -0.00017 0.00003 0.00002 0.00006 -0.00004 -0.00009 0.00001 -0.00000 0.00006 0.00002 0.00004 -0.00007 0.00018 -0.00007 -0.00010 0.00001 0.00001 -0.00002 -0.00009 -0.00008 0.00011 -0.00004 0.00007 0.00004 0.00010 -0.00000 0.00005 0.00000 -0.00011 -0.00006 -0.00000 -0.00006 0.00006 -0.00001 0.00002 -0.00001 -0.00009 0.00009 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00006 0.00006 0.00005 -0.00003 -0.00001 0.00124 0.00132 0.00132 -0.00106 -0.00109 -0.00107 -0.00088 -0.00062 -0.00078 0.00023 0.00020 0.00021 0.00010 -0.00047 -0.00025 0.00001 -0.00013 0.00044 0.00070 0.00057 0.00040 0.00006 -0.00024 -0.00058 0.00040 0.00013 -0.00014 0.00022 -0.00017 0.00011 -0.00067 -0.00085 -0.00079 -0.00067 -0.00085 -0.00079 -0.00068 -0.00086 -0.00080 0.00005 0.00013 -0.00001 0.00007 -0.00021 -0.00013 0.00047 0.00046 0.00055 0.00022 0.00021 0.00030 0.00030 0.00029 0.00038 0.00070 0.00053 0.00059 0.00091 0.00074 0.00080 0.00083 0.00067 0.00073 0.00005 0.00008 -0.00003 -0.00000 -0.00012 -0.00028 -0.00005 -0.00020 0.00015 0.00022 0.00018 0.00034 0.00041 0.00037 0.00027 0.00034 0.00031 0.00006 0.00015 0.00004 0.00012 0.00006 0.00002 0.00022 0.00017 0.00002 -0.00002 -0.00006 -0.00010 -0.00007 -0.00003 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00004 0.00005 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00004 0.00005 0.00004 0.00004 0.00006 0.00005 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 3.33890 3.32895 2.68062 2.73853 2.68375 2.71458 2.57153 2.74303 2.54380 2.49622 2.50399 2.57512 2.91547 2.90331 2.87516 2.86744 2.07175 2.07225 2.05753 2.05607 2.05704 2.64868 2.64314 2.89332 2.06967 2.06806 2.06871 2.06815 2.06571 2.63238 2.62738 2.04317 2.62380 2.04392 2.62375 2.04537 2.03745 2.03995 1.91027 1.87100 2.12713 1.91154 2.24063 1.79339 1.79626 1.86067 1.90432 1.91368 1.89920 1.95358 1.93058 1.77272 1.91341 1.88948 2.02630 1.92223 1.92989 1.78932 1.92619 1.88179 1.94487 1.99267 1.92337 1.94258 1.89514 1.88897 1.92745 1.90292 1.90610 2.15903 2.08070 2.04329 1.95391 1.89579 1.89015 1.92908 1.92053 1.87205 1.94060 1.94698 1.93115 1.88248 1.88113 1.87882 2.13686 2.01779 2.12853 2.13480 2.06836 2.08001 2.07204 2.10113 2.11001 2.06933 2.10449 2.10937 1.92319 2.14179 2.21821 2.07569 2.08919 2.11830 2.00036 2.12722 2.15558 -0.04387 2.00442 -2.16191 0.39402 2.54690 -1.62964 -0.35660 -2.40827 1.73585 0.59161 -1.48176 2.69988 -3.06300 -0.00867 1.61364 -2.54433 -0.47716 -1.42298 0.70224 2.76941 0.00936 -3.13349 3.05640 -0.08645 0.00541 -3.12918 -0.00560 3.13732 -0.00005 3.13441 -0.99953 -3.10586 1.08298 1.02424 -1.08209 3.10675 -3.10607 1.07078 -1.02356 2.94353 -0.21813 0.88240 -2.27926 -1.23870 1.88283 -0.58910 1.47109 -2.61913 -2.66298 -0.60279 1.59018 1.41040 -2.81260 -0.61963 3.12056 -1.02760 1.00013 -1.16737 0.96765 2.99538 1.03860 -3.10957 -1.08184 -0.00711 3.13561 -3.12903 0.01369 -3.13329 0.01410 -0.01045 3.13695 -1.01158 1.09061 -3.10144 -3.12749 -1.02530 1.06584 1.09127 -3.08973 -0.99859 3.13475 -0.00682 -0.00789 3.13372 0.00149 -3.13808 3.13724 -0.00232 3.14124 -0.00172 -0.00038 3.13985 -3.13812 0.00484 0.00143 -3.13879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000177 0.000042 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.130259e-10 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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7669 1.7616 1.4185 1.4492 1.4202 1.4365 1.3608 1.4516 1.3461 1.3209 1.3251 1.3627 1.5428 1.5364 1.5215 1.5174 1.0963 1.0966 1.0888 1.088 1.0885 1.4016 1.3987 1.5311 1.0952 1.0944 1.0947 1.0944 1.0931 1.393 1.3904 1.0812 1.3885 1.0816 1.3884 1.0824 1.0782 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.4504 107.2002 121.8754 109.5226 128.379 102.7543 102.9181 106.6088 109.1103 109.6452 108.8156 111.9317 110.6152 101.5694 109.6305 108.2583 116.0986 110.1351 110.5748 102.52 110.3625 107.8189 111.432 114.1721 110.2014 111.301 108.5836 108.2299 110.4339 109.0302 109.2123 123.7037 119.215 117.0719 111.9508 108.6207 108.2976 110.528 110.0388 107.2607 111.1883 111.5531 110.6469 107.858 107.7812 107.6486 122.4331 115.6109 121.9559 122.3149 118.5083 119.176 118.719 120.3859 120.895 118.5638 120.5783 120.8579 110.1905 122.7151 127.0944 118.928 119.7019 121.3701 114.6118 121.8807 123.5062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -2.512 114.8457 -123.8664 22.5752 145.9263 -93.3718 -20.4336 -137.9862 99.4541 33.898 -84.8962 154.693 -175.4975 -0.497 92.4526 -145.7827 -27.3417 -81.533 40.2317 158.6727 0.5371 -179.5354 175.12 -4.9525 0.3096 -179.2883 -0.3217 179.7547 -0.0022 179.5884 -57.268 -177.9512 62.0505 58.6856 -61.9976 178.0041 -177.964 61.3528 -58.6455 168.6513 -12.4973 50.5578 -130.5908 -70.9716 107.8797 -33.7533 84.2863 -150.0653 -152.5784 -34.5388 91.1096 80.8084 -161.1521 -35.5036 178.7935 -58.8793 57.3012 -66.8865 55.4408 171.6213 59.5063 -178.1664 -61.9859 -0.4065 179.6576 -179.2806 0.7835 -179.525 0.8072 -0.5982 179.7341 -57.9623 62.4838 -177.7027 -179.1948 -58.7486 61.0649 62.522 -177.0318 -57.2183 179.6083 -0.3906 -0.4517 179.5494 0.0853 -179.799 179.7509 -0.1334 179.9794 -0.0984 -0.0218 179.9004 -179.8013 0.2771 0.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0431233510 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326135 0.000000 4.518278 6.642355 0.000000 2.958698 6.724883 2.232724 0.000000 4.535962 8.137242 2.786255 2.858687 0.000000 5.772452 8.828528 3.105766 3.910650 1.334518 0.000000 6.141126 10.224595 4.359519 4.166508 2.168594 2.238603 0.000000 3.159570 6.051338 1.397568 1.392507 2.453630 3.304896 4.305240 0.000000 5.037019 7.343330 1.428645 2.301078 3.605576 3.949115 4.625443 2.312233 0.000000 4.032583 7.047778 2.306425 1.413677 3.839118 4.614371 4.837265 2.246393 1.524886 0.000000 3.440222 6.725861 2.385660 2.383562 1.438278 2.417162 3.570032 1.530947 3.496499 3.545176 0.000000 2.740147 4.522447 2.404345 2.423329 3.786872 4.589460 5.774720 1.529581 3.279756 3.056066 2.505966 0.000000 6.033627 7.304893 2.434917 3.606430 5.006859 5.169934 6.031002 3.473303 1.514640 2.552979 4.768333 3.961481 0.000000 6.941888 8.395477 3.779140 4.430788 6.062103 6.249887 6.700437 4.684317 2.509844 3.100448 5.992181 5.231190 1.522334 0.000000 1.732627 3.976410 3.710731 2.986164 4.577141 5.578793 6.506635 2.574515 4.417388 3.778931 3.233930 1.394343 5.115962 6.226729 0.000000 4.002043 3.977763 2.728179 3.580573 4.653328 5.149736 6.670916 2.525431 3.641067 3.841671 3.445875 1.391910 3.839418 5.224534 2.376631 0.000000 2.653943 2.688870 4.821435 4.320033 5.878669 6.803613 7.865449 3.851892 5.519571 4.933053 4.483449 2.431182 5.954405 7.051304 1.387363 2.760779 0.000000 4.497973 2.698109 4.103350 4.755560 5.937274 6.449982 8.001557 3.818772 4.912306 4.982332 4.639503 2.431717 4.887341 6.173267 2.767475 1.384215 2.406770 0.000000 4.833071 9.070030 3.655655 3.077427 1.335604 2.185281 1.310730 3.259376 4.056560 4.003804 2.501707 4.664958 5.549325 6.338681 5.270486 5.697132 6.634520 6.980789 0.000000 3.950684 1.727528 4.963143 5.038281 6.446578 7.166226 8.515401 4.323833 5.710142 5.427654 5.051513 2.794952 5.842721 7.013683 2.387938 2.382103 1.383412 1.383207 7.370768 0.000000 6.553448 10.025012 4.012443 4.505563 2.062077 1.307252 1.347830 4.246669 4.505019 5.099522 3.445734 5.661798 5.765205 6.605321 6.590292 6.318234 7.882969 7.651912 2.073852 8.336641 0.000000 5.735318 8.398649 2.051913 2.818899 3.480154 3.620315 3.999582 2.970274 1.096510 2.167063 3.806469 4.191014 2.147034 2.738914 5.315369 4.613390 6.497409 5.928842 3.715740 6.743178 3.888862 0.000000 3.959239 6.379106 2.876324 2.078722 4.738876 5.539467 5.904192 2.728475 2.184075 1.098022 4.183223 2.974138 2.633153 3.093226 3.512054 3.607127 4.447882 4.525715 4.999661 4.871169 6.133024 3.044134 0.000000 4.592551 8.007264 3.208199 2.041426 4.268392 5.047088 4.793250 3.162088 2.201773 1.088847 4.250929 4.079281 3.153211 3.226858 4.656137 4.927602 5.823694 6.045824 4.093271 6.417755 5.271254 2.392503 1.775281 0.000000 2.768862 6.648852 3.328253 2.652160 2.071376 3.224278 3.950397 2.166714 4.308281 4.010484 1.088970 2.776202 5.605054 6.757258 3.009105 3.915139 4.233938 4.926456 2.739448 5.043573 4.089630 4.656456 4.551751 4.627593 0.000000 4.057519 6.496898 2.692901 3.322682 2.054053 2.512483 4.187842 2.161540 4.031174 4.344137 1.088580 2.706355 5.104213 6.467218 3.521020 3.269005 4.561390 4.366126 3.314509 4.901989 3.743209 4.380614 4.884238 5.154118 1.756383 0.000000 5.692233 6.344820 2.691557 3.724023 5.424059 5.714970 6.725678 3.475511 2.144268 2.770193 4.893142 3.518770 1.094119 2.156348 4.576189 3.194175 5.216924 4.044348 6.076087 4.977556 6.469501 3.051696 2.444690 3.550434 5.636494 5.154228 0.000000 6.764377 7.677910 2.665424 4.344410 5.185021 5.073605 6.187315 3.941971 2.140824 3.479085 5.039155 4.448348 1.092561 2.150394 5.727534 4.094237 6.524143 5.130700 5.857852 6.256009 5.693220 2.486842 3.667523 4.087486 5.991343 5.184270 1.757345 0.000000 7.482790 9.346259 4.089344 4.743767 6.023636 6.086092 6.317969 5.070742 2.769432 3.479769 6.211127 5.869918 2.175105 1.091554 6.912919 5.966893 7.857451 7.028762 6.158252 7.894490 6.238757 2.545562 3.760087 3.371843 7.014766 6.725394 3.074245 2.522878 0.000000 6.564080 8.288128 4.135157 4.225708 6.272250 6.667658 6.892199 4.751576 2.805366 2.814387 6.130663 5.225249 2.182532 1.091882 6.018921 5.401778 6.828379 6.285142 6.413260 6.933905 6.995082 3.136898 2.613407 2.746568 6.753659 6.734479 2.519071 3.074109 1.762079 0.000000 7.767267 8.618810 4.588464 5.410620 7.025732 7.135363 7.717790 5.550565 3.458829 4.090946 6.888250 5.915718 2.163636 1.090006 6.907774 5.692698 7.583103 6.481852 7.379245 7.379020 7.534277 3.731867 3.909222 4.267044 7.676792 7.266991 2.501370 2.476180 1.758374 1.754962 0.000000 4.877092 4.819207 2.346817 3.852336 4.572531 4.803916 6.488185 2.705812 3.288124 3.914662 3.593431 2.140882 3.300409 4.777063 3.362257 1.080553 3.841171 2.121220 5.682971 3.353659 5.964143 4.173087 3.827668 4.987130 4.310144 3.308092 2.787058 3.301804 5.450809 5.164520 5.182986 0.000000 2.765682 2.837852 5.793117 5.006256 6.611022 7.623876 8.528371 4.719188 6.428695 5.674923 5.237509 3.406517 6.907011 7.914596 2.145876 3.841900 1.081136 3.388171 7.254104 2.147132 8.655655 7.384173 5.154346 6.465133 4.800783 5.374429 6.166886 7.537348 8.723609 7.589158 8.454671 4.922302 0.000000 5.578884 2.859890 4.701347 5.662406 6.698908 7.050009 8.745916 4.667082 5.477130 5.747687 5.470039 3.404564 5.202265 6.474371 3.848425 2.141665 3.390472 1.081013 7.806799 2.150607 8.272805 6.471683 5.271150 6.815230 5.857006 5.073110 4.320188 5.276682 7.353530 6.698533 6.622509 2.438311 4.287402 0.000000 4.292686 8.984526 4.101454 2.881799 2.127518 3.212129 2.137618 3.421053 4.357730 3.910059 2.837022 4.700555 5.871028 6.553091 5.050627 5.899465 6.415022 7.109454 1.078383 7.315651 3.131237 4.140010 4.827661 3.868562 2.723515 3.806745 6.309521 6.351396 6.438139 6.446248 7.622665 6.058112 6.907572 8.023356 0.000000 7.618141 10.885030 4.763102 5.492739 3.102156 2.087913 2.139561 5.188207 5.188229 5.951242 4.431409 6.580270 6.302723 7.075253 7.580481 7.108661 8.846158 8.437819 3.115649 9.213886 1.079172 4.457927 6.987862 6.085327 5.118956 4.587880 7.085231 6.080254 6.596138 7.570412 7.939163 6.636158 9.653132 8.972946 4.143980 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4092073 0.1645526 0.1411937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381847 0.000000 4.595245 6.677511 0.000000 3.054881 6.785452 2.276138 0.000000 4.518802 8.227163 2.844111 2.852692 0.000000 5.791875 8.969125 3.116394 3.878945 1.360796 0.000000 6.103200 10.308780 4.442417 4.129335 2.190676 2.258569 0.000000 3.208845 6.099231 1.418521 1.420187 2.472709 3.316605 4.330613 0.000000 5.216740 7.672381 1.449174 2.307805 3.353364 3.574606 4.282554 2.341230 0.000000 4.298390 7.319317 2.302038 1.436490 3.707479 4.393275 4.595035 2.299344 1.521472 0.000000 3.438601 6.802925 2.413588 2.410499 1.451553 2.458648 3.602313 1.542800 3.384675 3.532863 0.000000 2.782574 4.563735 2.416192 2.450965 3.821158 4.644757 5.808028 1.536360 3.465436 3.226029 2.531748 0.000000 6.428211 8.005407 2.424882 3.669851 4.751458 4.713375 5.561723 3.593018 1.517384 2.578482 4.733703 4.356785 0.000000 7.391035 9.253820 3.793974 4.495976 5.695636 5.642014 6.004066 4.801179 2.526568 3.157919 5.907152 5.655155 1.531077 0.000000 1.766872 4.013008 3.740159 3.038895 4.588206 5.623179 6.511259 2.591287 4.632608 4.023146 3.242089 1.401620 5.586421 6.763431 0.000000 4.050206 4.016385 2.712685 3.588639 4.728812 5.251779 6.746795 2.532673 3.854476 3.970272 3.505408 1.398690 4.303384 5.723055 2.388575 0.000000 2.681428 2.719794 4.847127 4.368393 5.908142 6.875102 7.885332 3.873007 5.782250 5.196266 4.508870 2.443708 6.532208 7.733647 1.392995 2.776219 0.000000 4.545214 2.730342 4.095150 4.772584 6.017389 6.568163 8.081447 3.833072 5.171118 5.155659 4.702558 2.443061 5.460298 6.830290 2.780811 1.390351 2.421278 0.000000 4.783634 9.131857 3.756084 3.073671 1.346121 2.210905 1.325055 3.292831 3.817535 3.859639 2.518994 4.691311 5.267319 5.906781 5.263165 5.761535 6.638281 7.043428 0.000000 3.984436 1.761606 4.967671 5.066702 6.500161 7.263485 8.563652 4.337665 5.986210 5.655981 5.093943 2.802160 6.459116 7.744435 2.393110 2.388890 1.388454 1.388427 7.400672 0.000000 6.554277 10.155513 4.055710 4.461267 2.095313 1.320943 1.362692 4.266569 4.093248 4.825195 3.492418 5.713802 5.200758 5.813036 6.625128 6.417325 7.942126 7.764840 2.102387 8.424345 0.000000 5.705405 8.609682 2.073053 2.729501 2.953778 2.964797 3.407530 2.857813 1.096322 2.159904 3.455094 4.226059 2.161853 2.777852 5.351710 4.730896 6.594464 6.093762 3.223136 6.889230 3.203053 0.000000 4.371255 6.733349 2.768667 2.088600 4.640874 5.333192 5.682933 2.767321 2.176388 1.096590 4.210579 3.179908 2.704387 3.266984 3.870469 3.722028 4.834512 4.716767 4.891504 5.179111 5.868539 3.062370 0.000000 4.808659 8.264116 3.247297 2.050905 4.089971 4.778055 4.464083 3.201903 2.203867 1.088798 4.202189 4.216398 3.136616 3.221071 4.857593 5.046123 6.053313 6.208322 3.880421 6.624686 4.924676 2.424692 1.792370 0.000000 2.735954 6.710351 3.356411 2.688376 2.073024 3.271795 3.967790 2.176263 4.228951 4.039642 1.088025 2.787624 5.629345 6.735005 2.999142 3.959991 4.242125 4.975621 2.730140 5.071321 4.135545 4.318175 4.653527 4.605201 0.000000 4.073658 6.610036 2.672502 3.343767 2.068941 2.566181 4.230271 2.158783 3.907173 4.326496 1.088540 2.744801 5.062443 6.376281 3.548463 3.353631 4.614719 4.462267 3.334766 4.977781 3.804208 4.015066 4.905704 5.101977 1.774314 0.000000 6.253061 7.204119 2.648956 3.831055 5.317064 5.421593 6.396561 3.671223 2.136176 2.787224 5.005897 4.042161 1.095224 2.172500 5.212949 3.770905 5.976850 4.754601 5.928207 5.763586 6.064694 3.055054 2.486020 3.513397 5.830798 5.277021 0.000000 7.057172 8.339479 2.631087 4.369552 4.862799 4.533894 5.684109 4.000918 2.131383 3.486818 4.922398 4.770632 1.094372 2.165672 6.106052 4.529925 7.020039 5.682384 5.530828 6.820093 5.067832 2.485335 3.708140 4.074410 5.923183 5.046613 1.763081 0.000000 7.770776 10.072517 4.109538 4.749464 5.510749 5.321288 5.445921 5.107650 2.778185 3.520909 5.989177 6.183397 2.180410 1.094714 7.304809 6.379660 8.387269 7.583980 5.574329 8.491391 5.263106 2.579650 3.916916 3.373744 6.830670 6.488874 3.086632 2.535442 0.000000 7.093241 9.164440 4.150493 4.309510 5.963912 6.136820 6.239749 4.893199 2.818659 2.879853 6.101812 5.670243 2.184737 1.094417 6.609757 5.881023 7.561642 6.926033 6.024767 7.684301 6.274174 3.175333 2.823656 2.730614 6.798242 6.706770 2.524714 3.083954 1.769448 0.000000 8.305423 9.672020 4.591036 5.495591 6.669334 6.511772 6.999654 5.693638 3.474616 4.153695 6.833811 6.407506 2.172419 1.093124 7.542799 6.276923 8.403694 7.273613 6.950932 8.266197 6.706796 3.768348 4.092826 4.262883 7.698278 7.207960 2.525034 2.493106 1.767539 1.765807 0.000000 4.916879 4.867317 2.292277 3.826863 4.655403 4.910467 6.575417 2.693165 3.435312 3.945194 3.653315 2.137495 3.645033 5.136940 3.368638 1.081198 3.857414 2.137220 5.758640 3.368021 6.071084 4.283324 3.783940 5.028925 4.355818 3.394677 3.164244 3.673305 5.773353 5.473407 5.604216 0.000000 2.783293 2.862480 5.825060 5.063354 6.627544 7.685583 8.531078 4.742662 6.694261 5.959588 5.254118 3.420019 7.498438 8.630685 2.152786 3.857807 1.081596 3.402640 7.240201 2.154031 8.702116 7.472750 5.587980 6.717530 4.799749 5.418582 6.946711 8.039737 9.275021 8.373497 9.323608 4.939003 0.000000 5.627357 2.879848 4.690771 5.675398 6.800604 7.193968 8.851805 4.685731 5.739616 5.897963 5.548102 3.420166 5.780937 7.151941 3.863167 2.153064 3.403113 1.082364 7.891489 2.154258 8.414082 6.676726 5.407771 6.965492 5.920209 5.187461 4.998356 5.872366 7.954207 7.333995 7.449530 2.468074 4.298924 0.000000 4.214136 9.004031 4.216985 2.910978 2.131501 3.236694 2.154423 3.459874 4.216154 3.850949 2.840794 4.709399 5.711770 6.277098 5.018671 5.938174 6.385202 7.138750 1.078173 7.309511 3.160139 3.783189 4.809850 3.748766 2.689023 3.809347 6.268907 6.144014 6.022772 6.209787 7.356767 6.108734 6.858015 8.070928 0.000000 7.621740 11.031369 4.789915 5.433844 3.136475 2.101535 2.155535 5.202148 4.738305 5.635774 4.480974 6.634158 5.630334 6.124441 7.619666 7.213990 8.913792 8.562248 3.144431 9.313341 1.079497 3.774212 6.664896 5.693204 5.171487 4.657588 6.570210 5.340874 5.450199 6.699637 6.919104 6.750623 9.708359 9.130141 4.173861 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4287480 0.1569705 0.1348549 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1993.7095151246 36 36 36 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 -0.0426432369 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 589 A 568 A 568 910 589 85 85 1995.8308300725 36 36 36 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 -0.0428255124 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 589 A 568 A 568 910 589 85 85 1996.5845016838 36 36 36 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 -0.0430277097 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 589 A 568 A 568 910 589 85 85 1996.2684520643 36 36 36 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 -0.0429095253 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 589 A 568 A 568 910 589 85 85 1996.1106031465 36 36 36 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 -0.0428390533 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 589 A 568 A 568 910 589 85 85 1996.2740397919 36 36 36 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 -0.0428199888 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 589 A 568 A 568 910 589 85 85 1995.9804487024 36 36 36 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 -0.0428011595 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 589 A 568 A 568 910 589 85 85 1995.4369759785 36 36 36 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 -0.0427724592 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 589 A 568 A 568 910 589 85 85 1994.8523454927 36 36 36 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 -0.0427501523 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 589 A 568 A 568 910 589 85 85 1994.5834601741 36 36 36 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 -0.0427677723 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 589 A 568 A 568 910 589 85 85 1994.6146999945 36 36 36 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 -0.0428107872 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 589 A 568 A 568 910 589 85 85 1994.7172371781 36 36 36 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 -0.0428391991 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 589 A 568 A 568 910 589 85 85 1994.9596081289 36 36 36 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 -0.0428716973 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 589 A 568 A 568 910 589 85 85 1995.5282494296 36 36 36 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 -0.0430062367 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 589 A 568 A 568 910 589 85 85 1986.7748979651 36 36 36 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 -0.0431052514 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 589 A 568 A 568 910 589 85 85 2006.3620287652 36 36 36 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 -0.0445621805 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 589 A 568 A 568 910 589 85 85 1995.8720950735 36 36 36 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 -0.0430953690 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 589 A 568 A 568 910 589 85 85 1995.7961824281 36 36 36 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 -0.0431003462 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 589 A 568 A 568 910 589 85 85 1999.1107163605 36 36 36 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 -0.0438291920 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 589 A 568 A 568 910 589 85 85 1995.4743368003 36 36 36 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 -0.0430619652 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 589 A 568 A 568 910 589 85 85 1996.6628377098 36 36 36 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 -0.0433080147 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 589 A 568 A 568 910 589 85 85 1995.8813693871 36 36 36 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 -0.0431348203 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 589 A 568 A 568 910 589 85 85 1995.7333588001 36 36 36 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 -0.0430981686 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 589 A 568 A 568 910 589 85 85 1995.7219757883 36 36 36 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 -0.0430878555 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 589 A 568 A 568 910 589 85 85 1996.0074546110 36 36 36 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 -0.0431288092 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 589 A 568 A 568 910 589 85 85 1995.8791572984 36 36 36 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 -0.0431226312 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 589 A 568 A 568 910 589 85 85 1995.9036836020 36 36 36 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 -0.0431218803 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 589 A 568 A 568 910 589 85 85 1995.8826695658 36 36 36 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 -0.0431173812 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 589 A 568 A 568 910 589 85 85 1995.8887189613 36 36 36 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 -0.0431183884 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 589 A 568 A 568 910 589 85 85 1995.9001039877 36 36 36 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 -0.0431210499 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 589 A 568 A 568 910 589 85 85 1995.8980399071 36 36 36 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 -0.0431197113 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= 568 RedAO= T EigKep= 2.28D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.45048659525 -1777.64795106276 -0.197464467502 -1777.91311100065 -0.265159937895 -1777.92810552524 -0.014994524594 -1777.93898298716 -0.010877461920 -1777.93934873827 -0.000365751103 -1777.93939032099 -0.000041582727 -1777.93939347808 -0.000003157082 -1777.93939375082 -0.000000272742 -1777.93939378057 -0.000000029748 -1777.93939378330 -0.000000002730 -1777.93939378367 -0.000000000373 -1777.93939378380 -0.000000000127 -1777.93939378380 -0.000000000003 -1777.93939378383 -0.000000000034 -1777.93939378 15 1.772908893539e+03 -8.215412006019e+03 2.649517298001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. 1.14495992e+00 1.21107961e+00 4.49649842e-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 17 17 8 8 7 7 7 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 0.004782053 -0.009028150 0.012321086 0.008230131 0.013026161 0.000281307 -0.001779667 0.000714621 -0.014932434 0.001850949 -0.009404819 0.012348669 0.007753484 0.006628723 0.007665118 0.000194158 0.005149815 -0.018069169 -0.008461911 -0.012246902 0.004217059 0.012589897 0.002418189 -0.004297817 -0.010788345 0.000388598 0.002784285 -0.010250322 0.004437297 0.006380854 0.008744482 0.001819290 -0.000577218 0.000118385 0.000957166 -0.000881548 -0.000261595 0.002995993 -0.002189837 -0.003841270 0.001246306 0.001653852 -0.000643170 0.004108927 -0.004485791 -0.002959188 0.000491353 -0.004604614 0.003259179 0.001457764 0.003576042 -0.001581746 0.002344438 -0.004085276 0.005648824 0.000978011 0.016058839 -0.004037406 -0.006499282 0.000185033 -0.009543611 -0.010867386 -0.011543190 0.001172736 -0.000616957 -0.000144810 0.001459088 0.000141932 -0.001129744 0.000325264 -0.001100396 -0.000090779 -0.001292805 0.000139152 0.001268271 -0.001708615 0.001314924 -0.000590584 0.001735362 -0.000163166 0.000249814 0.000715686 -0.001112094 -0.001523123 -0.000894654 -0.002167874 -0.000506777 0.000960110 -0.000050519 0.001841714 -0.001138645 0.001851378 -0.000968854 -0.001179486 -0.001628400 0.000461004 0.000396098 0.000061617 0.000449815 0.000356181 0.001149569 -0.000530123 0.000271243 0.001292301 -0.000170417 -0.000200874 -0.000227578 -0.000420657 0.018069169 0.005411702 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94410856576 -1777.94411320314 -0.000004637371 -1777.94411319978 0.000000003353 -1777.94411325491 -0.000000055130 -1777.94411325639 -0.000000001473 -1777.94411325666 -0.000000000271 -1777.94411325663 0.000000000026 -1777.94411325645 0.000000000183 -1777.94411326 8 1.772220833342e+03 -8.176643795025e+03 2.630628723061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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) PT317047.100S Sat Jul 24 09:33:55 2021 6.79566757e-01 1.20346931e+00 3.96323171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9441133 6.826E-9 2.437E-6 9.2468706,-11.3552799,2.1084093,-9.840488,-0.6858338,-3.3186858 C01 [X(C14H15Cl2N3O2)] -0.5236862 1.3178638 0.2370849 0.000000256 0.000004203 -0.000000339 -0.000003883 0.000003449 -0.000003658 -0.000005806 -0.000001316 0.000000448 0.000003817 0.000001814 -0.000002770 0.000002821 0.000001158 0.000000706 0.000001857 -0.000001863 -0.000000125 0.000003480 -0.000000895 0.000005276 0.000000067 -0.000002352 0.000006464 0.000003170 -0.000003331 -0.000000678 -0.000001460 0.000001633 -0.000003887 -0.000003070 -0.000000072 0.000001883 -0.000000668 0.000002393 -0.000002636 0.000001532 -0.000002660 -0.000000134 -0.000000897 -0.000003027 -0.000000071 0.000000983 0.000002352 0.000000658 -0.000001087 0.000000560 -0.000001689 -0.000002783 0.000003652 -0.000002748 -0.000002019 0.000001060 -0.000003036 0.000002986 0.000000057 0.000003470 -0.000001567 0.000004384 -0.000001996 0.000005305 0.000000062 0.000002767 -0.000000349 -0.000001443 0.000000777 -0.000000882 -0.000000190 0.000000860 0.000000438 -0.000000017 0.000000769 0.000002586 0.000001352 0.000000683 0.000001329 0.000001925 0.000000942 -0.000001444 -0.000002535 -0.000001409 -0.000001414 -0.000003257 -0.000000588 0.000000392 -0.000004388 0.000000707 -0.000001119 -0.000002113 0.000000205 -0.000001612 -0.000004132 -0.000001029 -0.000001665 -0.000000373 -0.000001239 -0.000001676 0.000004835 -0.000001820 -0.000003664 0.000000791 -0.000002979 0.000002747 0.000000991 0.000002747 0.000003300 -0.000002707 0.000003471 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF43 octanol EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF43 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 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/etaconazole_RR/octanol/CONF43/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7669 1.7616 1.4185 1.4492 1.4202 1.4365 1.3608 1.4516 1.3461 1.3209 1.3251 1.3627 1.5428 1.5364 1.5215 1.5174 1.0963 1.0966 1.0888 1.088 1.0885 1.4016 1.3987 1.5311 1.0952 1.0944 1.0947 1.0944 1.0931 1.393 1.3904 1.0812 1.3885 1.0816 1.3884 1.0824 1.0782 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.4504 107.2002 121.8754 109.5226 128.379 102.7543 102.9181 106.6088 109.1103 109.6452 108.8156 111.9317 110.6152 101.5694 109.6305 108.2583 116.0986 110.1351 110.5748 102.52 110.3625 107.8189 111.432 114.1721 110.2014 111.301 108.5836 108.2299 110.4339 109.0302 109.2123 123.7037 119.215 117.0719 111.9508 108.6207 108.2976 110.528 110.0388 107.2607 111.1883 111.5531 110.6469 107.858 107.7812 107.6486 122.4331 115.6109 121.9559 122.3149 118.5083 119.176 118.719 120.3859 120.895 118.5638 120.5783 120.8579 110.1905 122.7151 127.0944 118.928 119.7019 121.3701 114.6118 121.8807 123.5062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -2.512 114.8457 -123.8664 22.5752 145.9263 -93.3718 -20.4336 -137.9862 99.4541 33.898 -84.8962 154.693 -175.4975 -0.497 92.4526 -145.7827 -27.3417 -81.533 40.2317 158.6727 0.5371 -179.5354 175.12 -4.9525 0.3096 -179.2883 -0.3217 179.7547 -0.0022 179.5884 -57.268 -177.9512 62.0505 58.6856 -61.9976 178.0041 -177.964 61.3528 -58.6455 168.6513 -12.4973 50.5578 -130.5908 -70.9716 107.8797 -33.7533 84.2863 -150.0653 -152.5784 -34.5388 91.1096 80.8084 -161.1521 -35.5036 178.7935 -58.8793 57.3012 -66.8865 55.4408 171.6213 59.5063 -178.1664 -61.9859 -0.4065 179.6576 -179.2806 0.7835 -179.525 0.8072 -0.5982 179.7341 -57.9623 62.4838 -177.7027 -179.1948 -58.7486 61.0649 62.522 -177.0318 -57.2183 179.6083 -0.3906 -0.4517 179.5494 0.0853 -179.799 179.7509 -0.1334 179.9794 -0.0984 -0.0218 179.9004 -179.8013 0.2771 0.0827 -179.8389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00238 0.00298 0.00326 0.00398 0.00465 0.00543 0.00822 0.00859 0.01303 0.01724 0.01783 0.02096 0.02347 0.02432 0.02535 0.02742 0.03011 0.03546 0.03670 0.03673 0.03793 0.03864 0.04224 0.04357 0.04524 0.04555 0.04712 0.05157 0.05299 0.05815 0.06005 0.06834 0.07167 0.07313 0.08326 0.08946 0.09116 0.09965 0.10161 0.10888 0.10913 0.11296 0.11635 0.11728 0.11881 0.12122 0.12318 0.12951 0.14023 0.14970 0.15433 0.15728 0.15951 0.17643 0.18314 0.19030 0.19550 0.20095 0.21069 0.21273 0.21851 0.23301 0.23593 0.24233 0.25016 0.25277 0.25493 0.26022 0.28357 0.28663 0.29305 0.29779 0.30769 0.31644 0.32640 0.32867 0.32976 0.33169 0.33227 0.33659 0.34156 0.34399 0.34616 0.34803 0.35126 0.36025 0.36083 0.36263 0.36501 0.36890 0.37329 0.38085 0.38408 0.40417 0.42872 0.44345 0.45199 0.46443 0.49823 0.50188 0.51617 0.55696 Angle between quadratic step and forces= 74.48 degrees. 1 2 0.00005338 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33890 3.32895 2.68062 2.73854 2.68376 2.71457 2.57153 2.74304 2.54380 2.49622 2.50399 2.57511 2.91547 2.90330 2.87517 2.86744 2.07175 2.07225 2.05753 2.05607 2.05704 2.64868 2.64314 2.89332 2.06967 2.06806 2.06871 2.06815 2.06571 2.63238 2.62738 2.04317 2.62380 2.04392 2.62375 2.04537 2.03745 2.03995 1.91027 1.87100 2.12713 1.91153 2.24064 1.79340 1.79626 1.86068 1.90433 1.91367 1.89919 1.95358 1.93060 1.77272 1.91341 1.88946 2.02630 1.92222 1.92989 1.78931 1.92619 1.88180 1.94486 1.99268 1.92338 1.94257 1.89514 1.88897 1.92744 1.90294 1.90611 2.15904 2.08069 2.04329 1.95391 1.89579 1.89015 1.92908 1.92054 1.87205 1.94060 1.94697 1.93115 1.88248 1.88114 1.87882 2.13686 2.01779 2.12853 2.13480 2.06836 2.08001 2.07204 2.10113 2.11002 2.06933 2.10449 2.10937 1.92319 2.14178 2.21822 2.07568 2.08919 2.11831 2.00035 2.12722 2.15559 -0.04384 2.00444 -2.16188 0.39401 2.54690 -1.62965 -0.35663 -2.40831 1.73580 0.59163 -1.48172 2.69990 -3.06301 -0.00868 1.61360 -2.54439 -0.47720 -1.42302 0.70218 2.76936 0.00937 -3.13348 3.05642 -0.08644 0.00540 -3.12917 -0.00562 3.13731 -0.00004 3.13441 -0.99951 -3.10583 1.08299 1.02426 -1.08206 3.10676 -3.10606 1.07081 -1.02356 2.94352 -0.21812 0.88240 -2.27924 -1.23869 1.88286 -0.58911 1.47107 -2.61913 -2.66300 -0.60282 1.59016 1.41037 -2.81263 -0.61965 3.12054 -1.02764 1.00010 -1.16739 0.96762 2.99536 1.03858 -3.10959 -1.08186 -0.00709 3.13562 -3.12904 0.01367 -3.13330 0.01409 -0.01044 3.13695 -1.01163 1.09055 -3.10150 -3.12754 -1.02536 1.06578 1.09122 -3.08979 -0.99865 3.13476 -0.00682 -0.00788 3.13373 0.00149 -3.13808 3.13725 -0.00233 3.14123 -0.00172 -0.00038 3.13985 -3.13812 0.00484 0.00144 -3.13878 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00002 -0.00006 0.00002 0.00001 0.00000 0.00005 0.00006 0.00006 -0.00004 -0.00006 -0.00004 0.00001 0.00000 0.00005 0.00007 0.00006 0.00006 0.00008 0.00007 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00009 0.00009 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 -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 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00002 -0.00006 0.00002 0.00001 0.00000 0.00005 0.00006 0.00006 -0.00004 -0.00006 -0.00004 0.00001 0.00000 0.00005 0.00007 0.00006 0.00006 0.00008 0.00007 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00009 0.00009 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 -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 0.00001 -0.00001 -0.00001 3.33890 3.32895 2.68063 2.73852 2.68374 2.71458 2.57153 2.74303 2.54380 2.49622 2.50399 2.57512 2.91547 2.90331 2.87516 2.86744 2.07175 2.07225 2.05753 2.05607 2.05704 2.64868 2.64314 2.89332 2.06967 2.06806 2.06871 2.06815 2.06571 2.63238 2.62738 2.04317 2.62380 2.04392 2.62375 2.04537 2.03745 2.03995 1.91027 1.87101 2.12713 1.91153 2.24063 1.79340 1.79626 1.86068 1.90432 1.91367 1.89921 1.95359 1.93058 1.77272 1.91341 1.88948 2.02629 1.92223 1.92988 1.78932 1.92619 1.88179 1.94487 1.99268 1.92337 1.94258 1.89514 1.88897 1.92745 1.90292 1.90610 2.15903 2.08070 2.04329 1.95391 1.89579 1.89015 1.92908 1.92053 1.87205 1.94060 1.94697 1.93115 1.88248 1.88113 1.87882 2.13686 2.01779 2.12853 2.13480 2.06836 2.08001 2.07204 2.10113 2.11002 2.06933 2.10448 2.10937 1.92319 2.14179 2.21821 2.07569 2.08919 2.11830 2.00036 2.12722 2.15559 -0.04388 2.00441 -2.16193 0.39403 2.54690 -1.62964 -0.35658 -2.40826 1.73586 0.59159 -1.48178 2.69986 -3.06300 -0.00867 1.61365 -2.54432 -0.47714 -1.42296 0.70226 2.76943 0.00937 -3.13349 3.05641 -0.08645 0.00540 -3.12918 -0.00561 3.13731 -0.00004 3.13441 -0.99953 -3.10587 1.08297 1.02424 -1.08210 3.10674 -3.10606 1.07079 -1.02356 2.94353 -0.21813 0.88240 -2.27926 -1.23871 1.88282 -0.58909 1.47109 -2.61911 -2.66298 -0.60279 1.59019 1.41041 -2.81259 -0.61961 3.12058 -1.02759 1.00014 -1.16735 0.96767 2.99540 1.03861 -3.10956 -1.08182 -0.00711 3.13560 -3.12903 0.01368 -3.13329 0.01411 -0.01044 3.13695 -1.01154 1.09064 -3.10140 -3.12745 -1.02527 1.06587 1.09131 -3.08970 -0.99855 3.13475 -0.00682 -0.00789 3.13373 0.00149 -3.13808 3.13724 -0.00233 3.14123 -0.00172 -0.00038 3.13985 -3.13812 0.00484 0.00144 -3.13879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000215 0.000053 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.283640e-10 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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7669 1.7616 1.4185 1.4492 1.4202 1.4365 1.3608 1.4516 1.3461 1.3209 1.3251 1.3627 1.5428 1.5364 1.5215 1.5174 1.0963 1.0966 1.0888 1.088 1.0885 1.4016 1.3987 1.5311 1.0952 1.0944 1.0947 1.0944 1.0931 1.393 1.3904 1.0812 1.3885 1.0816 1.3884 1.0824 1.0782 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.4504 107.2002 121.8754 109.5226 128.379 102.7543 102.9181 106.6088 109.1103 109.6452 108.8156 111.9317 110.6152 101.5694 109.6305 108.2583 116.0986 110.1351 110.5748 102.52 110.3625 107.8189 111.432 114.1721 110.2014 111.301 108.5836 108.2299 110.4339 109.0302 109.2123 123.7037 119.215 117.0719 111.9508 108.6207 108.2976 110.528 110.0388 107.2607 111.1883 111.5531 110.6469 107.858 107.7812 107.6486 122.4331 115.6109 121.9559 122.3149 118.5083 119.176 118.719 120.3859 120.895 118.5638 120.5783 120.8579 110.1905 122.7151 127.0944 118.928 119.7019 121.3701 114.6118 121.8807 123.5062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -2.512 114.8457 -123.8664 22.5752 145.9263 -93.3718 -20.4336 -137.9862 99.4541 33.898 -84.8962 154.693 -175.4975 -0.497 92.4526 -145.7827 -27.3417 -81.533 40.2317 158.6727 0.5371 -179.5354 175.12 -4.9525 0.3096 -179.2883 -0.3217 179.7547 -0.0022 179.5884 -57.268 -177.9512 62.0505 58.6856 -61.9976 178.0041 -177.964 61.3528 -58.6455 168.6513 -12.4973 50.5578 -130.5908 -70.9716 107.8797 -33.7533 84.2863 -150.0653 -152.5784 -34.5388 91.1096 80.8084 -161.1521 -35.5036 178.7935 -58.8793 57.3012 -66.8865 55.4408 171.6213 59.5063 -178.1664 -61.9859 -0.4065 179.6576 -179.2806 0.7835 -179.525 0.8072 -0.5982 179.7341 -57.9623 62.4838 -177.7027 -179.1948 -58.7486 61.0649 62.522 -177.0318 -57.2183 179.6083 -0.3906 -0.4517 179.5494 0.0853 -179.799 179.7509 -0.1334 179.9794 -0.0984 -0.0218 179.9004 -179.8013 0.2771 0.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1995.8980399071 36 36 36 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 -0.0431197113 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.381847 0.000000 4.595245 6.677511 0.000000 3.054881 6.785452 2.276138 0.000000 4.518802 8.227163 2.844111 2.852692 0.000000 5.791875 8.969125 3.116394 3.878945 1.360796 0.000000 6.103200 10.308780 4.442417 4.129335 2.190676 2.258569 0.000000 3.208845 6.099231 1.418521 1.420187 2.472709 3.316605 4.330613 0.000000 5.216740 7.672381 1.449174 2.307805 3.353364 3.574606 4.282554 2.341230 0.000000 4.298390 7.319317 2.302038 1.436490 3.707479 4.393275 4.595035 2.299344 1.521472 0.000000 3.438601 6.802925 2.413588 2.410499 1.451553 2.458648 3.602313 1.542800 3.384675 3.532863 0.000000 2.782574 4.563735 2.416192 2.450965 3.821158 4.644757 5.808028 1.536360 3.465436 3.226029 2.531748 0.000000 6.428211 8.005407 2.424882 3.669851 4.751458 4.713375 5.561723 3.593018 1.517384 2.578482 4.733703 4.356785 0.000000 7.391035 9.253820 3.793974 4.495976 5.695636 5.642014 6.004066 4.801179 2.526568 3.157919 5.907152 5.655155 1.531077 0.000000 1.766872 4.013008 3.740159 3.038895 4.588206 5.623179 6.511259 2.591287 4.632608 4.023146 3.242089 1.401620 5.586421 6.763431 0.000000 4.050206 4.016385 2.712685 3.588639 4.728812 5.251779 6.746795 2.532673 3.854476 3.970272 3.505408 1.398690 4.303384 5.723055 2.388575 0.000000 2.681428 2.719794 4.847127 4.368393 5.908142 6.875102 7.885332 3.873007 5.782250 5.196266 4.508870 2.443708 6.532208 7.733647 1.392995 2.776219 0.000000 4.545214 2.730342 4.095150 4.772584 6.017389 6.568163 8.081447 3.833072 5.171118 5.155659 4.702558 2.443061 5.460298 6.830290 2.780811 1.390351 2.421278 0.000000 4.783634 9.131857 3.756084 3.073671 1.346121 2.210905 1.325055 3.292831 3.817535 3.859639 2.518994 4.691311 5.267319 5.906781 5.263165 5.761535 6.638281 7.043428 0.000000 3.984436 1.761606 4.967671 5.066702 6.500161 7.263485 8.563652 4.337665 5.986210 5.655981 5.093943 2.802160 6.459116 7.744435 2.393110 2.388890 1.388454 1.388427 7.400672 0.000000 6.554277 10.155513 4.055710 4.461267 2.095313 1.320943 1.362692 4.266569 4.093248 4.825195 3.492418 5.713802 5.200758 5.813036 6.625128 6.417325 7.942126 7.764840 2.102387 8.424345 0.000000 5.705405 8.609682 2.073053 2.729501 2.953778 2.964797 3.407530 2.857813 1.096322 2.159904 3.455094 4.226059 2.161853 2.777852 5.351710 4.730896 6.594464 6.093762 3.223136 6.889230 3.203053 0.000000 4.371255 6.733349 2.768667 2.088600 4.640874 5.333192 5.682933 2.767321 2.176388 1.096590 4.210579 3.179908 2.704387 3.266984 3.870469 3.722028 4.834512 4.716767 4.891504 5.179111 5.868539 3.062370 0.000000 4.808659 8.264116 3.247297 2.050905 4.089971 4.778055 4.464083 3.201903 2.203867 1.088798 4.202189 4.216398 3.136616 3.221071 4.857593 5.046123 6.053313 6.208322 3.880421 6.624686 4.924676 2.424692 1.792370 0.000000 2.735954 6.710351 3.356411 2.688376 2.073024 3.271795 3.967790 2.176263 4.228951 4.039642 1.088025 2.787624 5.629345 6.735005 2.999142 3.959991 4.242125 4.975621 2.730140 5.071321 4.135545 4.318175 4.653527 4.605201 0.000000 4.073658 6.610036 2.672502 3.343767 2.068941 2.566181 4.230271 2.158783 3.907173 4.326496 1.088540 2.744801 5.062443 6.376281 3.548463 3.353631 4.614719 4.462267 3.334766 4.977781 3.804208 4.015066 4.905704 5.101977 1.774314 0.000000 6.253061 7.204119 2.648956 3.831055 5.317064 5.421593 6.396561 3.671223 2.136176 2.787224 5.005897 4.042161 1.095224 2.172500 5.212949 3.770905 5.976850 4.754601 5.928207 5.763586 6.064694 3.055054 2.486020 3.513397 5.830798 5.277021 0.000000 7.057172 8.339479 2.631087 4.369552 4.862799 4.533894 5.684109 4.000918 2.131383 3.486818 4.922398 4.770632 1.094372 2.165672 6.106052 4.529925 7.020039 5.682384 5.530828 6.820093 5.067832 2.485335 3.708140 4.074410 5.923183 5.046613 1.763081 0.000000 7.770776 10.072517 4.109538 4.749464 5.510749 5.321288 5.445921 5.107650 2.778185 3.520909 5.989177 6.183397 2.180410 1.094714 7.304809 6.379660 8.387269 7.583980 5.574329 8.491391 5.263106 2.579650 3.916916 3.373744 6.830670 6.488874 3.086632 2.535442 0.000000 7.093241 9.164440 4.150493 4.309510 5.963912 6.136820 6.239749 4.893199 2.818659 2.879853 6.101812 5.670243 2.184737 1.094417 6.609757 5.881023 7.561642 6.926033 6.024767 7.684301 6.274174 3.175333 2.823656 2.730614 6.798242 6.706770 2.524714 3.083954 1.769448 0.000000 8.305423 9.672020 4.591036 5.495591 6.669334 6.511772 6.999654 5.693638 3.474616 4.153695 6.833811 6.407506 2.172419 1.093124 7.542799 6.276923 8.403694 7.273613 6.950932 8.266197 6.706796 3.768348 4.092826 4.262883 7.698278 7.207960 2.525034 2.493106 1.767539 1.765807 0.000000 4.916879 4.867317 2.292277 3.826863 4.655403 4.910467 6.575417 2.693165 3.435312 3.945194 3.653315 2.137495 3.645033 5.136940 3.368638 1.081198 3.857414 2.137220 5.758640 3.368021 6.071084 4.283324 3.783940 5.028925 4.355818 3.394677 3.164244 3.673305 5.773353 5.473407 5.604216 0.000000 2.783293 2.862480 5.825060 5.063354 6.627544 7.685583 8.531078 4.742662 6.694261 5.959588 5.254118 3.420019 7.498438 8.630685 2.152786 3.857807 1.081596 3.402640 7.240201 2.154031 8.702116 7.472750 5.587980 6.717530 4.799749 5.418582 6.946711 8.039737 9.275021 8.373497 9.323608 4.939003 0.000000 5.627357 2.879848 4.690771 5.675398 6.800604 7.193968 8.851805 4.685731 5.739616 5.897963 5.548102 3.420166 5.780937 7.151941 3.863167 2.153064 3.403113 1.082364 7.891489 2.154258 8.414082 6.676726 5.407771 6.965492 5.920209 5.187461 4.998356 5.872366 7.954207 7.333995 7.449530 2.468074 4.298924 0.000000 4.214136 9.004031 4.216985 2.910978 2.131501 3.236694 2.154423 3.459874 4.216154 3.850949 2.840794 4.709399 5.711770 6.277098 5.018671 5.938174 6.385202 7.138750 1.078173 7.309511 3.160139 3.783189 4.809850 3.748766 2.689023 3.809347 6.268907 6.144014 6.022772 6.209787 7.356767 6.108734 6.858015 8.070928 0.000000 7.621740 11.031369 4.789915 5.433844 3.136475 2.101535 2.155535 5.202148 4.738305 5.635774 4.480974 6.634158 5.630334 6.124441 7.619666 7.213990 8.913792 8.562248 3.144431 9.313341 1.079497 3.774212 6.664896 5.693204 5.171487 4.657588 6.570210 5.340874 5.450199 6.699637 6.919104 6.750623 9.708359 9.130141 4.173861 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4287480 0.1569705 0.1348549 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= 568 RedAO= T EigKep= 2.28D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-07 NBFU= 565 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= 581 580 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94411325655 -1777.94411326 1 1.772220832726e+03 -8.176643790318e+03 2.630628718969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.47D+02 6.52D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.30D+01 8.69D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.32D-01 5.45D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.91D-03 2.61D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.39D-06 2.67D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.45D-08 1.18D-05. 46 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.10D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.27D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 688 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.446 5.189 252.503 -9.670 -41.789 242.134 372.081 6.753 282.843 -11.626 -58.767 286.481 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104879.800S Sat Jul 24 11:23:31 2021 6.79565977e-01 1.20346961e+00 3.96322712e-01 3.49446498e+02 5.18922226e+00 2.52502591e+02 -9.67043154e+00 -4.17885809e+01 2.42134058e+02 -5.5602 0.0019 0.0020 0.0020 2.0573 9.1965 28.1122 31.4322 37.6070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8419 31.2024 37.4743 58.1886 70.8520 90.3873 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276.7884768|55.4993987|309.8470369|30.9536864|-25.0979886|257.4476329 0.000000260 0.000004200 -0.000000336 -0.000003890 0.000003440 -0.000003658 -0.000005810 -0.000001320 0.000000457 0.000003819 0.000001811 -0.000002761 0.000002844 0.000001180 0.000000645 0.000001839 -0.000001853 -0.000000169 0.000003489 -0.000000888 0.000005266 0.000000027 -0.000002342 0.000006450 0.000003206 -0.000003333 -0.000000687 -0.000001453 0.000001629 -0.000003877 -0.000003052 -0.000000034 0.000001901 -0.000000632 0.000002375 -0.000002602 0.000001528 -0.000002652 -0.000000141 -0.000000901 -0.000003030 -0.000000074 0.000000965 0.000002371 0.000000630 -0.000001092 0.000000559 -0.000001696 -0.000002790 0.000003615 -0.000002727 -0.000002049 0.000001065 -0.000003065 0.000002911 -0.000000028 0.000003492 -0.000001542 0.000004417 -0.000001993 0.000005335 0.000000073 0.000002828 -0.000000355 -0.000001448 0.000000777 -0.000000883 -0.000000191 0.000000859 0.000000438 -0.000000018 0.000000770 0.000002594 0.000001347 0.000000689 0.000001332 0.000001925 0.000000933 -0.000001444 -0.000002533 -0.000001408 -0.000001415 -0.000003257 -0.000000589 0.000000392 -0.000004389 0.000000707 -0.000001118 -0.000002112 0.000000213 -0.000001613 -0.000004130 -0.000001030 -0.000001665 -0.000000374 -0.000001241 -0.000001673 0.000004838 -0.000001818 -0.000003664 0.000000793 -0.000002980 0.000002762 0.000000998 0.000002770 0.000003300 -0.000002704 0.000003466 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF43 #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 etaconazole_RR CONF43 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 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 1995.8980399071 36 36 36 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 -0.0431197113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.381847 0.000000 4.595245 6.677511 0.000000 3.054881 6.785452 2.276138 0.000000 4.518802 8.227163 2.844111 2.852692 0.000000 5.791875 8.969125 3.116394 3.878945 1.360796 0.000000 6.103200 10.308780 4.442417 4.129335 2.190676 2.258569 0.000000 3.208845 6.099231 1.418521 1.420187 2.472709 3.316605 4.330613 0.000000 5.216740 7.672381 1.449174 2.307805 3.353364 3.574606 4.282554 2.341230 0.000000 4.298390 7.319317 2.302038 1.436490 3.707479 4.393275 4.595035 2.299344 1.521472 0.000000 3.438601 6.802925 2.413588 2.410499 1.451553 2.458648 3.602313 1.542800 3.384675 3.532863 0.000000 2.782574 4.563735 2.416192 2.450965 3.821158 4.644757 5.808028 1.536360 3.465436 3.226029 2.531748 0.000000 6.428211 8.005407 2.424882 3.669851 4.751458 4.713375 5.561723 3.593018 1.517384 2.578482 4.733703 4.356785 0.000000 7.391035 9.253820 3.793974 4.495976 5.695636 5.642014 6.004066 4.801179 2.526568 3.157919 5.907152 5.655155 1.531077 0.000000 1.766872 4.013008 3.740159 3.038895 4.588206 5.623179 6.511259 2.591287 4.632608 4.023146 3.242089 1.401620 5.586421 6.763431 0.000000 4.050206 4.016385 2.712685 3.588639 4.728812 5.251779 6.746795 2.532673 3.854476 3.970272 3.505408 1.398690 4.303384 5.723055 2.388575 0.000000 2.681428 2.719794 4.847127 4.368393 5.908142 6.875102 7.885332 3.873007 5.782250 5.196266 4.508870 2.443708 6.532208 7.733647 1.392995 2.776219 0.000000 4.545214 2.730342 4.095150 4.772584 6.017389 6.568163 8.081447 3.833072 5.171118 5.155659 4.702558 2.443061 5.460298 6.830290 2.780811 1.390351 2.421278 0.000000 4.783634 9.131857 3.756084 3.073671 1.346121 2.210905 1.325055 3.292831 3.817535 3.859639 2.518994 4.691311 5.267319 5.906781 5.263165 5.761535 6.638281 7.043428 0.000000 3.984436 1.761606 4.967671 5.066702 6.500161 7.263485 8.563652 4.337665 5.986210 5.655981 5.093943 2.802160 6.459116 7.744435 2.393110 2.388890 1.388454 1.388427 7.400672 0.000000 6.554277 10.155513 4.055710 4.461267 2.095313 1.320943 1.362692 4.266569 4.093248 4.825195 3.492418 5.713802 5.200758 5.813036 6.625128 6.417325 7.942126 7.764840 2.102387 8.424345 0.000000 5.705405 8.609682 2.073053 2.729501 2.953778 2.964797 3.407530 2.857813 1.096322 2.159904 3.455094 4.226059 2.161853 2.777852 5.351710 4.730896 6.594464 6.093762 3.223136 6.889230 3.203053 0.000000 4.371255 6.733349 2.768667 2.088600 4.640874 5.333192 5.682933 2.767321 2.176388 1.096590 4.210579 3.179908 2.704387 3.266984 3.870469 3.722028 4.834512 4.716767 4.891504 5.179111 5.868539 3.062370 0.000000 4.808659 8.264116 3.247297 2.050905 4.089971 4.778055 4.464083 3.201903 2.203867 1.088798 4.202189 4.216398 3.136616 3.221071 4.857593 5.046123 6.053313 6.208322 3.880421 6.624686 4.924676 2.424692 1.792370 0.000000 2.735954 6.710351 3.356411 2.688376 2.073024 3.271795 3.967790 2.176263 4.228951 4.039642 1.088025 2.787624 5.629345 6.735005 2.999142 3.959991 4.242125 4.975621 2.730140 5.071321 4.135545 4.318175 4.653527 4.605201 0.000000 4.073658 6.610036 2.672502 3.343767 2.068941 2.566181 4.230271 2.158783 3.907173 4.326496 1.088540 2.744801 5.062443 6.376281 3.548463 3.353631 4.614719 4.462267 3.334766 4.977781 3.804208 4.015066 4.905704 5.101977 1.774314 0.000000 6.253061 7.204119 2.648956 3.831055 5.317064 5.421593 6.396561 3.671223 2.136176 2.787224 5.005897 4.042161 1.095224 2.172500 5.212949 3.770905 5.976850 4.754601 5.928207 5.763586 6.064694 3.055054 2.486020 3.513397 5.830798 5.277021 0.000000 7.057172 8.339479 2.631087 4.369552 4.862799 4.533894 5.684109 4.000918 2.131383 3.486818 4.922398 4.770632 1.094372 2.165672 6.106052 4.529925 7.020039 5.682384 5.530828 6.820093 5.067832 2.485335 3.708140 4.074410 5.923183 5.046613 1.763081 0.000000 7.770776 10.072517 4.109538 4.749464 5.510749 5.321288 5.445921 5.107650 2.778185 3.520909 5.989177 6.183397 2.180410 1.094714 7.304809 6.379660 8.387269 7.583980 5.574329 8.491391 5.263106 2.579650 3.916916 3.373744 6.830670 6.488874 3.086632 2.535442 0.000000 7.093241 9.164440 4.150493 4.309510 5.963912 6.136820 6.239749 4.893199 2.818659 2.879853 6.101812 5.670243 2.184737 1.094417 6.609757 5.881023 7.561642 6.926033 6.024767 7.684301 6.274174 3.175333 2.823656 2.730614 6.798242 6.706770 2.524714 3.083954 1.769448 0.000000 8.305423 9.672020 4.591036 5.495591 6.669334 6.511772 6.999654 5.693638 3.474616 4.153695 6.833811 6.407506 2.172419 1.093124 7.542799 6.276923 8.403694 7.273613 6.950932 8.266197 6.706796 3.768348 4.092826 4.262883 7.698278 7.207960 2.525034 2.493106 1.767539 1.765807 0.000000 4.916879 4.867317 2.292277 3.826863 4.655403 4.910467 6.575417 2.693165 3.435312 3.945194 3.653315 2.137495 3.645033 5.136940 3.368638 1.081198 3.857414 2.137220 5.758640 3.368021 6.071084 4.283324 3.783940 5.028925 4.355818 3.394677 3.164244 3.673305 5.773353 5.473407 5.604216 0.000000 2.783293 2.862480 5.825060 5.063354 6.627544 7.685583 8.531078 4.742662 6.694261 5.959588 5.254118 3.420019 7.498438 8.630685 2.152786 3.857807 1.081596 3.402640 7.240201 2.154031 8.702116 7.472750 5.587980 6.717530 4.799749 5.418582 6.946711 8.039737 9.275021 8.373497 9.323608 4.939003 0.000000 5.627357 2.879848 4.690771 5.675398 6.800604 7.193968 8.851805 4.685731 5.739616 5.897963 5.548102 3.420166 5.780937 7.151941 3.863167 2.153064 3.403113 1.082364 7.891489 2.154258 8.414082 6.676726 5.407771 6.965492 5.920209 5.187461 4.998356 5.872366 7.954207 7.333995 7.449530 2.468074 4.298924 0.000000 4.214136 9.004031 4.216985 2.910978 2.131501 3.236694 2.154423 3.459874 4.216154 3.850949 2.840794 4.709399 5.711770 6.277098 5.018671 5.938174 6.385202 7.138750 1.078173 7.309511 3.160139 3.783189 4.809850 3.748766 2.689023 3.809347 6.268907 6.144014 6.022772 6.209787 7.356767 6.108734 6.858015 8.070928 0.000000 7.621740 11.031369 4.789915 5.433844 3.136475 2.101535 2.155535 5.202148 4.738305 5.635774 4.480974 6.634158 5.630334 6.124441 7.619666 7.213990 8.913792 8.562248 3.144431 9.313341 1.079497 3.774212 6.664896 5.693204 5.171487 4.657588 6.570210 5.340874 5.450199 6.699637 6.919104 6.750623 9.708359 9.130141 4.173861 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4287480 0.1569705 0.1348549 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= 568 RedAO= T EigKep= 2.28D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94411325643 -1777.94411326 1 1.772220834330e+03 -8.176643793557e+03 2.630628720604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. PT1143.900S Sat Jul 24 11:24:49 2021 GINC-COPERNICIO PAULAPLA 24-Jul-2021 0 Wavefunction etaconazole_RR CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9441133 RMSD=5.505e-09 Dipole=-0.5236854,1.3178647,0.2370851 Quadrupole=9.2468723,-11.3552846,2.1084123,-9.8404937,-0.6858354,-3.3186892 PG=C01 [X(C14H15Cl2N3O2)] 0 2.0688501557 -0.3169163529 2.1495186748 0 3.4445440358 4.4592077148 0.0854485379 0 -1.2793216839 -0.1355695912 -0.9926361132 0 -0.7852070105 -0.7396164781 1.1455368363 0 -0.323093122 -2.8046401654 -0.7675706516 0 -0.9591401236 -3.0882297687 -1.9366670383 0 -1.6171885444 -4.5125163529 -0.312008318 0 -0.2053721254 -0.4233993845 -0.1117334031 0 -2.5371713709 -0.3299631062 -0.2997211711 0 -2.1104914563 -0.1854862144 1.1535334899 0 0.5578514341 -1.6589024438 -0.6325551047 0 0.7297984641 0.792315015 -0.0228686784 0 -3.5556318835 0.677602251 -0.7997242166 0 -4.9169244516 0.49990768 -0.1218581036 0 1.7512507082 0.9199352423 0.9283864581 0 0.587336765 1.8322189027 -0.947335647 0 2.5833025183 2.0362994029 0.9714822633 0 1.4043131113 2.9571197308 -0.9323717739 0 -0.7345145916 -3.6596534506 0.1872728681 0 2.3957720735 3.0446926904 0.0356516974 0 -1.7184959987 -4.1194444551 -1.6128391265 0 -2.8808192085 -1.3530819599 -0.4922189149 0 -2.0821588644 0.8670040056 1.4600794067 0 -2.7097426926 -0.7650693652 1.8538641032 0 1.365693562 -1.9208979823 0.0475528483 0 0.9739888969 -1.4319695902 -1.6124790015 0 -3.1666269758 1.6858164426 -0.6216916775 0 -3.6570590961 0.5551873762 -1.882488228 0 -5.3094857467 -0.5095122815 -0.2811247316 0 -4.8536752306 0.6689685844 0.9575707591 0 -5.6443229578 1.2086243025 -0.526249962 0 -0.1905562369 1.7556571571 -1.69433644 0 3.3591529868 2.1117580805 1.7212905287 0 1.2671042938 3.7469895869 -1.6595521759 0 -0.3698697306 -3.620275281 1.2011468217 0 -2.3578091726 -4.6055163487 -2.3341764036 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF43 #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 etaconazole_RR CONF43 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 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 1995.8980399071 36 36 36 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 -0.0431197113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.381847 0.000000 4.595245 6.677511 0.000000 3.054881 6.785452 2.276138 0.000000 4.518802 8.227163 2.844111 2.852692 0.000000 5.791875 8.969125 3.116394 3.878945 1.360796 0.000000 6.103200 10.308780 4.442417 4.129335 2.190676 2.258569 0.000000 3.208845 6.099231 1.418521 1.420187 2.472709 3.316605 4.330613 0.000000 5.216740 7.672381 1.449174 2.307805 3.353364 3.574606 4.282554 2.341230 0.000000 4.298390 7.319317 2.302038 1.436490 3.707479 4.393275 4.595035 2.299344 1.521472 0.000000 3.438601 6.802925 2.413588 2.410499 1.451553 2.458648 3.602313 1.542800 3.384675 3.532863 0.000000 2.782574 4.563735 2.416192 2.450965 3.821158 4.644757 5.808028 1.536360 3.465436 3.226029 2.531748 0.000000 6.428211 8.005407 2.424882 3.669851 4.751458 4.713375 5.561723 3.593018 1.517384 2.578482 4.733703 4.356785 0.000000 7.391035 9.253820 3.793974 4.495976 5.695636 5.642014 6.004066 4.801179 2.526568 3.157919 5.907152 5.655155 1.531077 0.000000 1.766872 4.013008 3.740159 3.038895 4.588206 5.623179 6.511259 2.591287 4.632608 4.023146 3.242089 1.401620 5.586421 6.763431 0.000000 4.050206 4.016385 2.712685 3.588639 4.728812 5.251779 6.746795 2.532673 3.854476 3.970272 3.505408 1.398690 4.303384 5.723055 2.388575 0.000000 2.681428 2.719794 4.847127 4.368393 5.908142 6.875102 7.885332 3.873007 5.782250 5.196266 4.508870 2.443708 6.532208 7.733647 1.392995 2.776219 0.000000 4.545214 2.730342 4.095150 4.772584 6.017389 6.568163 8.081447 3.833072 5.171118 5.155659 4.702558 2.443061 5.460298 6.830290 2.780811 1.390351 2.421278 0.000000 4.783634 9.131857 3.756084 3.073671 1.346121 2.210905 1.325055 3.292831 3.817535 3.859639 2.518994 4.691311 5.267319 5.906781 5.263165 5.761535 6.638281 7.043428 0.000000 3.984436 1.761606 4.967671 5.066702 6.500161 7.263485 8.563652 4.337665 5.986210 5.655981 5.093943 2.802160 6.459116 7.744435 2.393110 2.388890 1.388454 1.388427 7.400672 0.000000 6.554277 10.155513 4.055710 4.461267 2.095313 1.320943 1.362692 4.266569 4.093248 4.825195 3.492418 5.713802 5.200758 5.813036 6.625128 6.417325 7.942126 7.764840 2.102387 8.424345 0.000000 5.705405 8.609682 2.073053 2.729501 2.953778 2.964797 3.407530 2.857813 1.096322 2.159904 3.455094 4.226059 2.161853 2.777852 5.351710 4.730896 6.594464 6.093762 3.223136 6.889230 3.203053 0.000000 4.371255 6.733349 2.768667 2.088600 4.640874 5.333192 5.682933 2.767321 2.176388 1.096590 4.210579 3.179908 2.704387 3.266984 3.870469 3.722028 4.834512 4.716767 4.891504 5.179111 5.868539 3.062370 0.000000 4.808659 8.264116 3.247297 2.050905 4.089971 4.778055 4.464083 3.201903 2.203867 1.088798 4.202189 4.216398 3.136616 3.221071 4.857593 5.046123 6.053313 6.208322 3.880421 6.624686 4.924676 2.424692 1.792370 0.000000 2.735954 6.710351 3.356411 2.688376 2.073024 3.271795 3.967790 2.176263 4.228951 4.039642 1.088025 2.787624 5.629345 6.735005 2.999142 3.959991 4.242125 4.975621 2.730140 5.071321 4.135545 4.318175 4.653527 4.605201 0.000000 4.073658 6.610036 2.672502 3.343767 2.068941 2.566181 4.230271 2.158783 3.907173 4.326496 1.088540 2.744801 5.062443 6.376281 3.548463 3.353631 4.614719 4.462267 3.334766 4.977781 3.804208 4.015066 4.905704 5.101977 1.774314 0.000000 6.253061 7.204119 2.648956 3.831055 5.317064 5.421593 6.396561 3.671223 2.136176 2.787224 5.005897 4.042161 1.095224 2.172500 5.212949 3.770905 5.976850 4.754601 5.928207 5.763586 6.064694 3.055054 2.486020 3.513397 5.830798 5.277021 0.000000 7.057172 8.339479 2.631087 4.369552 4.862799 4.533894 5.684109 4.000918 2.131383 3.486818 4.922398 4.770632 1.094372 2.165672 6.106052 4.529925 7.020039 5.682384 5.530828 6.820093 5.067832 2.485335 3.708140 4.074410 5.923183 5.046613 1.763081 0.000000 7.770776 10.072517 4.109538 4.749464 5.510749 5.321288 5.445921 5.107650 2.778185 3.520909 5.989177 6.183397 2.180410 1.094714 7.304809 6.379660 8.387269 7.583980 5.574329 8.491391 5.263106 2.579650 3.916916 3.373744 6.830670 6.488874 3.086632 2.535442 0.000000 7.093241 9.164440 4.150493 4.309510 5.963912 6.136820 6.239749 4.893199 2.818659 2.879853 6.101812 5.670243 2.184737 1.094417 6.609757 5.881023 7.561642 6.926033 6.024767 7.684301 6.274174 3.175333 2.823656 2.730614 6.798242 6.706770 2.524714 3.083954 1.769448 0.000000 8.305423 9.672020 4.591036 5.495591 6.669334 6.511772 6.999654 5.693638 3.474616 4.153695 6.833811 6.407506 2.172419 1.093124 7.542799 6.276923 8.403694 7.273613 6.950932 8.266197 6.706796 3.768348 4.092826 4.262883 7.698278 7.207960 2.525034 2.493106 1.767539 1.765807 0.000000 4.916879 4.867317 2.292277 3.826863 4.655403 4.910467 6.575417 2.693165 3.435312 3.945194 3.653315 2.137495 3.645033 5.136940 3.368638 1.081198 3.857414 2.137220 5.758640 3.368021 6.071084 4.283324 3.783940 5.028925 4.355818 3.394677 3.164244 3.673305 5.773353 5.473407 5.604216 0.000000 2.783293 2.862480 5.825060 5.063354 6.627544 7.685583 8.531078 4.742662 6.694261 5.959588 5.254118 3.420019 7.498438 8.630685 2.152786 3.857807 1.081596 3.402640 7.240201 2.154031 8.702116 7.472750 5.587980 6.717530 4.799749 5.418582 6.946711 8.039737 9.275021 8.373497 9.323608 4.939003 0.000000 5.627357 2.879848 4.690771 5.675398 6.800604 7.193968 8.851805 4.685731 5.739616 5.897963 5.548102 3.420166 5.780937 7.151941 3.863167 2.153064 3.403113 1.082364 7.891489 2.154258 8.414082 6.676726 5.407771 6.965492 5.920209 5.187461 4.998356 5.872366 7.954207 7.333995 7.449530 2.468074 4.298924 0.000000 4.214136 9.004031 4.216985 2.910978 2.131501 3.236694 2.154423 3.459874 4.216154 3.850949 2.840794 4.709399 5.711770 6.277098 5.018671 5.938174 6.385202 7.138750 1.078173 7.309511 3.160139 3.783189 4.809850 3.748766 2.689023 3.809347 6.268907 6.144014 6.022772 6.209787 7.356767 6.108734 6.858015 8.070928 0.000000 7.621740 11.031369 4.789915 5.433844 3.136475 2.101535 2.155535 5.202148 4.738305 5.635774 4.480974 6.634158 5.630334 6.124441 7.619666 7.213990 8.913792 8.562248 3.144431 9.313341 1.079497 3.774212 6.664896 5.693204 5.171487 4.657588 6.570210 5.340874 5.450199 6.699637 6.919104 6.750623 9.708359 9.130141 4.173861 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4287480 0.1569705 0.1348549 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= 568 RedAO= T EigKep= 2.28D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.56D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94411325643 -1777.94411326 1 1.772220834330e+03 -8.176643793557e+03 2.630628720604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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 5.0135 247.30 0.0039 0.000 83 86 0.25398 84 86 -0.33762 84 87 0.13398 85 86 0.15530 85 87 0.52096 -1777.75987230 2 Singlet-A 5.4527 227.38 0.1356 0.000 82 86 -0.13535 83 86 -0.28919 83 87 -0.10951 84 86 -0.15355 84 87 0.16041 85 86 0.55390 85 87 -0.14940 3 Singlet-A 5.5425 223.70 0.0245 0.000 82 86 0.24362 83 86 0.33902 84 86 0.41247 84 87 0.28126 85 86 0.24948 4 Singlet-A 5.6351 220.02 0.0547 0.000 82 87 0.23934 83 87 0.43234 84 86 -0.13457 84 87 0.42997 85 86 -0.14097 85 87 -0.12770 5 Singlet-A 5.7614 215.20 0.0016 0.000 85 88 0.56151 85 89 0.38944 6 Singlet-A 5.8370 212.41 0.0179 0.000 81 86 -0.28704 82 86 0.55638 83 86 -0.26506 83 87 0.14074 7 Singlet-A 5.9521 208.30 0.0740 0.000 81 87 -0.19129 82 87 0.53395 83 86 -0.16632 83 87 -0.26862 84 86 0.12989 85 87 0.21098 8 Singlet-A 6.0235 205.83 0.0161 0.000 83 88 -0.29657 83 89 -0.21591 84 88 0.45476 84 89 0.31095 9 Singlet-A 6.0340 205.48 0.5958 0.000 81 86 0.34996 81 87 0.12720 83 86 -0.25449 83 87 0.28121 84 86 0.25685 84 87 -0.10079 84 88 0.11538 85 86 0.11262 85 87 0.26883 85 89 0.10790 10 Singlet-A 6.0958 203.39 0.2302 0.000 81 86 -0.17330 81 87 0.22939 82 87 -0.25776 83 86 -0.20455 83 87 -0.23161 84 86 0.13805 84 87 0.34908 85 86 -0.20166 85 87 0.16270 PT49660.600S Sat Jul 24 12:16:47 2021 GINC-COPERNICIO PAULAPLA 24-Jul-2021 0 Electronic spectrum etaconazole_RR CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9441133 RMSD=5.609e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 2.0688501557 -0.3169163529 2.1495186748 0 3.4445440358 4.4592077148 0.0854485379 0 -1.2793216839 -0.1355695912 -0.9926361132 0 -0.7852070105 -0.7396164781 1.1455368363 0 -0.323093122 -2.8046401654 -0.7675706516 0 -0.9591401236 -3.0882297687 -1.9366670383 0 -1.6171885444 -4.5125163529 -0.312008318 0 -0.2053721254 -0.4233993845 -0.1117334031 0 -2.5371713709 -0.3299631062 -0.2997211711 0 -2.1104914563 -0.1854862144 1.1535334899 0 0.5578514341 -1.6589024438 -0.6325551047 0 0.7297984641 0.792315015 -0.0228686784 0 -3.5556318835 0.677602251 -0.7997242166 0 -4.9169244516 0.49990768 -0.1218581036 0 1.7512507082 0.9199352423 0.9283864581 0 0.587336765 1.8322189027 -0.947335647 0 2.5833025183 2.0362994029 0.9714822633 0 1.4043131113 2.9571197308 -0.9323717739 0 -0.7345145916 -3.6596534506 0.1872728681 0 2.3957720735 3.0446926904 0.0356516974 0 -1.7184959987 -4.1194444551 -1.6128391265 0 -2.8808192085 -1.3530819599 -0.4922189149 0 -2.0821588644 0.8670040056 1.4600794067 0 -2.7097426926 -0.7650693652 1.8538641032 0 1.365693562 -1.9208979823 0.0475528483 0 0.9739888969 -1.4319695902 -1.6124790015 0 -3.1666269758 1.6858164426 -0.6216916775 0 -3.6570590961 0.5551873762 -1.882488228 0 -5.3094857467 -0.5095122815 -0.2811247316 0 -4.8536752306 0.6689685844 0.9575707591 0 -5.6443229578 1.2086243025 -0.526249962 0 -0.1905562369 1.7556571571 -1.69433644 0 3.3591529868 2.1117580805 1.7212905287 0 1.2671042938 3.7469895869 -1.6595521759 0 -0.3698697306 -3.620275281 1.2011468217 0 -2.3578091726 -4.6055163487 -2.3341764036 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF43 #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 etaconazole_RR CONF43 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 35 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1096 A 970 A 970 1417 1096 85 85 1995.8980399071 36 36 36 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 -0.0431197113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.381847 0.000000 4.595245 6.677511 0.000000 3.054881 6.785452 2.276138 0.000000 4.518802 8.227163 2.844111 2.852692 0.000000 5.791875 8.969125 3.116394 3.878945 1.360796 0.000000 6.103200 10.308780 4.442417 4.129335 2.190676 2.258569 0.000000 3.208845 6.099231 1.418521 1.420187 2.472709 3.316605 4.330613 0.000000 5.216740 7.672381 1.449174 2.307805 3.353364 3.574606 4.282554 2.341230 0.000000 4.298390 7.319317 2.302038 1.436490 3.707479 4.393275 4.595035 2.299344 1.521472 0.000000 3.438601 6.802925 2.413588 2.410499 1.451553 2.458648 3.602313 1.542800 3.384675 3.532863 0.000000 2.782574 4.563735 2.416192 2.450965 3.821158 4.644757 5.808028 1.536360 3.465436 3.226029 2.531748 0.000000 6.428211 8.005407 2.424882 3.669851 4.751458 4.713375 5.561723 3.593018 1.517384 2.578482 4.733703 4.356785 0.000000 7.391035 9.253820 3.793974 4.495976 5.695636 5.642014 6.004066 4.801179 2.526568 3.157919 5.907152 5.655155 1.531077 0.000000 1.766872 4.013008 3.740159 3.038895 4.588206 5.623179 6.511259 2.591287 4.632608 4.023146 3.242089 1.401620 5.586421 6.763431 0.000000 4.050206 4.016385 2.712685 3.588639 4.728812 5.251779 6.746795 2.532673 3.854476 3.970272 3.505408 1.398690 4.303384 5.723055 2.388575 0.000000 2.681428 2.719794 4.847127 4.368393 5.908142 6.875102 7.885332 3.873007 5.782250 5.196266 4.508870 2.443708 6.532208 7.733647 1.392995 2.776219 0.000000 4.545214 2.730342 4.095150 4.772584 6.017389 6.568163 8.081447 3.833072 5.171118 5.155659 4.702558 2.443061 5.460298 6.830290 2.780811 1.390351 2.421278 0.000000 4.783634 9.131857 3.756084 3.073671 1.346121 2.210905 1.325055 3.292831 3.817535 3.859639 2.518994 4.691311 5.267319 5.906781 5.263165 5.761535 6.638281 7.043428 0.000000 3.984436 1.761606 4.967671 5.066702 6.500161 7.263485 8.563652 4.337665 5.986210 5.655981 5.093943 2.802160 6.459116 7.744435 2.393110 2.388890 1.388454 1.388427 7.400672 0.000000 6.554277 10.155513 4.055710 4.461267 2.095313 1.320943 1.362692 4.266569 4.093248 4.825195 3.492418 5.713802 5.200758 5.813036 6.625128 6.417325 7.942126 7.764840 2.102387 8.424345 0.000000 5.705405 8.609682 2.073053 2.729501 2.953778 2.964797 3.407530 2.857813 1.096322 2.159904 3.455094 4.226059 2.161853 2.777852 5.351710 4.730896 6.594464 6.093762 3.223136 6.889230 3.203053 0.000000 4.371255 6.733349 2.768667 2.088600 4.640874 5.333192 5.682933 2.767321 2.176388 1.096590 4.210579 3.179908 2.704387 3.266984 3.870469 3.722028 4.834512 4.716767 4.891504 5.179111 5.868539 3.062370 0.000000 4.808659 8.264116 3.247297 2.050905 4.089971 4.778055 4.464083 3.201903 2.203867 1.088798 4.202189 4.216398 3.136616 3.221071 4.857593 5.046123 6.053313 6.208322 3.880421 6.624686 4.924676 2.424692 1.792370 0.000000 2.735954 6.710351 3.356411 2.688376 2.073024 3.271795 3.967790 2.176263 4.228951 4.039642 1.088025 2.787624 5.629345 6.735005 2.999142 3.959991 4.242125 4.975621 2.730140 5.071321 4.135545 4.318175 4.653527 4.605201 0.000000 4.073658 6.610036 2.672502 3.343767 2.068941 2.566181 4.230271 2.158783 3.907173 4.326496 1.088540 2.744801 5.062443 6.376281 3.548463 3.353631 4.614719 4.462267 3.334766 4.977781 3.804208 4.015066 4.905704 5.101977 1.774314 0.000000 6.253061 7.204119 2.648956 3.831055 5.317064 5.421593 6.396561 3.671223 2.136176 2.787224 5.005897 4.042161 1.095224 2.172500 5.212949 3.770905 5.976850 4.754601 5.928207 5.763586 6.064694 3.055054 2.486020 3.513397 5.830798 5.277021 0.000000 7.057172 8.339479 2.631087 4.369552 4.862799 4.533894 5.684109 4.000918 2.131383 3.486818 4.922398 4.770632 1.094372 2.165672 6.106052 4.529925 7.020039 5.682384 5.530828 6.820093 5.067832 2.485335 3.708140 4.074410 5.923183 5.046613 1.763081 0.000000 7.770776 10.072517 4.109538 4.749464 5.510749 5.321288 5.445921 5.107650 2.778185 3.520909 5.989177 6.183397 2.180410 1.094714 7.304809 6.379660 8.387269 7.583980 5.574329 8.491391 5.263106 2.579650 3.916916 3.373744 6.830670 6.488874 3.086632 2.535442 0.000000 7.093241 9.164440 4.150493 4.309510 5.963912 6.136820 6.239749 4.893199 2.818659 2.879853 6.101812 5.670243 2.184737 1.094417 6.609757 5.881023 7.561642 6.926033 6.024767 7.684301 6.274174 3.175333 2.823656 2.730614 6.798242 6.706770 2.524714 3.083954 1.769448 0.000000 8.305423 9.672020 4.591036 5.495591 6.669334 6.511772 6.999654 5.693638 3.474616 4.153695 6.833811 6.407506 2.172419 1.093124 7.542799 6.276923 8.403694 7.273613 6.950932 8.266197 6.706796 3.768348 4.092826 4.262883 7.698278 7.207960 2.525034 2.493106 1.767539 1.765807 0.000000 4.916879 4.867317 2.292277 3.826863 4.655403 4.910467 6.575417 2.693165 3.435312 3.945194 3.653315 2.137495 3.645033 5.136940 3.368638 1.081198 3.857414 2.137220 5.758640 3.368021 6.071084 4.283324 3.783940 5.028925 4.355818 3.394677 3.164244 3.673305 5.773353 5.473407 5.604216 0.000000 2.783293 2.862480 5.825060 5.063354 6.627544 7.685583 8.531078 4.742662 6.694261 5.959588 5.254118 3.420019 7.498438 8.630685 2.152786 3.857807 1.081596 3.402640 7.240201 2.154031 8.702116 7.472750 5.587980 6.717530 4.799749 5.418582 6.946711 8.039737 9.275021 8.373497 9.323608 4.939003 0.000000 5.627357 2.879848 4.690771 5.675398 6.800604 7.193968 8.851805 4.685731 5.739616 5.897963 5.548102 3.420166 5.780937 7.151941 3.863167 2.153064 3.403113 1.082364 7.891489 2.154258 8.414082 6.676726 5.407771 6.965492 5.920209 5.187461 4.998356 5.872366 7.954207 7.333995 7.449530 2.468074 4.298924 0.000000 4.214136 9.004031 4.216985 2.910978 2.131501 3.236694 2.154423 3.459874 4.216154 3.850949 2.840794 4.709399 5.711770 6.277098 5.018671 5.938174 6.385202 7.138750 1.078173 7.309511 3.160139 3.783189 4.809850 3.748766 2.689023 3.809347 6.268907 6.144014 6.022772 6.209787 7.356767 6.108734 6.858015 8.070928 0.000000 7.621740 11.031369 4.789915 5.433844 3.136475 2.101535 2.155535 5.202148 4.738305 5.635774 4.480974 6.634158 5.630334 6.124441 7.619666 7.213990 8.913792 8.562248 3.144431 9.313341 1.079497 3.774212 6.664896 5.693204 5.171487 4.657588 6.570210 5.340874 5.450199 6.699637 6.919104 6.750623 9.708359 9.130141 4.173861 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4287480 0.1569705 0.1348549 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= 970 RedAO= T EigKep= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.90D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94821654466 -1778.01224211864 -0.064025573978 -1778.01214600828 0.000096110359 -1778.01270639493 -0.000560386648 -1778.01274332815 -0.000036933216 -1778.01274770633 -0.000004378183 -1778.01274821686 -0.000000510528 -1778.01274825284 -0.000000035985 -1778.01274825851 -0.000000005663 -1778.01274825886 -0.000000000354 -1778.01274825872 0.000000000141 -1778.01274825890 -0.000000000184 -1778.01274826 12 1.771903730497e+03 -8.176759521111e+03 2.630992916990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 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. PT46130.700S Sat Jul 24 13:05:00 2021 GINC-COPERNICIO PAULAPLA 24-Jul-2021 0 Single Point etaconazole_RR CONF43 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0127483 RMSD=6.072e-09 Dipole=-0.503796,1.2875433,0.2308671 Quadrupole=8.9078681,-11.2158245,2.3079564,-9.8343318,-0.7172697,-3.3019226 PG=C01 [X(C14H15Cl2N3O2)] 0 2.0688501557 -0.3169163529 2.1495186748 0 3.4445440358 4.4592077148 0.0854485379 0 -1.2793216839 -0.1355695912 -0.9926361132 0 -0.7852070105 -0.7396164781 1.1455368363 0 -0.323093122 -2.8046401654 -0.7675706516 0 -0.9591401236 -3.0882297687 -1.9366670383 0 -1.6171885444 -4.5125163529 -0.312008318 0 -0.2053721254 -0.4233993845 -0.1117334031 0 -2.5371713709 -0.3299631062 -0.2997211711 0 -2.1104914563 -0.1854862144 1.1535334899 0 0.5578514341 -1.6589024438 -0.6325551047 0 0.7297984641 0.792315015 -0.0228686784 0 -3.5556318835 0.677602251 -0.7997242166 0 -4.9169244516 0.49990768 -0.1218581036 0 1.7512507082 0.9199352423 0.9283864581 0 0.587336765 1.8322189027 -0.947335647 0 2.5833025183 2.0362994029 0.9714822633 0 1.4043131113 2.9571197308 -0.9323717739 0 -0.7345145916 -3.6596534506 0.1872728681 0 2.3957720735 3.0446926904 0.0356516974 0 -1.7184959987 -4.1194444551 -1.6128391265 0 -2.8808192085 -1.3530819599 -0.4922189149 0 -2.0821588644 0.8670040056 1.4600794067 0 -2.7097426926 -0.7650693652 1.8538641032 0 1.365693562 -1.9208979823 0.0475528483 0 0.9739888969 -1.4319695902 -1.6124790015 0 -3.1666269758 1.6858164426 -0.6216916775 0 -3.6570590961 0.5551873762 -1.882488228 0 -5.3094857467 -0.5095122815 -0.2811247316 0 -4.8536752306 0.6689685844 0.9575707591 0 -5.6443229578 1.2086243025 -0.526249962 0 -0.1905562369 1.7556571571 -1.69433644 0 3.3591529868 2.1117580805 1.7212905287 0 1.2671042938 3.7469895869 -1.6595521759 0 -0.3698697306 -3.620275281 1.2011468217 0 -2.3578091726 -4.6055163487 -2.3341764036