Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF99 octanol EM64L-G16RevC.01 22-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-2556798/Gau-14756.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556798/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF99/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 CONF99 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 1.7324 1.7277 1.3978 1.4269 1.3958 1.4158 1.3355 1.4384 1.3366 1.3083 1.3108 1.3489 1.5357 1.5268 1.5177 1.5168 1.0972 1.0954 1.0896 1.0891 1.0889 1.3941 1.3922 1.521 1.0929 1.0936 1.0905 1.0903 1.0907 1.3875 1.3842 1.0803 1.3831 1.0811 1.3834 1.081 1.0789 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 36 109.9175 108.0035 121.6751 109.8671 128.272 102.5979 102.552 106.9859 109.6724 109.632 108.7436 112.3734 109.383 101.9305 111.0424 108.9421 116.8205 109.7086 108.1161 102.7005 110.8842 108.7595 112.8816 112.9651 108.5057 111.2128 108.8477 108.3288 110.6943 110.0392 107.6144 123.2312 119.6341 117.0871 116.2661 108.0082 106.9163 109.6839 109.8316 105.5759 112.5368 112.1835 109.9699 107.7403 106.8888 107.2419 122.0802 116.0784 121.8363 122.2903 119.5546 118.155 119.0658 120.2282 120.7059 118.8206 120.105 121.0744 110.0587 123.1573 126.7804 119.1954 119.9181 120.8855 114.9223 121.7533 123.3227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.3849 116.3915 -123.4937 19.8173 144.9445 -96.0909 -19.6235 -138.0065 100.7501 31.2109 -89.626 151.1407 -175.8336 -0.4014 91.757 -146.0324 -29.2934 -82.7684 39.4422 156.1812 0.4741 179.8227 175.5215 -5.1299 0.2114 -179.3204 -0.3159 -179.635 0.0606 179.5841 -58.1987 -179.3335 61.8432 58.4765 -62.6582 178.5184 -178.4651 60.4002 -58.4232 164.5091 -18.0765 45.6768 -136.9089 -75.1998 102.2146 -30.4172 89.0382 -147.3883 -151.6187 -32.1632 91.4102 84.9306 -155.6139 -32.0405 -61.6125 62.1248 175.3274 54.6639 178.4012 -68.3962 178.9278 -57.3349 55.8677 -0.3154 178.8298 -177.7911 1.3541 -178.7446 1.1274 -1.1738 178.6983 -65.3915 56.3086 175.5669 171.7419 -66.558 52.7003 56.1363 177.8364 -62.9054 178.5917 -1.2582 -0.6019 179.5482 0.2394 -179.7824 -179.6344 0.3439 179.9656 -0.3955 -0.1852 179.4537 -179.791 0.5727 0.2309 -179.4053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2028.6599198619 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= 1.89D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.50D-07 NBFU= 565 Berny optimization. local minimum Step number 13 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00297 0.00484 0.00530 0.00991 0.01174 0.01568 0.01759 0.01852 0.02226 0.02268 0.02280 0.02286 0.02306 0.02310 0.02334 0.02626 0.02660 0.03359 0.03608 0.04019 0.04026 0.04349 0.04583 0.04868 0.05178 0.05277 0.05464 0.05624 0.05677 0.05746 0.06903 0.08294 0.08847 0.08956 0.09418 0.10191 0.11190 0.11319 0.12541 0.12848 0.15315 0.15687 0.15938 0.15987 0.15995 0.16003 0.16019 0.16031 0.16151 0.16741 0.17689 0.20860 0.21347 0.22356 0.22465 0.22750 0.23390 0.24655 0.24772 0.25009 0.25102 0.27428 0.27611 0.29134 0.29173 0.30320 0.30915 0.32447 0.33070 0.34047 0.34323 0.34456 0.34509 0.34760 0.34833 0.34908 0.34924 0.35030 0.35580 0.35835 0.35859 0.36041 0.36124 0.36158 0.37997 0.38908 0.39877 0.40094 0.40796 0.43569 0.44859 0.45748 0.47993 0.48492 0.48910 0.51735 0.53136 0.55347 0.57873 0.61444 0.64624 -2.97043136e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33906 3.32895 2.68078 2.74188 2.68364 2.71653 2.57121 2.74255 2.54371 2.49636 2.50415 2.57501 2.91546 2.90249 2.87427 2.87604 2.07075 2.06689 2.05877 2.05659 2.05711 2.64838 2.64336 2.89201 2.06906 2.07115 2.06573 2.06426 2.06677 2.63290 2.62684 2.04240 2.62359 2.04397 2.62385 2.04532 2.03757 2.03991 1.90692 1.87279 2.12632 1.91170 2.24138 1.79343 1.79632 1.86088 1.91130 1.91314 1.89654 1.95797 1.92268 1.77219 1.92244 1.88370 2.05698 1.90917 1.90938 1.78567 1.91965 1.88390 1.96552 1.98075 1.92180 1.94589 1.89600 1.88840 1.92264 1.90416 1.90609 2.16120 2.07795 2.04367 2.02055 1.87281 1.86852 1.91524 1.92396 1.85488 1.95773 1.94333 1.92013 1.88397 1.87420 1.88147 2.13745 2.01791 2.12781 2.13491 2.06833 2.07993 2.07211 2.10120 2.10987 2.06888 2.10531 2.10899 1.92303 2.14179 2.21836 2.07597 2.08853 2.11867 2.00025 2.12723 2.15569 -0.06021 1.98866 -2.18337 0.41118 2.60424 -1.59543 -0.34776 -2.40637 1.74670 0.59287 -1.49946 2.68663 -3.06366 -0.00806 1.62589 -2.53540 -0.46808 -1.41220 0.70970 2.77702 0.00885 -3.13277 3.05716 -0.08446 0.00488 -3.13005 -0.00542 3.13619 0.00019 3.13499 -1.00517 -3.11155 1.07947 1.02119 -1.08518 3.10583 -3.11055 1.06626 -1.02591 2.90908 -0.26222 0.84531 -2.32598 -1.26984 1.84205 -0.59958 1.46043 -2.62440 -2.70036 -0.64035 1.55801 1.38808 -2.83509 -0.63674 -1.05318 1.09177 3.07701 0.96753 3.11249 -1.18546 -3.12101 -0.97605 1.00918 0.00516 3.13942 -3.10727 0.02699 -3.13457 0.01162 -0.02069 3.12549 -1.14466 0.96879 3.05359 3.01609 -1.15365 0.93115 0.97898 3.09243 -1.10595 3.12046 -0.01968 -0.01428 3.12877 0.00179 -3.13702 3.13877 -0.00004 3.14030 -0.00594 -0.00276 3.13419 -3.13425 0.01203 0.00456 -3.13235 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00002 0.00000 0.00004 -0.00004 0.00003 -0.00005 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00009 0.00008 0.00006 -0.00007 -0.00008 -0.00010 -0.00006 -0.00008 -0.00005 0.00002 0.00001 0.00005 -0.00006 -0.00002 -0.00019 -0.00023 -0.00027 -0.00024 -0.00027 -0.00031 0.00017 -0.00004 0.00020 -0.00000 -0.00013 0.00005 -0.00023 -0.00001 0.00023 0.00004 -0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00007 -0.00001 0.00000 0.00007 -0.00010 -0.00009 -0.00012 -0.00011 -0.00009 -0.00008 0.00003 0.00003 0.00002 0.00006 0.00006 0.00005 0.00003 0.00003 0.00002 -0.00015 -0.00013 -0.00013 -0.00016 -0.00014 -0.00014 -0.00012 -0.00010 -0.00010 0.00012 0.00007 0.00011 0.00006 -0.00005 -0.00003 -0.00004 -0.00002 -0.00025 -0.00025 -0.00024 -0.00028 -0.00027 -0.00026 -0.00025 -0.00024 -0.00023 -0.00008 -0.00006 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00002 -0.00000 3.33912 3.32902 2.68078 2.74189 2.68361 2.71655 2.57124 2.74253 2.54367 2.49632 2.50414 2.57500 2.91547 2.90249 2.87424 2.87603 2.07075 2.06690 2.05878 2.05659 2.05711 2.64837 2.64339 2.89202 2.06906 2.07116 2.06574 2.06426 2.06678 2.63292 2.62685 2.04240 2.62359 2.04395 2.62384 2.04531 2.03758 2.03991 1.90691 1.87278 2.12632 1.91169 2.24139 1.79342 1.79632 1.86089 1.91132 1.91313 1.89652 1.95800 1.92265 1.77219 1.92241 1.88369 2.05698 1.90919 1.90938 1.78567 1.91965 1.88389 1.96552 1.98078 1.92177 1.94591 1.89601 1.88844 1.92260 1.90420 1.90604 2.16122 2.07796 2.04365 2.02054 1.87283 1.86854 1.91524 1.92393 1.85487 1.95773 1.94335 1.92013 1.88396 1.87418 1.88147 2.13743 2.01789 2.12785 2.13492 2.06832 2.07994 2.07206 2.10123 2.10989 2.06887 2.10531 2.10900 1.92304 2.14180 2.21834 2.07596 2.08851 2.11871 2.00026 2.12722 2.15568 -0.06013 1.98874 -2.18331 0.41111 2.60416 -1.59552 -0.34783 -2.40646 1.74664 0.59289 -1.49945 2.68669 -3.06371 -0.00808 1.62570 -2.53563 -0.46835 -1.41244 0.70943 2.77671 0.00901 -3.13281 3.05736 -0.08446 0.00475 -3.13000 -0.00565 3.13619 0.00041 3.13504 -1.00520 -3.11156 1.07952 1.02118 -1.08518 3.10590 -3.11056 1.06627 -1.02584 2.90898 -0.26231 0.84519 -2.32609 -1.26993 1.84197 -0.59955 1.46045 -2.62438 -2.70030 -0.64029 1.55806 1.38811 -2.83507 -0.63671 -1.05333 1.09164 3.07688 0.96737 3.11235 -1.18560 -3.12113 -0.97616 1.00908 0.00528 3.13949 -3.10716 0.02706 -3.13462 0.01159 -0.02073 3.12547 -1.14491 0.96854 3.05335 3.01581 -1.15392 0.93089 0.97873 3.09218 -1.10619 3.12038 -0.01974 -0.01431 3.12876 0.00179 -3.13698 3.13875 -0.00003 3.14030 -0.00596 -0.00278 3.13415 -3.13423 0.01206 0.00454 -3.13235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000941 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.475295e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.767 1.7616 1.4186 1.4509 1.4201 1.4375 1.3606 1.4513 1.3461 1.321 1.3251 1.3626 1.5428 1.5359 1.521 1.5219 1.0958 1.0938 1.0895 1.0883 1.0886 1.4015 1.3988 1.5304 1.0949 1.096 1.0931 1.0924 1.0937 1.3933 1.3901 1.0808 1.3883 1.0816 1.3885 1.0823 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 36 109.2583 107.3031 121.8291 109.5323 128.4218 102.7558 102.9218 106.6204 109.5095 109.6149 108.6639 112.1837 110.1612 101.5388 110.1476 107.928 117.8561 109.3873 109.3992 102.3113 109.9881 107.9393 112.6158 113.4888 110.1109 111.4914 108.633 108.1974 110.1591 109.1006 109.211 123.8275 119.058 117.0938 115.7689 107.3043 107.0583 109.735 110.2346 106.277 112.1696 111.3447 110.0154 107.9435 107.3835 107.8006 122.4667 115.6176 121.9144 122.3216 118.5065 119.1714 118.7232 120.3899 120.8868 118.538 120.6254 120.8364 110.1818 122.7153 127.1029 118.9443 119.6641 121.3911 114.6059 121.8811 123.5118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -3.45 113.9417 -125.0976 23.5586 149.2118 -91.4112 -19.9253 -137.8751 100.0784 33.9689 -85.9128 153.9328 -175.5346 -0.4618 93.1565 -145.2676 -26.8188 -80.9131 40.6628 159.1116 0.5069 -179.4945 175.1624 -4.839 0.2796 -179.3388 -0.3107 179.6907 0.0106 179.6219 -57.5923 -178.2785 61.8489 58.5099 -62.1763 177.951 -178.2213 61.0924 -58.7802 166.6777 -15.024 48.4329 -133.2689 -72.7566 105.5417 -34.3535 83.6762 -150.3672 -154.7191 -36.6893 89.2673 79.5313 -162.4389 -36.4823 -60.343 62.5541 176.2996 55.4355 178.3326 -67.9219 -178.8207 -55.9236 57.8219 0.2956 179.8757 -178.0335 1.5466 -179.5974 0.6655 -1.1852 179.0777 -65.5841 55.5074 174.9577 172.8093 -66.0992 53.3511 56.0916 177.1831 -63.3665 178.7889 -1.1276 -0.8182 179.2654 0.1028 -179.7378 179.8382 -0.0024 179.9259 -0.3404 -0.158 179.5756 -179.5791 0.6891 0.2611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0443131492 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 5.325092 0.000000 4.509758 6.628269 0.000000 2.936192 6.736212 2.245425 0.000000 4.496099 8.123403 2.838098 2.822307 0.000000 5.746081 8.855218 3.094090 3.817862 1.335492 0.000000 6.029475 10.193631 4.437951 4.096923 2.169474 2.240203 0.000000 3.156727 6.048741 1.397770 1.395798 2.454820 3.272043 4.299328 0.000000 5.087112 7.613683 1.426864 2.291856 3.365921 3.566859 4.322931 2.312698 0.000000 4.133044 7.309694 2.287910 1.415814 3.671145 4.332853 4.561121 2.274722 1.517652 0.000000 3.451885 6.705035 2.399474 2.384177 1.438432 2.422824 3.568062 1.535725 3.373354 3.500430 0.000000 2.740489 4.522664 2.391454 2.429381 3.781883 4.586000 5.756926 1.526837 3.426634 3.216497 2.499214 0.000000 6.280646 7.963141 2.427112 3.653281 4.774441 4.731002 5.619439 3.573237 1.516812 2.584819 4.730189 4.324958 0.000000 6.272662 7.058320 3.034625 4.135416 5.752298 5.871484 6.895408 3.972531 2.579974 3.133968 5.353013 4.184847 1.521037 0.000000 1.732414 3.976633 3.697588 2.981104 4.554622 5.572944 6.446566 2.570568 4.558837 3.955243 3.230845 1.394121 5.508195 5.249756 0.000000 4.002318 3.978310 2.716042 3.599269 4.658720 5.163700 6.686716 2.524170 3.865682 4.038168 3.424872 1.392171 4.344489 3.913735 2.376810 0.000000 2.653285 2.688717 4.807035 4.320540 5.856583 6.810465 7.807524 3.848250 5.715478 5.151337 4.473342 2.430964 6.463106 5.931766 1.387535 2.760769 0.000000 4.497518 2.698676 4.090438 4.773514 5.936654 6.473019 8.006931 3.816773 5.172490 5.216738 4.615418 2.431651 5.492878 4.776350 2.767438 1.384175 2.406459 0.000000 4.729764 9.022345 3.758038 3.058614 1.336597 2.187069 1.310831 3.276612 3.859213 3.837788 2.497455 4.651003 5.315826 6.394273 5.211118 5.706527 6.570542 6.972645 0.000000 3.949953 1.727708 4.948940 5.048699 6.434502 7.185579 8.487808 4.321054 5.956422 5.671612 5.032814 2.794992 6.441771 5.713649 2.388072 2.382400 1.383105 1.383375 7.331056 0.000000 6.483835 10.035453 4.035942 4.402678 2.063332 1.308295 1.348911 4.218642 4.103957 4.767501 3.448578 5.650556 5.238657 6.551727 6.558990 6.337667 7.863538 7.674885 2.075184 8.341451 0.000000 5.636129 8.564483 2.063046 2.749139 3.015476 2.988864 3.498002 2.863109 1.097192 2.151790 3.488505 4.215259 2.130614 3.492648 5.319982 4.739846 6.561910 6.094270 3.323920 6.876293 3.247198 0.000000 4.187751 6.799072 2.816254 2.076107 4.631432 5.310349 5.649835 2.792712 2.189988 1.095422 4.217768 3.234358 2.728391 2.722749 3.831617 3.896763 4.829440 4.883794 4.870570 5.269380 5.832494 3.055661 0.000000 4.658545 8.281309 3.212866 2.045486 4.018699 4.671019 4.383772 3.170984 2.186531 1.089606 4.151684 4.214417 3.131722 3.858363 4.807575 5.116294 6.030381 6.282664 3.824689 6.661337 4.813504 2.380256 1.773379 0.000000 2.786539 6.584171 3.342124 2.675965 2.065787 3.241153 3.935745 2.174110 4.224348 4.013845 1.089120 2.748594 5.626147 6.145267 2.983868 3.863625 4.191223 4.863056 2.710668 4.984700 4.095674 4.367718 4.651959 4.572712 0.000000 4.115785 6.507516 2.677634 3.324807 2.059129 2.544023 4.196921 2.165712 3.905452 4.310150 1.088936 2.722679 5.074297 5.617498 3.559769 3.252875 4.593825 4.355185 3.310560 4.913726 3.768438 4.048271 4.943424 5.062720 1.757767 0.000000 6.973738 8.370629 2.676207 4.366943 4.897929 4.563632 5.722154 4.020400 2.126025 3.489619 4.952598 4.797054 1.092852 2.151206 6.096317 4.625090 7.024039 5.776621 5.572515 6.872862 5.096207 2.412342 3.756931 4.033817 5.953412 5.103238 0.000000 6.889544 8.879177 3.340022 4.143113 5.329569 5.271667 5.793309 4.362415 2.112359 2.869656 5.480072 5.219083 1.093617 2.153652 6.306436 5.363443 7.301415 6.494465 5.639609 7.368881 5.536912 2.386119 3.015000 3.043414 6.330725 5.940212 1.741311 0.000000 5.953060 6.933339 3.511398 4.003179 6.082216 6.402841 7.172851 4.136900 2.921820 2.922189 5.624403 4.240378 2.184994 1.090494 5.074198 4.169655 5.716143 4.923253 6.576337 5.635819 7.025012 3.883528 2.187814 3.548008 6.274760 6.038178 3.073659 2.500848 0.000000 5.882601 6.128096 2.757105 4.094224 5.591146 5.743759 7.031097 3.617314 2.850707 3.426852 4.967306 3.527024 2.180528 1.090320 4.632517 2.986790 5.185137 3.769979 6.410281 4.808179 6.609626 3.843161 3.023229 4.347154 5.739924 5.075993 2.558386 3.075818 1.761407 0.000000 7.337879 7.676800 3.985561 5.214442 6.697469 6.679380 7.749584 5.021002 3.501406 4.155327 6.353436 5.186702 2.153257 1.090748 6.253580 4.742468 6.830858 5.464868 7.351462 6.469758 7.319971 4.277445 3.726003 4.773979 7.186229 6.539382 2.438526 2.505373 1.752147 1.756001 0.000000 4.878361 4.818540 2.341251 3.878766 4.592070 4.822061 6.539518 2.707947 3.511331 4.080929 3.570500 2.142194 3.771351 3.436154 3.362876 1.080340 3.840900 2.119974 5.726179 3.353052 6.004243 4.331525 4.041459 5.156941 4.261120 3.267320 3.839602 4.849693 3.961234 2.471230 4.157971 0.000000 2.764377 2.837540 5.778716 5.001814 6.581416 7.627873 8.448445 4.715143 6.612966 5.887783 5.230047 3.406138 7.408106 6.865157 2.145781 3.841833 1.081084 3.387891 7.169037 2.146804 8.624702 7.431816 5.536262 6.668572 4.763829 5.415443 8.026256 8.189073 6.544334 6.171555 7.765357 4.921966 0.000000 5.578395 2.860752 4.689818 5.684714 6.703461 7.080233 8.769751 4.665529 5.757582 5.985823 5.441524 3.404472 5.845384 5.006032 3.848400 2.141418 3.390237 1.081037 7.811907 2.150849 8.311392 6.680255 5.617620 7.067571 5.787125 5.048021 5.993658 6.868356 5.270226 3.935848 5.509207 2.436243 4.287244 0.000000 4.155109 8.898869 4.232320 2.925545 2.127917 3.213939 2.139148 3.461249 4.276101 3.854543 2.828158 4.681854 5.773206 6.717889 4.968188 5.901116 6.317621 7.081877 1.078922 7.245969 3.133428 3.903477 4.797056 3.734129 2.671840 3.788175 6.198134 6.051330 6.731040 6.744236 7.728944 6.101252 6.780385 8.009403 0.000000 7.550045 10.913787 4.764658 5.371099 3.103360 2.088632 2.140951 5.150147 4.740185 5.573240 4.435404 6.569252 5.664564 7.056211 7.553663 7.132854 8.836708 8.472398 3.117026 9.231880 1.079200 3.791294 6.626138 5.571984 5.130873 4.619542 5.356912 5.879302 7.618448 7.169583 7.711220 6.678726 9.633327 9.026245 4.146431 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4454774 0.1658135 0.1428829 0 0 0 0 0 0 0 0 0 0 0 0 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 5.382349 0.000000 4.593493 6.673293 0.000000 3.036050 6.790642 2.276327 0.000000 4.535071 8.219245 2.858266 2.851543 0.000000 5.810560 8.964822 3.142181 3.885231 1.360626 0.000000 6.109196 10.303077 4.456285 4.128040 2.190587 2.258510 0.000000 3.212228 6.098063 1.418608 1.420122 2.475294 3.324929 4.332721 0.000000 5.201099 7.686398 1.450938 2.304848 3.351249 3.586238 4.278622 2.339967 0.000000 4.271649 7.336509 2.302509 1.437524 3.707979 4.404915 4.593010 2.301649 1.520999 0.000000 3.463567 6.792862 2.419610 2.408164 1.451294 2.457720 3.602216 1.542797 3.380431 3.532429 0.000000 2.782957 4.563109 2.415457 2.454178 3.817685 4.647339 5.806083 1.535934 3.474166 3.237733 2.524433 0.000000 6.450838 8.088739 2.437769 3.693975 4.739378 4.699222 5.526561 3.618166 1.521936 2.606334 4.739788 4.413283 0.000000 6.500733 7.193590 3.019463 4.205093 5.742295 5.850289 6.841107 4.026983 2.585254 3.162750 5.382460 4.288703 1.530388 0.000000 1.766956 4.013369 3.737106 3.031308 4.593292 5.633078 6.512250 2.592260 4.629327 4.016241 3.250165 1.401460 5.632476 5.413205 0.000000 4.050500 4.015603 2.714596 3.605471 4.709987 5.237282 6.737327 2.530366 3.885990 4.010775 3.476767 1.398805 4.396948 3.948356 2.388817 0.000000 2.681820 2.719924 4.843150 4.364815 5.910274 6.881855 7.884999 3.873379 5.783361 5.195432 4.512268 2.443317 6.590676 6.096690 1.393270 2.776000 0.000000 4.545657 2.729871 4.094737 4.787569 5.999383 6.553541 8.071396 3.831108 5.199990 5.193206 4.677267 2.442990 5.558622 4.827977 2.781397 1.390065 2.421478 0.000000 4.789953 9.123414 3.764139 3.067098 1.346071 2.210859 1.325137 3.291576 3.807015 3.851210 2.519168 4.685615 5.242070 6.362296 5.262008 5.747510 6.635744 7.029412 0.000000 3.984605 1.761602 4.964385 5.072167 6.492169 7.259748 8.558191 4.336527 6.000192 5.673632 5.083043 2.801555 6.538707 5.826059 2.393304 2.388371 1.388344 1.388480 7.392105 0.000000 6.567264 10.152027 4.078229 4.466114 2.095258 1.321016 1.362639 4.273204 4.101232 4.833774 3.491906 5.715934 5.171521 6.505909 6.631847 6.407713 7.946702 7.754504 2.102464 8.421405 0.000000 5.668753 8.606335 2.069978 2.704635 2.924768 2.958202 3.384271 2.835394 1.095793 2.149589 3.424359 4.213883 2.150562 3.510674 5.328645 4.739847 6.576682 6.102429 3.186189 6.884392 3.196972 0.000000 4.328319 6.762491 2.775835 2.082707 4.641978 5.349582 5.678218 2.772355 2.188425 1.093753 4.211731 3.199427 2.772746 2.768533 3.859815 3.788361 4.833313 4.779547 4.879069 5.209138 5.879370 3.064715 0.000000 4.782483 8.288727 3.245114 2.053813 4.081376 4.778054 4.449751 3.202731 2.195737 1.089456 4.197071 4.229278 3.143882 3.873896 4.854151 5.087532 6.057393 6.250418 3.861948 6.648143 4.920585 2.404914 1.789593 0.000000 2.765264 6.691417 3.358942 2.683037 2.073627 3.269949 3.969866 2.172992 4.222971 4.036263 1.088298 2.772622 5.639119 6.193324 3.001212 3.923981 4.238612 4.940932 2.733438 5.051206 4.135359 4.285227 4.646891 4.599810 0.000000 4.108011 6.597705 2.679229 3.342652 2.068330 2.562466 4.229515 2.159708 3.905301 4.328051 1.088574 2.737983 5.069614 5.620325 3.563221 3.311402 4.623184 4.425107 3.335341 4.964485 3.801636 3.989540 4.912854 5.097945 1.774550 0.000000 7.103547 8.512193 2.673154 4.384418 4.812265 4.468831 5.568624 4.041420 2.122829 3.500894 4.924414 4.874219 1.094900 2.161598 6.199088 4.694349 7.141697 5.865036 5.447501 6.978697 4.960253 2.416889 3.787369 4.043219 5.928656 5.063747 0.000000 7.062289 8.995073 3.360428 4.178016 5.296537 5.248020 5.691444 4.407000 2.120412 2.893200 5.490147 5.300609 1.096006 2.168770 6.427195 5.406558 7.423488 6.549385 5.558344 7.456652 5.471266 2.425969 3.084219 3.055742 6.338454 5.938403 1.752918 0.000000 6.210453 7.037074 3.494620 4.079816 6.097194 6.411575 7.153599 4.193110 2.922304 2.948325 5.668663 4.333096 2.190799 1.093140 5.243654 4.167339 5.877337 4.932442 6.574093 5.722303 7.014862 3.901322 2.242935 3.556674 6.339773 6.053308 3.083051 2.512426 0.000000 6.091853 6.280501 2.706047 4.148012 5.561624 5.697687 6.966803 3.649442 2.835576 3.434647 4.977474 3.624641 2.179974 1.092359 4.790086 3.022709 5.354188 3.834620 6.367730 4.934421 6.545950 3.827783 3.026127 4.346209 5.776447 5.058036 2.554808 3.083059 1.767472 0.000000 7.574351 7.834798 3.971924 5.285486 6.673784 6.635103 7.671141 5.075017 3.510959 4.189583 6.376219 5.295566 2.164257 1.093688 6.425672 4.788548 7.011990 5.532271 7.304036 6.601474 7.245389 4.304739 3.786398 4.796129 7.229783 6.533761 2.454973 2.526226 1.762240 1.766311 0.000000 4.916638 4.866193 2.299021 3.851186 4.625960 4.883175 6.561005 2.689495 3.485360 4.004359 3.611207 2.137246 3.760336 3.372972 3.368346 1.080791 3.856787 2.136579 5.739138 3.367213 6.053123 4.308654 3.878057 5.086886 4.309420 3.328594 3.866027 4.832686 3.856616 2.390571 4.111579 0.000000 2.783943 2.862609 5.820419 5.055036 6.635334 7.697682 8.533682 4.743813 6.689099 5.948874 5.265393 3.419774 7.548886 7.053253 2.153095 3.857613 1.081620 3.402739 7.241424 2.153866 8.710654 7.449234 5.570200 6.711435 4.806673 5.438227 8.151518 8.327279 6.738441 6.360172 7.972899 4.938400 0.000000 5.627684 2.878644 4.692075 5.695400 6.776613 7.171809 8.838594 4.683640 5.778303 5.947132 5.515751 3.420397 5.894790 5.016362 3.863716 2.153276 3.403044 1.082335 7.874170 2.154058 8.398405 6.696037 5.489089 7.020317 5.878323 5.137765 6.081933 6.905646 5.224614 3.959842 5.535146 2.468264 4.298614 0.000000 4.213138 8.992853 4.216487 2.895577 2.131512 3.236676 2.154632 3.453322 4.196363 3.831027 2.841331 4.699014 5.686551 6.682272 5.011403 5.923013 6.377603 7.123693 1.078236 7.297844 3.160289 3.737200 4.781728 3.720429 2.694797 3.811490 6.067531 5.950987 6.723561 6.703999 7.681947 6.090528 6.853517 8.054059 0.000000 7.635219 11.029696 4.815029 5.440870 3.136383 2.101583 2.155522 5.210191 4.751201 5.648180 4.480286 6.638394 5.597341 6.999900 7.627913 7.206864 8.920051 8.554044 3.144510 9.312370 1.079473 3.780391 6.681457 5.692409 5.170717 4.654290 5.218819 5.815497 7.598688 7.094214 7.620127 6.735324 9.718363 9.116411 4.174031 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4396039 0.1630409 0.1391956 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2008.4673844584 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 -0.0439409029 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 2007.8713252320 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 -0.0439408814 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 2009.7474773667 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 -0.0442717676 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 2009.6963497349 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 -0.0442509855 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 2010.0188732007 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 -0.0442202184 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 2010.3674723652 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 -0.0442475375 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 2010.2732980146 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 -0.0442477051 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 2010.2272244815 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 -0.0442513689 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 2010.2212518126 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 -0.0442530277 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 2010.2300829783 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 -0.0442544739 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 2010.2523809904 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 -0.0442548960 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 2010.2622932502 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 -0.0442546108 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= 2.15D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.07D-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 -1777.44844547943 -1777.64583420769 -0.197388728257 -1777.91175085978 -0.265916652088 -1777.92724681800 -0.015495958226 -1777.93805005575 -0.010803237743 -1777.93845063153 -0.000400575782 -1777.93849610269 -0.000045471161 -1777.93849903592 -0.000002933234 -1777.93849933453 -0.000000298602 -1777.93849936508 -0.000000030549 -1777.93849936813 -0.000000003054 -1777.93849936849 -0.000000000357 -1777.93849936849 -0.000000000005 -1777.93849936842 0.000000000068 -1777.93849936849 -0.000000000061 -1777.93849937 15 1.772896236874e+03 -8.242647637253e+03 2.663202293095e+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. 8.26197493e-01 1.02607040e+00 4.48687660e-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 0.005975701 -0.009561407 0.011389925 0.008086559 0.013168486 -0.000098422 -0.003794055 0.004342219 -0.014164904 0.004018071 -0.008433205 0.011987177 0.008981707 0.006465142 0.006343799 -0.003668619 0.005696541 -0.016509424 -0.006446563 -0.012719925 0.004681558 0.012007979 0.003522066 -0.005265977 -0.010666631 -0.003942336 0.003341293 -0.010917904 0.002782680 0.006994608 0.008781302 0.001473770 -0.001945035 -0.000494386 0.000668255 -0.000741204 -0.003219794 -0.000414711 -0.001214301 0.000235931 0.004538127 0.000219096 -0.001077935 0.004368163 -0.004215600 -0.003443777 0.000535941 -0.004378592 0.003555393 0.001385371 0.003326990 -0.001904792 0.002453728 -0.003761367 0.008131486 0.001369111 0.014347470 -0.004039399 -0.006570868 0.000183352 -0.011126386 -0.010402860 -0.009587605 0.002344793 -0.000658856 -0.000266889 0.001652929 0.000255013 -0.001382371 0.000637034 -0.001241104 0.000059666 -0.001066516 0.000275092 0.001572406 -0.001806157 0.001272559 -0.000271526 0.000842457 -0.000648706 -0.001743724 -0.001261210 -0.000756303 0.001360219 0.000468915 -0.000085344 0.001763831 0.001852279 -0.000532730 -0.001002873 -0.001897495 0.000974124 -0.000842597 -0.001109984 -0.001715564 0.000544668 0.000409064 0.000061765 0.000473257 0.000284989 0.001139470 -0.000460822 0.000006314 0.001135088 -0.000450092 -0.000331301 -0.000198793 -0.000285991 0.016509424 0.005367709 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94296120997 -1777.94296296665 -0.000001756689 -1777.94296297594 -0.000000009283 -1777.94296298520 -0.000000009260 -1777.94296298552 -0.000000000319 -1777.94296298557 -0.000000000050 -1777.94296298572 -0.000000000158 -1777.94296299 7 1.772221658659e+03 -8.205383099004e+03 2.645004938832e+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) PT118754.400S Thu Jul 22 15:43:27 2021 7.66433585e-01 1.10252733e+00 4.77091852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.942963 9.591E-9 9.355E-6 10.8312944,-13.4873257,2.6560313,-7.8853927,-1.7332193,-3.2543542 C01 [X(C14H15Cl2N3O2)] -0.6193145 1.2456489 0.3088882 0.000006162 -0.000009357 0.000006474 0.000002879 0.000021692 -0.000004466 0.000001807 0.000003894 -0.000001515 0.000017344 -0.000009757 -0.000010548 0.000012281 0.000003363 0.000019846 -0.000007937 -0.000019656 -0.000007871 0.000024085 -0.000020300 -0.000006670 -0.000023432 0.000000889 0.000013746 0.000002246 0.000009753 0.000011538 -0.000010435 -0.000008121 -0.000014194 -0.000014326 -0.000011644 -0.000006579 0.000004837 -0.000015263 0.000004623 0.000010110 -0.000012179 -0.000004808 -0.000000603 -0.000009551 -0.000000995 -0.000014133 0.000007459 -0.000014136 -0.000006170 0.000007794 -0.000011340 0.000014441 0.000015124 0.000011946 -0.000003464 0.000006392 -0.000008062 -0.000003391 0.000022098 -0.000001541 -0.000011012 -0.000007745 -0.000003341 -0.000001655 0.000026206 0.000008171 0.000000943 -0.000006685 0.000000096 -0.000002630 0.000004138 0.000004222 0.000004551 0.000003957 0.000009677 0.000009213 0.000007670 0.000001825 0.000014319 -0.000000207 0.000000912 -0.000003985 -0.000004650 0.000001425 -0.000005010 -0.000003863 0.000002736 -0.000002359 0.000000200 0.000004269 0.000000421 -0.000000611 -0.000000501 -0.000006499 -0.000000890 -0.000000620 -0.000004407 0.000000053 -0.000002602 -0.000004473 0.000005187 -0.000004143 -0.000007098 0.000000745 -0.000002938 0.000003704 -0.000001736 0.000004475 0.000003675 -0.000004396 0.000000887 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 CONF99 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 CONF99 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/CONF99/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 1.767 1.7616 1.4186 1.4509 1.4201 1.4375 1.3606 1.4513 1.3461 1.321 1.3251 1.3626 1.5428 1.5359 1.521 1.5219 1.0958 1.0938 1.0895 1.0883 1.0886 1.4015 1.3988 1.5304 1.0949 1.096 1.0931 1.0924 1.0937 1.3933 1.3901 1.0808 1.3883 1.0816 1.3885 1.0823 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 36 109.2583 107.3031 121.8291 109.5323 128.4218 102.7558 102.9218 106.6204 109.5095 109.6149 108.6639 112.1837 110.1612 101.5388 110.1476 107.928 117.8561 109.3873 109.3992 102.3113 109.9881 107.9393 112.6158 113.4888 110.1109 111.4914 108.633 108.1974 110.1591 109.1006 109.211 123.8275 119.058 117.0938 115.7689 107.3043 107.0583 109.735 110.2346 106.277 112.1696 111.3447 110.0154 107.9435 107.3835 107.8006 122.4667 115.6176 121.9144 122.3216 118.5065 119.1714 118.7232 120.3899 120.8868 118.538 120.6254 120.8364 110.1818 122.7153 127.1029 118.9443 119.6641 121.3911 114.6059 121.8811 123.5118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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-178.2213 61.0924 -58.7802 166.6777 -15.024 48.4329 -133.2689 -72.7566 105.5417 -34.3535 83.6762 -150.3672 -154.7191 -36.6893 89.2673 79.5313 -162.4389 -36.4823 -60.343 62.5541 176.2996 55.4355 178.3326 -67.9219 -178.8207 -55.9236 57.8219 0.2956 179.8757 -178.0335 1.5466 -179.5974 0.6655 -1.1852 179.0777 -65.5841 55.5074 174.9577 172.8093 -66.0992 53.3511 56.0916 177.1831 -63.3665 178.7889 -1.1276 -0.8182 179.2654 0.1028 -179.7378 179.8382 -0.0024 179.9259 -0.3404 -0.158 179.5756 -179.5791 0.6891 0.2611 -179.4706 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00295 0.00362 0.00413 0.00464 0.00559 0.00833 0.01017 0.01393 0.01728 0.01787 0.02110 0.02330 0.02468 0.02529 0.02735 0.03020 0.03535 0.03614 0.03617 0.03799 0.03903 0.04223 0.04389 0.04541 0.04630 0.04993 0.05088 0.05232 0.05826 0.06065 0.07167 0.07323 0.07894 0.08327 0.09003 0.09210 0.09963 0.10224 0.10472 0.10844 0.11268 0.11643 0.11746 0.11825 0.12013 0.12309 0.14281 0.14755 0.15355 0.15450 0.15494 0.15840 0.17404 0.18299 0.19199 0.20042 0.20314 0.21367 0.21893 0.23113 0.23275 0.23659 0.24259 0.25125 0.25322 0.25505 0.26249 0.28179 0.28272 0.29143 0.30225 0.30946 0.32425 0.32554 0.33070 0.33216 0.33424 0.33530 0.33990 0.34223 0.34565 0.34654 0.35079 0.35223 0.36128 0.36282 0.36339 0.36548 0.36888 0.37233 0.37741 0.38176 0.40395 0.42679 0.44336 0.45209 0.46433 0.49773 0.50194 0.52080 0.55657 Angle between quadratic step and forces= 72.92 degrees. 1 2 0.00045350 0.00000011 0.00000009 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 3.33906 3.32895 2.68078 2.74188 2.68364 2.71653 2.57121 2.74255 2.54371 2.49636 2.50415 2.57501 2.91546 2.90249 2.87427 2.87604 2.07075 2.06689 2.05877 2.05659 2.05711 2.64838 2.64336 2.89201 2.06906 2.07115 2.06573 2.06426 2.06677 2.63290 2.62684 2.04240 2.62359 2.04397 2.62385 2.04532 2.03757 2.03991 1.90692 1.87279 2.12632 1.91170 2.24138 1.79343 1.79632 1.86088 1.91130 1.91314 1.89654 1.95797 1.92268 1.77219 1.92244 1.88370 2.05698 1.90917 1.90938 1.78567 1.91965 1.88390 1.96552 1.98075 1.92180 1.94589 1.89600 1.88840 1.92264 1.90416 1.90609 2.16120 2.07795 2.04367 2.02055 1.87281 1.86852 1.91524 1.92396 1.85488 1.95773 1.94333 1.92013 1.88397 1.87420 1.88147 2.13745 2.01791 2.12781 2.13491 2.06833 2.07993 2.07211 2.10120 2.10987 2.06888 2.10531 2.10899 1.92303 2.14179 2.21836 2.07597 2.08853 2.11867 2.00025 2.12723 2.15569 -0.06021 1.98866 -2.18337 0.41118 2.60424 -1.59543 -0.34776 -2.40637 1.74670 0.59287 -1.49946 2.68663 -3.06366 -0.00806 1.62589 -2.53540 -0.46808 -1.41220 0.70970 2.77702 0.00885 -3.13277 3.05716 -0.08446 0.00488 -3.13005 -0.00542 3.13619 0.00019 3.13499 -1.00517 -3.11155 1.07947 1.02119 -1.08518 3.10583 -3.11055 1.06626 -1.02591 2.90908 -0.26222 0.84531 -2.32598 -1.26984 1.84205 -0.59958 1.46043 -2.62440 -2.70036 -0.64035 1.55801 1.38808 -2.83509 -0.63674 -1.05318 1.09177 3.07701 0.96753 3.11249 -1.18546 -3.12101 -0.97605 1.00918 0.00516 3.13942 -3.10727 0.02699 -3.13457 0.01162 -0.02069 3.12549 -1.14466 0.96879 3.05359 3.01609 -1.15365 0.93115 0.97898 3.09243 -1.10595 3.12046 -0.01968 -0.01428 3.12877 0.00179 -3.13702 3.13877 -0.00004 3.14030 -0.00594 -0.00276 3.13419 -3.13425 0.01203 0.00456 -3.13235 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 -0.00001 0.00003 -0.00006 0.00005 0.00004 -0.00005 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00005 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00008 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00009 -0.00002 -0.00006 0.00005 -0.00006 -0.00001 -0.00004 -0.00003 0.00005 0.00001 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00013 -0.00006 0.00005 -0.00001 0.00009 -0.00011 0.00010 -0.00012 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00031 0.00028 0.00025 -0.00010 -0.00007 -0.00009 -0.00038 -0.00046 -0.00037 0.00031 0.00035 0.00043 -0.00018 0.00002 -0.00057 -0.00069 -0.00079 -0.00080 -0.00092 -0.00102 0.00009 -0.00004 0.00030 0.00017 -0.00012 0.00002 -0.00015 -0.00001 0.00017 0.00003 -0.00001 0.00005 0.00020 0.00001 0.00007 0.00023 -0.00000 0.00006 0.00021 -0.00024 -0.00020 -0.00027 -0.00022 -0.00018 -0.00014 -0.00012 -0.00016 -0.00014 -0.00009 -0.00013 -0.00011 -0.00016 -0.00019 -0.00018 -0.00029 -0.00028 -0.00028 -0.00031 -0.00029 -0.00029 -0.00025 -0.00023 -0.00023 0.00024 0.00017 0.00020 0.00013 -0.00010 -0.00007 -0.00006 -0.00003 -0.00034 -0.00035 -0.00033 -0.00036 -0.00036 -0.00034 -0.00032 -0.00033 -0.00031 -0.00016 -0.00012 -0.00009 -0.00005 -0.00004 0.00002 -0.00007 -0.00001 -0.00002 -0.00002 -0.00005 -0.00006 0.00008 0.00008 0.00002 0.00002 0.00009 0.00009 -0.00001 0.00003 -0.00006 0.00005 0.00004 -0.00005 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00005 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00008 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00009 -0.00002 -0.00006 0.00005 -0.00006 -0.00001 -0.00004 -0.00003 0.00005 0.00001 0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00013 -0.00006 0.00005 -0.00001 0.00009 -0.00011 0.00010 -0.00012 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00004 -0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00031 0.00028 0.00025 -0.00010 -0.00007 -0.00009 -0.00038 -0.00046 -0.00037 0.00031 0.00035 0.00043 -0.00018 0.00002 -0.00057 -0.00069 -0.00079 -0.00080 -0.00092 -0.00102 0.00009 -0.00004 0.00030 0.00017 -0.00012 0.00002 -0.00015 -0.00001 0.00017 0.00003 -0.00001 0.00005 0.00020 0.00001 0.00007 0.00023 -0.00000 0.00006 0.00021 -0.00024 -0.00020 -0.00027 -0.00022 -0.00018 -0.00014 -0.00012 -0.00016 -0.00014 -0.00009 -0.00013 -0.00011 -0.00016 -0.00019 -0.00018 -0.00029 -0.00028 -0.00028 -0.00031 -0.00029 -0.00029 -0.00025 -0.00023 -0.00023 0.00024 0.00017 0.00020 0.00013 -0.00010 -0.00007 -0.00006 -0.00003 -0.00034 -0.00035 -0.00033 -0.00036 -0.00036 -0.00034 -0.00032 -0.00033 -0.00031 -0.00016 -0.00012 -0.00009 -0.00005 -0.00004 0.00002 -0.00007 -0.00001 -0.00002 -0.00002 -0.00005 -0.00006 0.00008 0.00008 0.00002 0.00002 3.33915 3.32904 2.68077 2.74190 2.68358 2.71657 2.57125 2.74250 2.54367 2.49632 2.50416 2.57502 2.91547 2.90254 2.87424 2.87602 2.07076 2.06692 2.05877 2.05661 2.05712 2.64836 2.64341 2.89203 2.06906 2.07116 2.06575 2.06427 2.06679 2.63294 2.62685 2.04241 2.62360 2.04396 2.62386 2.04532 2.03758 2.03992 1.90690 1.87271 2.12633 1.91169 2.24140 1.79342 1.79631 1.86089 1.91139 1.91312 1.89648 1.95803 1.92261 1.77217 1.92240 1.88367 2.05703 1.90918 1.90939 1.78562 1.91966 1.88389 1.96550 1.98088 1.92174 1.94594 1.89599 1.88849 1.92252 1.90427 1.90597 2.16124 2.07794 2.04365 2.02053 1.87282 1.86857 1.91526 1.92393 1.85486 1.95772 1.94335 1.92015 1.88395 1.87418 1.88147 2.13742 2.01789 2.12785 2.13491 2.06833 2.07993 2.07207 2.10121 2.10990 2.06888 2.10530 2.10900 1.92305 2.14182 2.21832 2.07597 2.08851 2.11869 2.00027 2.12722 2.15567 -0.05991 1.98894 -2.18312 0.41107 2.60417 -1.59552 -0.34814 -2.40683 1.74633 0.59318 -1.49911 2.68706 -3.06383 -0.00804 1.62532 -2.53609 -0.46887 -1.41300 0.70878 2.77600 0.00894 -3.13281 3.05746 -0.08429 0.00476 -3.13003 -0.00558 3.13618 0.00036 3.13503 -1.00519 -3.11150 1.07967 1.02120 -1.08511 3.10606 -3.11055 1.06632 -1.02570 2.90884 -0.26241 0.84504 -2.32620 -1.27003 1.84191 -0.59971 1.46027 -2.62455 -2.70045 -0.64048 1.55790 1.38792 -2.83529 -0.63691 -1.05348 1.09150 3.07673 0.96722 3.11220 -1.18575 -3.12126 -0.97628 1.00895 0.00540 3.13960 -3.10707 0.02712 -3.13467 0.01155 -0.02075 3.12547 -1.14500 0.96843 3.05326 3.01574 -1.15401 0.93081 0.97866 3.09210 -1.10626 3.12030 -0.01980 -0.01437 3.12872 0.00175 -3.13699 3.13869 -0.00005 3.14028 -0.00596 -0.00281 3.13413 -3.13417 0.01211 0.00458 -3.13233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002292 0.000453 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.647772e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2010.2622932502 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 -0.0442546108 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.382349 0.000000 4.593493 6.673293 0.000000 3.036050 6.790642 2.276327 0.000000 4.535071 8.219245 2.858266 2.851543 0.000000 5.810560 8.964822 3.142181 3.885231 1.360626 0.000000 6.109196 10.303077 4.456285 4.128040 2.190587 2.258510 0.000000 3.212228 6.098063 1.418608 1.420122 2.475294 3.324929 4.332721 0.000000 5.201099 7.686398 1.450938 2.304848 3.351249 3.586238 4.278622 2.339967 0.000000 4.271649 7.336509 2.302509 1.437524 3.707979 4.404915 4.593010 2.301649 1.520999 0.000000 3.463567 6.792862 2.419610 2.408164 1.451294 2.457720 3.602216 1.542797 3.380431 3.532429 0.000000 2.782957 4.563109 2.415457 2.454178 3.817685 4.647339 5.806083 1.535934 3.474166 3.237733 2.524433 0.000000 6.450838 8.088739 2.437769 3.693975 4.739378 4.699222 5.526561 3.618166 1.521936 2.606334 4.739788 4.413283 0.000000 6.500733 7.193590 3.019463 4.205093 5.742295 5.850289 6.841107 4.026983 2.585254 3.162750 5.382460 4.288703 1.530388 0.000000 1.766956 4.013369 3.737106 3.031308 4.593292 5.633078 6.512250 2.592260 4.629327 4.016241 3.250165 1.401460 5.632476 5.413205 0.000000 4.050500 4.015603 2.714596 3.605471 4.709987 5.237282 6.737327 2.530366 3.885990 4.010775 3.476767 1.398805 4.396948 3.948356 2.388817 0.000000 2.681820 2.719924 4.843150 4.364815 5.910274 6.881855 7.884999 3.873379 5.783361 5.195432 4.512268 2.443317 6.590676 6.096690 1.393270 2.776000 0.000000 4.545657 2.729871 4.094737 4.787569 5.999383 6.553541 8.071396 3.831108 5.199990 5.193206 4.677267 2.442990 5.558622 4.827977 2.781397 1.390065 2.421478 0.000000 4.789953 9.123414 3.764139 3.067098 1.346071 2.210859 1.325137 3.291576 3.807015 3.851210 2.519168 4.685615 5.242070 6.362296 5.262008 5.747510 6.635744 7.029412 0.000000 3.984605 1.761602 4.964385 5.072167 6.492169 7.259748 8.558191 4.336527 6.000192 5.673632 5.083043 2.801555 6.538707 5.826059 2.393304 2.388371 1.388344 1.388480 7.392105 0.000000 6.567264 10.152027 4.078229 4.466114 2.095258 1.321016 1.362639 4.273204 4.101232 4.833774 3.491906 5.715934 5.171521 6.505909 6.631847 6.407713 7.946702 7.754504 2.102464 8.421405 0.000000 5.668753 8.606335 2.069978 2.704635 2.924768 2.958202 3.384271 2.835394 1.095793 2.149589 3.424359 4.213883 2.150562 3.510674 5.328645 4.739847 6.576682 6.102429 3.186189 6.884392 3.196972 0.000000 4.328319 6.762491 2.775835 2.082707 4.641978 5.349582 5.678218 2.772355 2.188425 1.093753 4.211731 3.199427 2.772746 2.768533 3.859815 3.788361 4.833313 4.779547 4.879069 5.209138 5.879370 3.064715 0.000000 4.782483 8.288727 3.245114 2.053813 4.081376 4.778054 4.449751 3.202731 2.195737 1.089456 4.197071 4.229278 3.143882 3.873896 4.854151 5.087532 6.057393 6.250418 3.861948 6.648143 4.920585 2.404914 1.789593 0.000000 2.765264 6.691417 3.358942 2.683037 2.073627 3.269949 3.969866 2.172992 4.222971 4.036263 1.088298 2.772622 5.639119 6.193324 3.001212 3.923981 4.238612 4.940932 2.733438 5.051206 4.135359 4.285227 4.646891 4.599810 0.000000 4.108011 6.597705 2.679229 3.342652 2.068330 2.562466 4.229515 2.159708 3.905301 4.328051 1.088574 2.737983 5.069614 5.620325 3.563221 3.311402 4.623184 4.425107 3.335341 4.964485 3.801636 3.989540 4.912854 5.097945 1.774550 0.000000 7.103547 8.512193 2.673154 4.384418 4.812265 4.468831 5.568624 4.041420 2.122829 3.500894 4.924414 4.874219 1.094900 2.161598 6.199088 4.694349 7.141697 5.865036 5.447501 6.978697 4.960253 2.416889 3.787369 4.043219 5.928656 5.063747 0.000000 7.062289 8.995073 3.360428 4.178016 5.296537 5.248020 5.691444 4.407000 2.120412 2.893200 5.490147 5.300609 1.096006 2.168770 6.427195 5.406558 7.423488 6.549385 5.558344 7.456652 5.471266 2.425969 3.084219 3.055742 6.338454 5.938403 1.752918 0.000000 6.210453 7.037074 3.494620 4.079816 6.097194 6.411575 7.153599 4.193110 2.922304 2.948325 5.668663 4.333096 2.190799 1.093140 5.243654 4.167339 5.877337 4.932442 6.574093 5.722303 7.014862 3.901322 2.242935 3.556674 6.339773 6.053308 3.083051 2.512426 0.000000 6.091853 6.280501 2.706047 4.148012 5.561624 5.697687 6.966803 3.649442 2.835576 3.434647 4.977474 3.624641 2.179974 1.092359 4.790086 3.022709 5.354188 3.834620 6.367730 4.934421 6.545950 3.827783 3.026127 4.346209 5.776447 5.058036 2.554808 3.083059 1.767472 0.000000 7.574351 7.834798 3.971924 5.285486 6.673784 6.635103 7.671141 5.075017 3.510959 4.189583 6.376219 5.295566 2.164257 1.093688 6.425672 4.788548 7.011990 5.532271 7.304036 6.601474 7.245389 4.304739 3.786398 4.796129 7.229783 6.533761 2.454973 2.526226 1.762240 1.766311 0.000000 4.916638 4.866193 2.299021 3.851186 4.625960 4.883175 6.561005 2.689495 3.485360 4.004359 3.611207 2.137246 3.760336 3.372972 3.368346 1.080791 3.856787 2.136579 5.739138 3.367213 6.053123 4.308654 3.878057 5.086886 4.309420 3.328594 3.866027 4.832686 3.856616 2.390571 4.111579 0.000000 2.783943 2.862609 5.820419 5.055036 6.635334 7.697682 8.533682 4.743813 6.689099 5.948874 5.265393 3.419774 7.548886 7.053253 2.153095 3.857613 1.081620 3.402739 7.241424 2.153866 8.710654 7.449234 5.570200 6.711435 4.806673 5.438227 8.151518 8.327279 6.738441 6.360172 7.972899 4.938400 0.000000 5.627684 2.878644 4.692075 5.695400 6.776613 7.171809 8.838594 4.683640 5.778303 5.947132 5.515751 3.420397 5.894790 5.016362 3.863716 2.153276 3.403044 1.082335 7.874170 2.154058 8.398405 6.696037 5.489089 7.020317 5.878323 5.137765 6.081933 6.905646 5.224614 3.959842 5.535146 2.468264 4.298614 0.000000 4.213138 8.992853 4.216487 2.895577 2.131512 3.236676 2.154632 3.453322 4.196363 3.831027 2.841331 4.699014 5.686551 6.682272 5.011403 5.923013 6.377603 7.123693 1.078236 7.297844 3.160289 3.737200 4.781728 3.720429 2.694797 3.811490 6.067531 5.950987 6.723561 6.703999 7.681947 6.090528 6.853517 8.054059 0.000000 7.635219 11.029696 4.815029 5.440870 3.136383 2.101583 2.155522 5.210191 4.751201 5.648180 4.480286 6.638394 5.597341 6.999900 7.627913 7.206864 8.920051 8.554044 3.144510 9.312370 1.079473 3.780391 6.681457 5.692409 5.170717 4.654290 5.218819 5.815497 7.598688 7.094214 7.620127 6.735324 9.718363 9.116411 4.174031 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4396039 0.1630409 0.1391956 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= 2.15D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.07D-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 -1777.94296298573 -1777.94296299 1 1.772221662111e+03 -8.205383108859e+03 2.645004945235e+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= 820000000 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 6.53D+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= 4.24D+01 7.76D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.26D-01 4.12D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.86D-03 2.96D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.43D-06 2.61D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.46D-08 1.19D-05. 50 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.13D-11 3.66D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.35D-14 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 694 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.537 0.990 259.545 -13.884 -41.118 234.723 371.726 0.533 292.279 -17.646 -58.024 277.649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103177S Thu Jul 22 17:31:21 2021 7.66434393e-01 1.10252772e+00 4.77091858e-01 3.49537414e+02 9.90093306e-01 2.59545111e+02 -1.38841139e+01 -4.11179637e+01 2.34722863e+02 -13.7689 -0.0015 -0.0008 0.0016 2.0177 12.4284 28.9113 34.2981 39.0687 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 28.3357 33.3172 38.8882 56.3982 65.5278 81.6566 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268.9790996|48.0323349|323.4436447|34.5557931|-24.9255447|251.3826438 0.000006152 -0.000009352 0.000006468 0.000002882 0.000021690 -0.000004462 0.000001831 0.000003890 -0.000001517 0.000017365 -0.000009765 -0.000010525 0.000012264 0.000003357 0.000019888 -0.000007901 -0.000019637 -0.000007829 0.000024073 -0.000020318 -0.000006665 -0.000023459 0.000000918 0.000013672 0.000002248 0.000009754 0.000011582 -0.000010484 -0.000008122 -0.000014203 -0.000014359 -0.000011724 -0.000006601 0.000004797 -0.000015255 0.000004584 0.000010105 -0.000012174 -0.000004809 -0.000000611 -0.000009550 -0.000000994 -0.000014079 0.000007439 -0.000014067 -0.000006173 0.000007810 -0.000011349 0.000014457 0.000015117 0.000011963 -0.000003469 0.000006386 -0.000008061 -0.000003339 0.000022177 -0.000001564 -0.000011017 -0.000007714 -0.000003363 -0.000001685 0.000026182 0.000008140 0.000000947 -0.000006685 0.000000093 -0.000002620 0.000004133 0.000004220 0.000004558 0.000003959 0.000009672 0.000009218 0.000007673 0.000001830 0.000014319 -0.000000204 0.000000914 -0.000003983 -0.000004651 0.000001426 -0.000005004 -0.000003863 0.000002732 -0.000002360 0.000000199 0.000004265 0.000000422 -0.000000611 -0.000000500 -0.000006492 -0.000000894 -0.000000618 -0.000004404 0.000000051 -0.000002600 -0.000004471 0.000005187 -0.000004140 -0.000007095 0.000000739 -0.000002933 0.000003695 -0.000001742 0.000004465 0.000003672 -0.000004401 0.000000885 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 22-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/CONF99 #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 CONF99 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 2010.2622932502 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 -0.0442546108 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382349 0.000000 4.593493 6.673293 0.000000 3.036050 6.790642 2.276327 0.000000 4.535071 8.219245 2.858266 2.851543 0.000000 5.810560 8.964822 3.142181 3.885231 1.360626 0.000000 6.109196 10.303077 4.456285 4.128040 2.190587 2.258510 0.000000 3.212228 6.098063 1.418608 1.420122 2.475294 3.324929 4.332721 0.000000 5.201099 7.686398 1.450938 2.304848 3.351249 3.586238 4.278622 2.339967 0.000000 4.271649 7.336509 2.302509 1.437524 3.707979 4.404915 4.593010 2.301649 1.520999 0.000000 3.463567 6.792862 2.419610 2.408164 1.451294 2.457720 3.602216 1.542797 3.380431 3.532429 0.000000 2.782957 4.563109 2.415457 2.454178 3.817685 4.647339 5.806083 1.535934 3.474166 3.237733 2.524433 0.000000 6.450838 8.088739 2.437769 3.693975 4.739378 4.699222 5.526561 3.618166 1.521936 2.606334 4.739788 4.413283 0.000000 6.500733 7.193590 3.019463 4.205093 5.742295 5.850289 6.841107 4.026983 2.585254 3.162750 5.382460 4.288703 1.530388 0.000000 1.766956 4.013369 3.737106 3.031308 4.593292 5.633078 6.512250 2.592260 4.629327 4.016241 3.250165 1.401460 5.632476 5.413205 0.000000 4.050500 4.015603 2.714596 3.605471 4.709987 5.237282 6.737327 2.530366 3.885990 4.010775 3.476767 1.398805 4.396948 3.948356 2.388817 0.000000 2.681820 2.719924 4.843150 4.364815 5.910274 6.881855 7.884999 3.873379 5.783361 5.195432 4.512268 2.443317 6.590676 6.096690 1.393270 2.776000 0.000000 4.545657 2.729871 4.094737 4.787569 5.999383 6.553541 8.071396 3.831108 5.199990 5.193206 4.677267 2.442990 5.558622 4.827977 2.781397 1.390065 2.421478 0.000000 4.789953 9.123414 3.764139 3.067098 1.346071 2.210859 1.325137 3.291576 3.807015 3.851210 2.519168 4.685615 5.242070 6.362296 5.262008 5.747510 6.635744 7.029412 0.000000 3.984605 1.761602 4.964385 5.072167 6.492169 7.259748 8.558191 4.336527 6.000192 5.673632 5.083043 2.801555 6.538707 5.826059 2.393304 2.388371 1.388344 1.388480 7.392105 0.000000 6.567264 10.152027 4.078229 4.466114 2.095258 1.321016 1.362639 4.273204 4.101232 4.833774 3.491906 5.715934 5.171521 6.505909 6.631847 6.407713 7.946702 7.754504 2.102464 8.421405 0.000000 5.668753 8.606335 2.069978 2.704635 2.924768 2.958202 3.384271 2.835394 1.095793 2.149589 3.424359 4.213883 2.150562 3.510674 5.328645 4.739847 6.576682 6.102429 3.186189 6.884392 3.196972 0.000000 4.328319 6.762491 2.775835 2.082707 4.641978 5.349582 5.678218 2.772355 2.188425 1.093753 4.211731 3.199427 2.772746 2.768533 3.859815 3.788361 4.833313 4.779547 4.879069 5.209138 5.879370 3.064715 0.000000 4.782483 8.288727 3.245114 2.053813 4.081376 4.778054 4.449751 3.202731 2.195737 1.089456 4.197071 4.229278 3.143882 3.873896 4.854151 5.087532 6.057393 6.250418 3.861948 6.648143 4.920585 2.404914 1.789593 0.000000 2.765264 6.691417 3.358942 2.683037 2.073627 3.269949 3.969866 2.172992 4.222971 4.036263 1.088298 2.772622 5.639119 6.193324 3.001212 3.923981 4.238612 4.940932 2.733438 5.051206 4.135359 4.285227 4.646891 4.599810 0.000000 4.108011 6.597705 2.679229 3.342652 2.068330 2.562466 4.229515 2.159708 3.905301 4.328051 1.088574 2.737983 5.069614 5.620325 3.563221 3.311402 4.623184 4.425107 3.335341 4.964485 3.801636 3.989540 4.912854 5.097945 1.774550 0.000000 7.103547 8.512193 2.673154 4.384418 4.812265 4.468831 5.568624 4.041420 2.122829 3.500894 4.924414 4.874219 1.094900 2.161598 6.199088 4.694349 7.141697 5.865036 5.447501 6.978697 4.960253 2.416889 3.787369 4.043219 5.928656 5.063747 0.000000 7.062289 8.995073 3.360428 4.178016 5.296537 5.248020 5.691444 4.407000 2.120412 2.893200 5.490147 5.300609 1.096006 2.168770 6.427195 5.406558 7.423488 6.549385 5.558344 7.456652 5.471266 2.425969 3.084219 3.055742 6.338454 5.938403 1.752918 0.000000 6.210453 7.037074 3.494620 4.079816 6.097194 6.411575 7.153599 4.193110 2.922304 2.948325 5.668663 4.333096 2.190799 1.093140 5.243654 4.167339 5.877337 4.932442 6.574093 5.722303 7.014862 3.901322 2.242935 3.556674 6.339773 6.053308 3.083051 2.512426 0.000000 6.091853 6.280501 2.706047 4.148012 5.561624 5.697687 6.966803 3.649442 2.835576 3.434647 4.977474 3.624641 2.179974 1.092359 4.790086 3.022709 5.354188 3.834620 6.367730 4.934421 6.545950 3.827783 3.026127 4.346209 5.776447 5.058036 2.554808 3.083059 1.767472 0.000000 7.574351 7.834798 3.971924 5.285486 6.673784 6.635103 7.671141 5.075017 3.510959 4.189583 6.376219 5.295566 2.164257 1.093688 6.425672 4.788548 7.011990 5.532271 7.304036 6.601474 7.245389 4.304739 3.786398 4.796129 7.229783 6.533761 2.454973 2.526226 1.762240 1.766311 0.000000 4.916638 4.866193 2.299021 3.851186 4.625960 4.883175 6.561005 2.689495 3.485360 4.004359 3.611207 2.137246 3.760336 3.372972 3.368346 1.080791 3.856787 2.136579 5.739138 3.367213 6.053123 4.308654 3.878057 5.086886 4.309420 3.328594 3.866027 4.832686 3.856616 2.390571 4.111579 0.000000 2.783943 2.862609 5.820419 5.055036 6.635334 7.697682 8.533682 4.743813 6.689099 5.948874 5.265393 3.419774 7.548886 7.053253 2.153095 3.857613 1.081620 3.402739 7.241424 2.153866 8.710654 7.449234 5.570200 6.711435 4.806673 5.438227 8.151518 8.327279 6.738441 6.360172 7.972899 4.938400 0.000000 5.627684 2.878644 4.692075 5.695400 6.776613 7.171809 8.838594 4.683640 5.778303 5.947132 5.515751 3.420397 5.894790 5.016362 3.863716 2.153276 3.403044 1.082335 7.874170 2.154058 8.398405 6.696037 5.489089 7.020317 5.878323 5.137765 6.081933 6.905646 5.224614 3.959842 5.535146 2.468264 4.298614 0.000000 4.213138 8.992853 4.216487 2.895577 2.131512 3.236676 2.154632 3.453322 4.196363 3.831027 2.841331 4.699014 5.686551 6.682272 5.011403 5.923013 6.377603 7.123693 1.078236 7.297844 3.160289 3.737200 4.781728 3.720429 2.694797 3.811490 6.067531 5.950987 6.723561 6.703999 7.681947 6.090528 6.853517 8.054059 0.000000 7.635219 11.029696 4.815029 5.440870 3.136383 2.101583 2.155522 5.210191 4.751201 5.648180 4.480286 6.638394 5.597341 6.999900 7.627913 7.206864 8.920051 8.554044 3.144510 9.312370 1.079473 3.780391 6.681457 5.692409 5.170717 4.654290 5.218819 5.815497 7.598688 7.094214 7.620127 6.735324 9.718363 9.116411 4.174031 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4396039 0.1630409 0.1391956 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= 2.15D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.07D-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 -1777.94296298580 -1777.94296299 1 1.772221658206e+03 -8.205383110576e+03 2.645004950857e+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. PT1163.300S Thu Jul 22 17:32:43 2021 GINC-COPERNICIO PAULAPLA 22-Jul-2021 0 Wavefunction etaconazole_RR CONF99 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.942963 RMSD=6.809e-09 Dipole=-0.6193149,1.2456479,0.3088884 Quadrupole=10.8312924,-13.4873219,2.6560295,-7.8853888,-1.733218,-3.2543508 PG=C01[X(C14H15Cl2N3O2)] 0 2.1265716849 -0.2958069389 1.9948488763 0 2.9106001048 4.6220599432 -0.0471015972 0 -1.4744869948 -0.3426833686 -0.8565295497 0 -0.7212277251 -0.9797289287 1.1949181863 0 -0.2486185542 -2.9246426224 -0.8361519861 0 -0.9523418084 -3.2390078707 -1.9574245574 0 -1.3246513421 -4.7658543476 -0.3353904895 0 -0.2980271494 -0.56337881 -0.0951593143 0 -2.6336576701 -0.7016349128 -0.0611066105 0 -2.0879578302 -0.562707519 1.351815606 0 0.5245467417 -1.7005506995 -0.7358113461 0 0.5329802368 0.7273347523 -0.0443901732 0 -3.8249046693 0.1614314949 -0.4514083118 0 -3.6455158526 1.6690935122 -0.2594150852 0 1.6041332841 0.9314713234 0.8359792272 0 0.2420640009 1.7584800166 -0.943703117 0 2.3332178692 2.1187093471 0.8461254666 0 0.9556227739 2.9512687699 -0.9629157916 0 -0.489688519 -3.8424116835 0.1185694912 0 1.9938920595 3.1177969971 -0.0561946696 0 -1.5764181001 -4.3497315788 -1.6082769464 0 -2.866094969 -1.7539660832 -0.2594381087 0 -2.1248923378 0.4674180644 1.7175666458 0 -2.5628236544 -1.2319156859 2.0684582228 0 1.4150719685 -1.8993911572 -0.1426664835 0 0.8219618638 -1.4030544033 -1.7398197796 0 -4.0526722826 -0.053140817 -1.5006394533 0 -4.6839030937 -0.194994935 0.1285158281 0 -3.5412089167 1.9412293194 0.7941580011 0 -2.7640286974 2.0354269519 -0.790479355 0 -4.5167985042 2.2024778921 -0.6499559118 0 -0.5698994224 1.619019984 -1.6432567705 0 3.1480056604 2.2545070862 1.5443961457 0 0.7042207519 3.7328613515 -1.6681523727 0 -0.0447470132 -3.7935581451 1.0995045348 0 -2.225608234 -4.877472767 -2.2904083977 Gaussian 16 22-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/CONF99 #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 CONF99 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 2010.2622932502 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 -0.0442546108 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382349 0.000000 4.593493 6.673293 0.000000 3.036050 6.790642 2.276327 0.000000 4.535071 8.219245 2.858266 2.851543 0.000000 5.810560 8.964822 3.142181 3.885231 1.360626 0.000000 6.109196 10.303077 4.456285 4.128040 2.190587 2.258510 0.000000 3.212228 6.098063 1.418608 1.420122 2.475294 3.324929 4.332721 0.000000 5.201099 7.686398 1.450938 2.304848 3.351249 3.586238 4.278622 2.339967 0.000000 4.271649 7.336509 2.302509 1.437524 3.707979 4.404915 4.593010 2.301649 1.520999 0.000000 3.463567 6.792862 2.419610 2.408164 1.451294 2.457720 3.602216 1.542797 3.380431 3.532429 0.000000 2.782957 4.563109 2.415457 2.454178 3.817685 4.647339 5.806083 1.535934 3.474166 3.237733 2.524433 0.000000 6.450838 8.088739 2.437769 3.693975 4.739378 4.699222 5.526561 3.618166 1.521936 2.606334 4.739788 4.413283 0.000000 6.500733 7.193590 3.019463 4.205093 5.742295 5.850289 6.841107 4.026983 2.585254 3.162750 5.382460 4.288703 1.530388 0.000000 1.766956 4.013369 3.737106 3.031308 4.593292 5.633078 6.512250 2.592260 4.629327 4.016241 3.250165 1.401460 5.632476 5.413205 0.000000 4.050500 4.015603 2.714596 3.605471 4.709987 5.237282 6.737327 2.530366 3.885990 4.010775 3.476767 1.398805 4.396948 3.948356 2.388817 0.000000 2.681820 2.719924 4.843150 4.364815 5.910274 6.881855 7.884999 3.873379 5.783361 5.195432 4.512268 2.443317 6.590676 6.096690 1.393270 2.776000 0.000000 4.545657 2.729871 4.094737 4.787569 5.999383 6.553541 8.071396 3.831108 5.199990 5.193206 4.677267 2.442990 5.558622 4.827977 2.781397 1.390065 2.421478 0.000000 4.789953 9.123414 3.764139 3.067098 1.346071 2.210859 1.325137 3.291576 3.807015 3.851210 2.519168 4.685615 5.242070 6.362296 5.262008 5.747510 6.635744 7.029412 0.000000 3.984605 1.761602 4.964385 5.072167 6.492169 7.259748 8.558191 4.336527 6.000192 5.673632 5.083043 2.801555 6.538707 5.826059 2.393304 2.388371 1.388344 1.388480 7.392105 0.000000 6.567264 10.152027 4.078229 4.466114 2.095258 1.321016 1.362639 4.273204 4.101232 4.833774 3.491906 5.715934 5.171521 6.505909 6.631847 6.407713 7.946702 7.754504 2.102464 8.421405 0.000000 5.668753 8.606335 2.069978 2.704635 2.924768 2.958202 3.384271 2.835394 1.095793 2.149589 3.424359 4.213883 2.150562 3.510674 5.328645 4.739847 6.576682 6.102429 3.186189 6.884392 3.196972 0.000000 4.328319 6.762491 2.775835 2.082707 4.641978 5.349582 5.678218 2.772355 2.188425 1.093753 4.211731 3.199427 2.772746 2.768533 3.859815 3.788361 4.833313 4.779547 4.879069 5.209138 5.879370 3.064715 0.000000 4.782483 8.288727 3.245114 2.053813 4.081376 4.778054 4.449751 3.202731 2.195737 1.089456 4.197071 4.229278 3.143882 3.873896 4.854151 5.087532 6.057393 6.250418 3.861948 6.648143 4.920585 2.404914 1.789593 0.000000 2.765264 6.691417 3.358942 2.683037 2.073627 3.269949 3.969866 2.172992 4.222971 4.036263 1.088298 2.772622 5.639119 6.193324 3.001212 3.923981 4.238612 4.940932 2.733438 5.051206 4.135359 4.285227 4.646891 4.599810 0.000000 4.108011 6.597705 2.679229 3.342652 2.068330 2.562466 4.229515 2.159708 3.905301 4.328051 1.088574 2.737983 5.069614 5.620325 3.563221 3.311402 4.623184 4.425107 3.335341 4.964485 3.801636 3.989540 4.912854 5.097945 1.774550 0.000000 7.103547 8.512193 2.673154 4.384418 4.812265 4.468831 5.568624 4.041420 2.122829 3.500894 4.924414 4.874219 1.094900 2.161598 6.199088 4.694349 7.141697 5.865036 5.447501 6.978697 4.960253 2.416889 3.787369 4.043219 5.928656 5.063747 0.000000 7.062289 8.995073 3.360428 4.178016 5.296537 5.248020 5.691444 4.407000 2.120412 2.893200 5.490147 5.300609 1.096006 2.168770 6.427195 5.406558 7.423488 6.549385 5.558344 7.456652 5.471266 2.425969 3.084219 3.055742 6.338454 5.938403 1.752918 0.000000 6.210453 7.037074 3.494620 4.079816 6.097194 6.411575 7.153599 4.193110 2.922304 2.948325 5.668663 4.333096 2.190799 1.093140 5.243654 4.167339 5.877337 4.932442 6.574093 5.722303 7.014862 3.901322 2.242935 3.556674 6.339773 6.053308 3.083051 2.512426 0.000000 6.091853 6.280501 2.706047 4.148012 5.561624 5.697687 6.966803 3.649442 2.835576 3.434647 4.977474 3.624641 2.179974 1.092359 4.790086 3.022709 5.354188 3.834620 6.367730 4.934421 6.545950 3.827783 3.026127 4.346209 5.776447 5.058036 2.554808 3.083059 1.767472 0.000000 7.574351 7.834798 3.971924 5.285486 6.673784 6.635103 7.671141 5.075017 3.510959 4.189583 6.376219 5.295566 2.164257 1.093688 6.425672 4.788548 7.011990 5.532271 7.304036 6.601474 7.245389 4.304739 3.786398 4.796129 7.229783 6.533761 2.454973 2.526226 1.762240 1.766311 0.000000 4.916638 4.866193 2.299021 3.851186 4.625960 4.883175 6.561005 2.689495 3.485360 4.004359 3.611207 2.137246 3.760336 3.372972 3.368346 1.080791 3.856787 2.136579 5.739138 3.367213 6.053123 4.308654 3.878057 5.086886 4.309420 3.328594 3.866027 4.832686 3.856616 2.390571 4.111579 0.000000 2.783943 2.862609 5.820419 5.055036 6.635334 7.697682 8.533682 4.743813 6.689099 5.948874 5.265393 3.419774 7.548886 7.053253 2.153095 3.857613 1.081620 3.402739 7.241424 2.153866 8.710654 7.449234 5.570200 6.711435 4.806673 5.438227 8.151518 8.327279 6.738441 6.360172 7.972899 4.938400 0.000000 5.627684 2.878644 4.692075 5.695400 6.776613 7.171809 8.838594 4.683640 5.778303 5.947132 5.515751 3.420397 5.894790 5.016362 3.863716 2.153276 3.403044 1.082335 7.874170 2.154058 8.398405 6.696037 5.489089 7.020317 5.878323 5.137765 6.081933 6.905646 5.224614 3.959842 5.535146 2.468264 4.298614 0.000000 4.213138 8.992853 4.216487 2.895577 2.131512 3.236676 2.154632 3.453322 4.196363 3.831027 2.841331 4.699014 5.686551 6.682272 5.011403 5.923013 6.377603 7.123693 1.078236 7.297844 3.160289 3.737200 4.781728 3.720429 2.694797 3.811490 6.067531 5.950987 6.723561 6.703999 7.681947 6.090528 6.853517 8.054059 0.000000 7.635219 11.029696 4.815029 5.440870 3.136383 2.101583 2.155522 5.210191 4.751201 5.648180 4.480286 6.638394 5.597341 6.999900 7.627913 7.206864 8.920051 8.554044 3.144510 9.312370 1.079473 3.780391 6.681457 5.692409 5.170717 4.654290 5.218819 5.815497 7.598688 7.094214 7.620127 6.735324 9.718363 9.116411 4.174031 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4396039 0.1630409 0.1391956 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= 2.15D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.07D-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 -1777.94296298580 -1777.94296299 1 1.772221658206e+03 -8.205383110576e+03 2.645004950857e+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 5.0134 247.31 0.0042 0.000 83 86 0.27385 84 86 -0.31654 84 87 -0.14799 85 86 -0.18273 85 87 0.51103 -1777.75872408 2 Singlet-A 5.4459 227.67 0.1157 0.000 82 86 0.16818 83 86 0.32841 84 86 0.22548 84 87 0.12752 85 86 0.50199 85 87 0.16495 3 Singlet-A 5.5260 224.37 0.0390 0.000 82 86 0.21859 83 86 0.26003 84 86 0.41532 84 87 -0.30050 85 86 -0.31516 85 87 -0.10016 4 Singlet-A 5.6190 220.65 0.0575 0.000 82 87 0.24125 83 87 0.40616 84 86 0.13125 84 87 0.44897 85 86 -0.16550 85 87 0.11271 5 Singlet-A 5.7583 215.31 0.0043 0.000 85 88 0.56341 85 89 0.38724 6 Singlet-A 5.7985 213.82 0.0102 0.000 81 86 0.25924 82 86 0.57739 83 86 -0.25448 83 87 -0.13162 7 Singlet-A 5.9258 209.23 0.0328 0.000 81 87 0.18858 82 87 0.57222 83 86 0.12513 83 87 -0.27733 85 87 -0.16806 8 Singlet-A 6.0124 206.22 0.1631 0.000 81 86 -0.13332 83 86 -0.10081 83 87 -0.15812 83 88 -0.26031 83 89 -0.21698 84 86 0.11002 84 88 0.41909 84 89 0.27191 85 87 0.12885 9 Singlet-A 6.0291 205.64 0.4676 0.000 81 86 0.30828 81 87 -0.11918 83 86 0.29861 83 87 0.20699 83 88 -0.19047 83 89 -0.10313 84 86 -0.22885 84 88 0.17780 84 89 0.12536 85 87 -0.27881 10 Singlet-A 6.0841 203.79 0.2392 0.000 81 86 -0.21057 81 87 -0.19029 82 86 0.10092 82 87 -0.22156 83 86 0.21067 83 87 -0.27809 84 86 -0.13719 84 87 0.33094 85 86 -0.20527 85 87 -0.17227 PT45486.300S Thu Jul 22 18:20:26 2021 GINC-COPERNICIO PAULAPLA 22-Jul-2021 0 Electronic spectrum etaconazole_RR CONF99 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.942963 RMSD=7.082e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 2.1265716849 -0.2958069389 1.9948488763 0 2.9106001048 4.6220599432 -0.0471015972 0 -1.4744869948 -0.3426833686 -0.8565295497 0 -0.7212277251 -0.9797289287 1.1949181863 0 -0.2486185542 -2.9246426224 -0.8361519861 0 -0.9523418084 -3.2390078707 -1.9574245574 0 -1.3246513421 -4.7658543476 -0.3353904895 0 -0.2980271494 -0.56337881 -0.0951593143 0 -2.6336576701 -0.7016349128 -0.0611066105 0 -2.0879578302 -0.562707519 1.351815606 0 0.5245467417 -1.7005506995 -0.7358113461 0 0.5329802368 0.7273347523 -0.0443901732 0 -3.8249046693 0.1614314949 -0.4514083118 0 -3.6455158526 1.6690935122 -0.2594150852 0 1.6041332841 0.9314713234 0.8359792272 0 0.2420640009 1.7584800166 -0.943703117 0 2.3332178692 2.1187093471 0.8461254666 0 0.9556227739 2.9512687699 -0.9629157916 0 -0.489688519 -3.8424116835 0.1185694912 0 1.9938920595 3.1177969971 -0.0561946696 0 -1.5764181001 -4.3497315788 -1.6082769464 0 -2.866094969 -1.7539660832 -0.2594381087 0 -2.1248923378 0.4674180644 1.7175666458 0 -2.5628236544 -1.2319156859 2.0684582228 0 1.4150719685 -1.8993911572 -0.1426664835 0 0.8219618638 -1.4030544033 -1.7398197796 0 -4.0526722826 -0.053140817 -1.5006394533 0 -4.6839030937 -0.194994935 0.1285158281 0 -3.5412089167 1.9412293194 0.7941580011 0 -2.7640286974 2.0354269519 -0.790479355 0 -4.5167985042 2.2024778921 -0.6499559118 0 -0.5698994224 1.619019984 -1.6432567705 0 3.1480056604 2.2545070862 1.5443961457 0 0.7042207519 3.7328613515 -1.6681523727 0 -0.0447470132 -3.7935581451 1.0995045348 0 -2.225608234 -4.877472767 -2.2904083977 Gaussian 16 22-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/CONF99 #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 CONF99 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 2010.2622932502 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 -0.0442546108 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382349 0.000000 4.593493 6.673293 0.000000 3.036050 6.790642 2.276327 0.000000 4.535071 8.219245 2.858266 2.851543 0.000000 5.810560 8.964822 3.142181 3.885231 1.360626 0.000000 6.109196 10.303077 4.456285 4.128040 2.190587 2.258510 0.000000 3.212228 6.098063 1.418608 1.420122 2.475294 3.324929 4.332721 0.000000 5.201099 7.686398 1.450938 2.304848 3.351249 3.586238 4.278622 2.339967 0.000000 4.271649 7.336509 2.302509 1.437524 3.707979 4.404915 4.593010 2.301649 1.520999 0.000000 3.463567 6.792862 2.419610 2.408164 1.451294 2.457720 3.602216 1.542797 3.380431 3.532429 0.000000 2.782957 4.563109 2.415457 2.454178 3.817685 4.647339 5.806083 1.535934 3.474166 3.237733 2.524433 0.000000 6.450838 8.088739 2.437769 3.693975 4.739378 4.699222 5.526561 3.618166 1.521936 2.606334 4.739788 4.413283 0.000000 6.500733 7.193590 3.019463 4.205093 5.742295 5.850289 6.841107 4.026983 2.585254 3.162750 5.382460 4.288703 1.530388 0.000000 1.766956 4.013369 3.737106 3.031308 4.593292 5.633078 6.512250 2.592260 4.629327 4.016241 3.250165 1.401460 5.632476 5.413205 0.000000 4.050500 4.015603 2.714596 3.605471 4.709987 5.237282 6.737327 2.530366 3.885990 4.010775 3.476767 1.398805 4.396948 3.948356 2.388817 0.000000 2.681820 2.719924 4.843150 4.364815 5.910274 6.881855 7.884999 3.873379 5.783361 5.195432 4.512268 2.443317 6.590676 6.096690 1.393270 2.776000 0.000000 4.545657 2.729871 4.094737 4.787569 5.999383 6.553541 8.071396 3.831108 5.199990 5.193206 4.677267 2.442990 5.558622 4.827977 2.781397 1.390065 2.421478 0.000000 4.789953 9.123414 3.764139 3.067098 1.346071 2.210859 1.325137 3.291576 3.807015 3.851210 2.519168 4.685615 5.242070 6.362296 5.262008 5.747510 6.635744 7.029412 0.000000 3.984605 1.761602 4.964385 5.072167 6.492169 7.259748 8.558191 4.336527 6.000192 5.673632 5.083043 2.801555 6.538707 5.826059 2.393304 2.388371 1.388344 1.388480 7.392105 0.000000 6.567264 10.152027 4.078229 4.466114 2.095258 1.321016 1.362639 4.273204 4.101232 4.833774 3.491906 5.715934 5.171521 6.505909 6.631847 6.407713 7.946702 7.754504 2.102464 8.421405 0.000000 5.668753 8.606335 2.069978 2.704635 2.924768 2.958202 3.384271 2.835394 1.095793 2.149589 3.424359 4.213883 2.150562 3.510674 5.328645 4.739847 6.576682 6.102429 3.186189 6.884392 3.196972 0.000000 4.328319 6.762491 2.775835 2.082707 4.641978 5.349582 5.678218 2.772355 2.188425 1.093753 4.211731 3.199427 2.772746 2.768533 3.859815 3.788361 4.833313 4.779547 4.879069 5.209138 5.879370 3.064715 0.000000 4.782483 8.288727 3.245114 2.053813 4.081376 4.778054 4.449751 3.202731 2.195737 1.089456 4.197071 4.229278 3.143882 3.873896 4.854151 5.087532 6.057393 6.250418 3.861948 6.648143 4.920585 2.404914 1.789593 0.000000 2.765264 6.691417 3.358942 2.683037 2.073627 3.269949 3.969866 2.172992 4.222971 4.036263 1.088298 2.772622 5.639119 6.193324 3.001212 3.923981 4.238612 4.940932 2.733438 5.051206 4.135359 4.285227 4.646891 4.599810 0.000000 4.108011 6.597705 2.679229 3.342652 2.068330 2.562466 4.229515 2.159708 3.905301 4.328051 1.088574 2.737983 5.069614 5.620325 3.563221 3.311402 4.623184 4.425107 3.335341 4.964485 3.801636 3.989540 4.912854 5.097945 1.774550 0.000000 7.103547 8.512193 2.673154 4.384418 4.812265 4.468831 5.568624 4.041420 2.122829 3.500894 4.924414 4.874219 1.094900 2.161598 6.199088 4.694349 7.141697 5.865036 5.447501 6.978697 4.960253 2.416889 3.787369 4.043219 5.928656 5.063747 0.000000 7.062289 8.995073 3.360428 4.178016 5.296537 5.248020 5.691444 4.407000 2.120412 2.893200 5.490147 5.300609 1.096006 2.168770 6.427195 5.406558 7.423488 6.549385 5.558344 7.456652 5.471266 2.425969 3.084219 3.055742 6.338454 5.938403 1.752918 0.000000 6.210453 7.037074 3.494620 4.079816 6.097194 6.411575 7.153599 4.193110 2.922304 2.948325 5.668663 4.333096 2.190799 1.093140 5.243654 4.167339 5.877337 4.932442 6.574093 5.722303 7.014862 3.901322 2.242935 3.556674 6.339773 6.053308 3.083051 2.512426 0.000000 6.091853 6.280501 2.706047 4.148012 5.561624 5.697687 6.966803 3.649442 2.835576 3.434647 4.977474 3.624641 2.179974 1.092359 4.790086 3.022709 5.354188 3.834620 6.367730 4.934421 6.545950 3.827783 3.026127 4.346209 5.776447 5.058036 2.554808 3.083059 1.767472 0.000000 7.574351 7.834798 3.971924 5.285486 6.673784 6.635103 7.671141 5.075017 3.510959 4.189583 6.376219 5.295566 2.164257 1.093688 6.425672 4.788548 7.011990 5.532271 7.304036 6.601474 7.245389 4.304739 3.786398 4.796129 7.229783 6.533761 2.454973 2.526226 1.762240 1.766311 0.000000 4.916638 4.866193 2.299021 3.851186 4.625960 4.883175 6.561005 2.689495 3.485360 4.004359 3.611207 2.137246 3.760336 3.372972 3.368346 1.080791 3.856787 2.136579 5.739138 3.367213 6.053123 4.308654 3.878057 5.086886 4.309420 3.328594 3.866027 4.832686 3.856616 2.390571 4.111579 0.000000 2.783943 2.862609 5.820419 5.055036 6.635334 7.697682 8.533682 4.743813 6.689099 5.948874 5.265393 3.419774 7.548886 7.053253 2.153095 3.857613 1.081620 3.402739 7.241424 2.153866 8.710654 7.449234 5.570200 6.711435 4.806673 5.438227 8.151518 8.327279 6.738441 6.360172 7.972899 4.938400 0.000000 5.627684 2.878644 4.692075 5.695400 6.776613 7.171809 8.838594 4.683640 5.778303 5.947132 5.515751 3.420397 5.894790 5.016362 3.863716 2.153276 3.403044 1.082335 7.874170 2.154058 8.398405 6.696037 5.489089 7.020317 5.878323 5.137765 6.081933 6.905646 5.224614 3.959842 5.535146 2.468264 4.298614 0.000000 4.213138 8.992853 4.216487 2.895577 2.131512 3.236676 2.154632 3.453322 4.196363 3.831027 2.841331 4.699014 5.686551 6.682272 5.011403 5.923013 6.377603 7.123693 1.078236 7.297844 3.160289 3.737200 4.781728 3.720429 2.694797 3.811490 6.067531 5.950987 6.723561 6.703999 7.681947 6.090528 6.853517 8.054059 0.000000 7.635219 11.029696 4.815029 5.440870 3.136383 2.101583 2.155522 5.210191 4.751201 5.648180 4.480286 6.638394 5.597341 6.999900 7.627913 7.206864 8.920051 8.554044 3.144510 9.312370 1.079473 3.780391 6.681457 5.692409 5.170717 4.654290 5.218819 5.815497 7.598688 7.094214 7.620127 6.735324 9.718363 9.116411 4.174031 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4396039 0.1630409 0.1391956 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= 4.58D-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 -1777.94706632827 -1778.01099366357 -0.063927335298 -1778.01089843431 0.000095229259 -1778.01145655437 -0.000558120059 -1778.01149309565 -0.000036541278 -1778.01149746171 -0.000004366056 -1778.01149796962 -0.000000507915 -1778.01149800510 -0.000000035478 -1778.01149801084 -0.000000005740 -1778.01149801103 -0.000000000193 -1778.01149801106 -0.000000000024 -1778.01149801120 -0.000000000140 -1778.01149801 12 1.771906531677e+03 -8.205498072494e+03 2.645366504278e+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. PT44941S Thu Jul 22 19:07:31 2021 GINC-COPERNICIO PAULAPLA 22-Jul-2021 0 Single Point etaconazole_RR CONF99 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.011498 RMSD=6.446e-09 Dipole=-0.5999569,1.2149946,0.3020807 Quadrupole=10.5323355,-13.3719472,2.8396117,-7.9121069,-1.7366223,-3.2370611 PG=C01 [X(C14H15Cl2N3O2)] 0 2.1265716849 -0.2958069389 1.9948488763 0 2.9106001048 4.6220599432 -0.0471015972 0 -1.4744869948 -0.3426833686 -0.8565295497 0 -0.7212277251 -0.9797289287 1.1949181863 0 -0.2486185542 -2.9246426224 -0.8361519861 0 -0.9523418084 -3.2390078707 -1.9574245574 0 -1.3246513421 -4.7658543476 -0.3353904895 0 -0.2980271494 -0.56337881 -0.0951593143 0 -2.6336576701 -0.7016349128 -0.0611066105 0 -2.0879578302 -0.562707519 1.351815606 0 0.5245467417 -1.7005506995 -0.7358113461 0 0.5329802368 0.7273347523 -0.0443901732 0 -3.8249046693 0.1614314949 -0.4514083118 0 -3.6455158526 1.6690935122 -0.2594150852 0 1.6041332841 0.9314713234 0.8359792272 0 0.2420640009 1.7584800166 -0.943703117 0 2.3332178692 2.1187093471 0.8461254666 0 0.9556227739 2.9512687699 -0.9629157916 0 -0.489688519 -3.8424116835 0.1185694912 0 1.9938920595 3.1177969971 -0.0561946696 0 -1.5764181001 -4.3497315788 -1.6082769464 0 -2.866094969 -1.7539660832 -0.2594381087 0 -2.1248923378 0.4674180644 1.7175666458 0 -2.5628236544 -1.2319156859 2.0684582228 0 1.4150719685 -1.8993911572 -0.1426664835 0 0.8219618638 -1.4030544033 -1.7398197796 0 -4.0526722826 -0.053140817 -1.5006394533 0 -4.6839030937 -0.194994935 0.1285158281 0 -3.5412089167 1.9412293194 0.7941580011 0 -2.7640286974 2.0354269519 -0.790479355 0 -4.5167985042 2.2024778921 -0.6499559118 0 -0.5698994224 1.619019984 -1.6432567705 0 3.1480056604 2.2545070862 1.5443961457 0 0.7042207519 3.7328613515 -1.6681523727 0 -0.0447470132 -3.7935581451 1.0995045348 0 -2.225608234 -4.877472767 -2.2904083977