Gaussian 16 GINC-CIBELES2-332 PAULAPLA Optimization imibenconazole_cis CONF33 octanol EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564773/Gau-19003.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564773/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF3 #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 imibenconazole_cis CONF33 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7241 1.7335 1.7312 1.8192 1.7516 1.3345 1.4356 1.3374 1.2589 1.3851 1.308 1.3092 1.3495 1.5159 1.0915 1.092 1.4994 1.0918 1.0888 1.3921 1.3901 1.3853 1.0833 1.3871 1.0819 1.3949 1.3945 1.3868 1.0816 1.3845 1.0816 1.0787 1.3841 1.3834 1.0827 1.3846 1.0812 1.3849 1.0812 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.7901 120.6795 110.0537 129.2583 124.1867 102.5279 102.725 112.8021 108.8411 109.1095 109.2858 109.9989 106.607 112.4565 104.0791 109.051 111.5178 111.7996 107.5467 120.0593 111.7648 128.1355 120.7342 120.6267 118.6316 121.0693 120.1015 118.8265 121.1005 119.8939 119.0031 120.7171 120.9923 118.0078 119.1006 120.1884 120.7108 119.081 120.0998 120.8162 109.8441 123.1069 127.0489 119.1269 119.4084 121.4646 121.2952 119.201 119.5 119.4429 119.5444 121.0127 118.9601 120.1633 120.8759 119.1795 119.9195 120.901 119.1849 119.7791 121.0336 114.8486 121.863 123.2883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -61.3585 177.7885 63.2418 -16.9054 160.9672 178.9928 -0.0451 -61.3987 177.1335 61.1685 117.4342 -4.0336 -119.9986 -0.13 179.9629 -179.0614 1.0314 169.5052 -7.9826 116.5054 -69.7235 0.208 -179.8952 0.2371 -179.8603 -0.2851 179.8198 147.0594 -35.2817 -91.7252 85.9337 24.9915 -157.3496 -61.1441 117.8438 55.3369 -125.6751 175.7827 -5.2293 178.5108 -0.889 -0.497 -179.8968 -178.6026 0.8259 0.4063 179.8348 0.0305 -179.8547 179.4377 -0.4474 0.149 179.5276 -179.2845 0.0941 -3.2239 176.8419 -177.1767 2.8892 -176.0096 3.2806 -2.0744 177.2159 -179.417 0.5444 0.4675 -179.5711 179.3287 -0.6326 -0.0454 179.9933 178.3793 -1.319 -1.6867 178.6149 0.0867 -179.9403 -179.2014 0.7716 -179.838 -0.401 -0.1419 179.295 -179.3787 1.1877 0.6486 -178.7851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2797.1609751979 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.14D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.59D-07 NBFU= 657 Berny optimization. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00434 0.00607 0.00843 0.01611 0.01821 0.02066 0.02114 0.02165 0.02214 0.02231 0.02239 0.02243 0.02260 0.02267 0.02276 0.02278 0.02281 0.02285 0.02290 0.02295 0.02307 0.02336 0.02439 0.02614 0.02637 0.02651 0.02758 0.03973 0.05062 0.06480 0.06907 0.07045 0.07397 0.08134 0.10118 0.11845 0.13405 0.14146 0.15834 0.15969 0.15988 0.15998 0.16000 0.16000 0.16003 0.16007 0.16030 0.19370 0.21682 0.22016 0.22395 0.23038 0.23188 0.23479 0.23823 0.24296 0.24630 0.24705 0.24928 0.24979 0.25007 0.25013 0.25237 0.25417 0.25629 0.26700 0.28188 0.29765 0.31297 0.32229 0.32309 0.32908 0.34591 0.34620 0.34669 0.34963 0.35596 0.35684 0.35722 0.35804 0.35815 0.35845 0.35866 0.36133 0.36147 0.40008 0.42858 0.43211 0.43353 0.43402 0.44464 0.46975 0.47081 0.47404 0.47687 0.47879 0.48010 0.48295 0.48307 0.48807 0.50672 0.52730 0.55204 0.58432 0.60932 0.64622 0.84087 -3.89526972e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.32067 3.34194 3.33376 3.49454 3.34736 2.56821 2.74410 2.54594 2.39719 2.64225 2.49506 2.50050 2.57627 2.89064 2.06290 2.06253 2.84430 2.06371 2.05791 2.64503 2.64143 2.62990 2.05029 2.63438 2.04589 2.65100 2.65001 2.63072 2.04639 2.62620 2.04634 2.03777 2.62696 2.62492 2.04777 2.62645 2.04411 2.62825 2.04573 2.03950 1.77336 2.10964 1.91515 2.25840 2.15615 1.79182 1.79861 1.96608 1.88532 1.89692 1.90302 1.92755 1.88271 1.97996 1.80025 1.87996 1.94594 1.95464 1.89487 2.10333 1.95723 2.22245 2.10451 2.10637 2.07229 2.11363 2.09166 2.07789 2.11190 2.08941 2.08185 2.11274 2.11020 2.05598 2.07294 2.10587 2.10438 2.07447 2.10349 2.10521 1.91932 2.14425 2.21948 2.08718 2.07218 2.12377 2.11958 2.06963 2.09397 2.08025 2.08186 2.12108 2.07064 2.09970 2.11285 2.07566 2.10123 2.10630 2.07659 2.08681 2.11977 1.99987 2.12772 2.15560 -1.19984 2.97573 0.97382 -0.23100 2.89177 3.14003 -0.00155 -1.07892 3.10135 1.06301 2.06266 -0.04026 -2.07861 0.00091 3.12636 -3.14066 -0.01521 2.98584 -0.13382 2.07452 -1.16831 0.00173 -3.13626 0.00014 -3.12444 -0.00122 3.13670 2.42094 -0.74105 -1.76951 1.35168 0.29628 -2.86571 -1.21420 1.92339 0.80908 -2.33651 2.93628 -0.20931 3.13083 -0.00689 -0.00683 3.13863 -3.13182 0.00245 0.00584 3.14011 -0.00036 3.14044 3.13740 -0.00499 0.00230 3.13875 -3.13200 0.00445 -0.06092 3.09192 -3.10433 0.04851 -3.08049 0.06082 -0.03694 3.10438 -3.13450 0.00885 0.00788 -3.13195 3.13354 -0.00981 -0.00290 3.13693 3.12652 -0.01657 -0.02622 3.11387 0.00365 -3.13380 -3.13766 0.00807 3.13720 -0.00903 -0.00289 3.13407 -3.12615 0.02011 0.01130 -3.12563 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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0.00006 -0.00001 0.00008 -0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00007 -0.00008 0.00010 -0.00008 0.00018 0.00000 0.00005 0.00011 -0.00003 0.00003 0.00000 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00017 -0.00012 0.00000 0.00005 0.00004 0.00007 -0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00005 -0.00004 -0.00008 -0.00007 0.00005 0.00007 0.00007 0.00005 0.00011 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00005 -0.00001 -0.00000 0.00001 -0.00004 -0.00000 -0.00001 -0.00006 0.00006 0.00002 -0.00001 -0.00002 0.00002 -0.00008 0.00004 -0.00003 0.00003 0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00007 -0.00035 -0.00054 0.00001 -0.00004 0.00037 0.00038 0.00031 0.00043 0.00045 0.00038 -0.00000 -0.00004 -0.00006 -0.00010 -0.00019 0.00003 0.00006 0.00004 0.00007 -0.00000 0.00004 0.00008 -0.00007 0.00000 0.00014 -0.00007 0.00016 -0.00004 0.00017 -0.00003 -0.00009 -0.00008 -0.00007 -0.00006 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00012 -0.00002 0.00014 -0.00001 0.00001 0.00007 -0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00015 -0.00010 0.00000 0.00004 0.00003 0.00006 -0.00003 -0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00006 -0.00006 3.32072 3.34201 3.33383 3.49459 3.34747 2.56822 2.74411 2.54592 2.39717 2.64226 2.49505 2.50050 2.57627 2.89060 2.06289 2.06254 2.84430 2.06371 2.05790 2.64503 2.64143 2.62991 2.05029 2.63438 2.04589 2.65097 2.65003 2.63070 2.04638 2.62619 2.04633 2.03777 2.62696 2.62491 2.04777 2.62644 2.04411 2.62824 2.04573 2.03950 1.77332 2.10963 1.91514 2.25841 2.15611 1.79182 1.79861 1.96601 1.88538 1.89694 1.90301 1.92752 1.88274 1.97988 1.80029 1.87993 1.94597 1.95465 1.89490 2.10334 1.95720 2.22246 2.10450 2.10638 2.07231 2.11363 2.09165 2.07789 2.11189 2.08940 2.08187 2.11275 2.11019 2.05598 2.07292 2.10587 2.10440 2.07445 2.10351 2.10521 1.91933 2.14425 2.21947 2.08717 2.07218 2.12379 2.11958 2.06963 2.09398 2.08022 2.08184 2.12112 2.07060 2.09971 2.11287 2.07564 2.10124 2.10630 2.07658 2.08679 2.11981 1.99987 2.12771 2.15560 -1.19986 2.97569 0.97374 -0.23134 2.89124 3.14004 -0.00159 -1.07854 3.10173 1.06332 2.06309 -0.03982 -2.07823 0.00091 3.12632 -3.14072 -0.01531 2.98565 -0.13380 2.07458 -1.16827 0.00179 -3.13626 0.00018 -3.12436 -0.00129 3.13671 2.42108 -0.74111 -1.76935 1.35164 0.29645 -2.86574 -1.21429 1.92331 0.80902 -2.33657 2.93629 -0.20930 3.13085 -0.00689 -0.00682 3.13862 -3.13184 0.00248 0.00583 3.14015 -0.00036 3.14042 3.13742 -0.00499 0.00231 3.13875 -3.13204 0.00441 -0.06080 3.09189 -3.10419 0.04851 -3.08049 0.06089 -0.03695 3.10443 -3.13451 0.00885 0.00790 -3.13193 3.13354 -0.00981 -0.00290 3.13693 3.12638 -0.01667 -0.02622 3.11392 0.00368 -3.13375 -3.13769 0.00807 3.13722 -0.00902 -0.00291 3.13404 -3.12618 0.02008 0.01124 -3.12569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001456 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.913321e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7572 1.7685 1.7642 1.8492 1.7713 1.359 1.4521 1.3473 1.2685 1.3982 1.3203 1.3232 1.3633 1.5297 1.0916 1.0914 1.5051 1.0921 1.089 1.3997 1.3978 1.3917 1.085 1.3941 1.0826 1.4028 1.4023 1.3921 1.0829 1.3897 1.0829 1.0783 1.3901 1.389 1.0836 1.3899 1.0817 1.3908 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.6063 120.8736 109.7298 129.3966 123.5384 102.664 103.053 112.6478 108.021 108.6857 109.0349 110.4404 107.8715 113.4433 103.1467 107.7139 111.4944 111.9924 108.5682 120.5118 112.1407 127.3372 120.5796 120.6864 118.7337 121.1021 119.843 119.0545 121.0028 119.7144 119.2815 121.0511 120.9058 117.799 118.7709 120.6572 120.5718 118.8583 120.5213 120.6197 109.9692 122.8563 127.1671 119.5868 118.7274 121.6828 121.4433 118.5811 119.9756 119.1893 119.2817 121.529 118.6389 120.3037 121.0573 118.9263 120.3914 120.6819 118.98 119.5656 121.4538 114.5839 121.9091 123.5066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -68.7457 170.4965 55.7955 -13.2351 165.6863 179.9103 -0.0887 -61.8173 177.6943 60.9059 118.1815 -2.3069 -119.0953 0.0521 179.1275 -179.9468 -0.8715 171.0758 -7.6676 118.8614 -66.9392 0.0989 -179.6945 0.0081 -179.0172 -0.0699 179.7198 138.7099 -42.4589 -101.3857 77.4456 16.9758 -164.1929 -69.5685 110.2019 46.3571 -133.8724 168.2367 -11.9928 179.3835 -0.395 -0.3914 179.8301 -179.4399 0.1405 0.3348 179.9151 -0.0206 179.9341 179.7597 -0.2856 0.1318 179.8371 -179.4503 0.255 -3.4906 177.1539 -177.8648 2.7797 -176.4993 3.485 -2.1165 177.8678 -179.5935 0.5073 0.4518 -179.4474 179.5386 -0.5623 -0.1664 179.7327 179.1366 -0.9492 -1.5025 178.4117 0.2094 -179.5538 -179.7747 0.4621 179.7481 -0.5176 -0.1654 179.5689 -179.115 1.1522 0.6474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0531398681 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.567084 0.000000 5.371791 8.071680 0.000000 5.006370 6.888721 8.409762 0.000000 4.000977 8.114613 5.914274 3.926659 0.000000 2.959442 6.237732 5.897556 2.619539 2.951748 0.000000 3.415373 9.118583 6.235728 4.314682 1.334515 3.336113 0.000000 4.442917 9.325678 4.929049 6.044346 2.165997 4.540126 2.239553 0.000000 4.516154 7.297672 6.728450 2.708343 1.435550 2.497934 2.407637 3.567508 0.000000 5.133115 6.010756 8.511675 1.819177 5.205446 2.840431 5.558120 7.158758 4.120318 0.000000 3.798641 6.615245 6.723533 1.751598 2.458748 1.258905 3.007629 4.458701 1.515890 2.751470 0.000000 5.613571 4.511680 8.013510 2.764353 5.504365 3.023378 6.121149 7.334715 4.415657 1.499445 3.161123 0.000000 6.798628 3.985186 8.658583 3.280248 5.988095 3.987253 6.807243 7.868381 4.749198 2.513899 3.828321 1.392072 0.000000 5.249558 3.986068 7.170518 3.815858 5.792266 3.048822 6.372022 7.335208 4.965235 2.510895 3.675027 1.390133 2.392678 0.000000 2.694340 6.259935 4.514129 3.939772 2.879350 1.385125 3.324160 3.847564 2.978103 4.131216 2.337305 4.001972 4.864722 3.637362 0.000000 7.539299 2.700303 8.547622 4.543451 6.669922 4.769214 7.621914 8.357627 5.532536 3.792386 4.765861 2.418101 1.385266 2.773314 5.339433 0.000000 6.168807 2.699784 7.024047 4.949278 6.495781 4.013619 7.235234 7.855995 5.723006 3.792052 4.645093 2.418412 2.773918 1.387137 4.243872 2.412107 0.000000 4.562453 8.266033 5.127045 5.119937 1.337395 3.799908 2.189419 1.309248 2.505857 6.273229 3.548493 6.338416 6.731871 6.445814 3.253528 7.189737 6.922851 0.000000 1.724075 7.355572 3.976953 4.949443 3.390653 2.416253 3.361475 3.713625 3.931001 5.097078 3.391964 5.143223 6.145705 4.628866 1.394928 6.634436 5.250137 3.605835 0.000000 3.979156 5.436764 3.983425 4.643340 3.355112 2.419132 4.166685 4.074734 3.389471 4.800585 3.090252 4.257107 4.807419 3.783704 1.394451 4.934496 3.937038 3.298878 2.391063 0.000000 7.248550 1.733538 7.751223 5.231911 6.890021 4.764528 7.802661 8.339037 5.962426 4.277393 5.101382 2.778187 2.389689 2.389096 5.052538 1.386755 1.384475 7.267317 6.223319 4.518492 0.000000 2.689207 7.741142 2.692950 6.253315 4.158876 3.687759 4.174130 3.779869 4.925254 6.378565 4.621840 6.244270 7.160786 5.559574 2.424313 7.448702 5.913904 3.928200 1.384140 2.773360 6.866251 0.000000 4.492566 5.919849 2.701159 6.011867 4.139260 3.687241 4.859982 4.151100 4.507821 6.137238 4.404684 5.523806 6.035395 4.861580 2.421256 5.963799 4.763344 3.658871 2.768897 1.383419 5.345000 2.410833 0.000000 3.972127 7.089182 1.731193 6.689006 4.470597 4.166438 4.844294 3.990092 5.151261 6.808759 5.016136 6.392073 7.100492 5.646596 2.783000 7.146861 5.693443 3.938605 2.385162 2.387421 6.474351 1.384628 1.384852 0.000000 3.708700 9.748337 5.646705 5.570704 2.061335 4.237041 1.308012 1.349507 3.439905 6.717681 4.127012 7.153986 7.841398 7.234290 3.817946 8.526643 7.969791 2.076937 3.515961 4.478239 8.572360 3.903951 4.806143 4.529697 0.000000 5.293277 6.684518 6.673613 3.191942 2.064967 2.989931 3.293661 3.893958 1.091457 4.453442 2.140588 4.417159 4.470563 4.954800 3.279224 5.039406 5.479225 2.635365 4.408107 3.230920 5.502759 5.239503 4.294793 5.176478 4.113666 0.000000 5.186022 8.045887 7.759614 2.668155 2.068765 3.319749 2.712996 4.133965 1.092039 4.371424 2.150065 4.895125 5.127442 5.661521 3.994362 6.040302 6.505794 3.189347 4.860901 4.477419 6.658630 5.901223 5.594093 6.203067 3.838120 1.750754 0.000000 6.052387 6.506183 9.600173 2.338325 6.097985 3.906289 6.404348 8.117128 4.937642 1.091805 3.680318 2.154372 2.810696 3.268325 5.217705 4.136864 4.464227 7.221515 6.152169 5.874146 4.797857 7.449361 7.214593 7.899528 7.617229 5.260680 5.001737 0.000000 4.408047 6.495136 8.218118 2.405823 5.284161 2.684010 5.420103 7.078362 4.434094 1.088813 2.947490 2.155558 3.421384 2.620464 3.912341 4.572707 4.005651 6.354088 4.624928 4.804494 4.789996 5.926333 6.062625 6.531218 6.518754 4.934330 4.765701 1.759075 0.000000 7.328651 4.830878 9.442160 3.104462 6.131445 4.477895 6.945622 8.135940 4.772528 2.724542 4.022548 2.150400 1.083345 3.379682 5.485843 2.130673 3.857184 6.963195 6.782479 5.501164 3.366889 7.866110 6.778993 7.850990 8.058515 4.498725 4.923578 2.731937 3.779911 0.000000 4.504541 4.832727 6.855473 4.051369 5.782540 2.866569 6.160008 7.187414 5.148307 2.716240 3.754903 2.145300 3.377323 1.081949 3.377146 3.855210 2.133101 6.458605 4.091435 3.809493 3.365922 5.041261 4.801682 5.335155 6.966321 5.327358 5.875434 3.524543 2.368724 4.280626 0.000000 8.510768 2.850854 9.258301 5.212038 7.274902 5.670904 8.311542 8.960480 6.090681 4.656653 5.519683 3.396315 2.143758 3.854923 6.216670 1.081614 3.393380 7.734905 7.550296 5.696372 2.150587 8.322195 6.664638 7.922289 9.209869 5.467608 6.509330 4.875082 5.526225 2.451547 4.936824 0.000000 6.241225 2.852785 6.590936 5.829012 6.982714 4.506479 7.666048 8.106358 6.390419 4.654434 5.328395 3.395570 3.855480 2.144477 4.462912 3.394413 1.081579 7.282310 5.261311 4.081182 2.149604 5.719266 4.631704 5.431376 8.268860 6.168812 7.258255 5.363525 4.676511 4.938751 2.454171 4.290315 0.000000 5.343349 7.746479 5.045499 5.447710 2.127955 4.181067 3.215249 2.139985 2.842703 6.532036 3.920915 6.371440 6.578090 6.456591 3.565753 6.852387 6.737156 1.078705 4.136247 3.175368 6.917793 4.318489 3.414421 3.975923 3.135612 2.528984 3.573731 7.480979 6.738916 6.826292 6.613616 7.293471 7.093324 0.000000 4.834660 4.660266 4.836726 4.350974 3.634495 2.647710 4.653774 4.674245 3.285127 4.505035 3.027400 3.752514 4.028919 3.450151 2.142399 4.035297 3.454592 3.664669 3.373384 1.082694 3.745820 3.855881 2.135696 3.368323 5.125673 2.843013 4.312830 5.517358 4.743805 4.697794 3.783034 4.709190 3.793956 3.325143 0.000000 2.831506 8.713710 2.844165 7.075881 4.879461 4.556528 4.647395 4.190421 5.778172 7.189001 5.486956 7.159338 8.148125 6.443081 3.400805 8.471494 6.834677 4.623507 2.142178 3.854599 7.856014 1.081249 3.392989 2.150091 4.186330 6.184201 6.688055 8.233064 6.627954 8.850435 5.813496 9.367956 6.566573 5.115690 4.937099 0.000000 5.573423 5.620593 2.858340 6.693474 4.854257 4.555390 5.715923 4.781039 5.139483 6.803026 5.160362 6.011101 6.319257 5.340579 3.396740 6.023705 4.979544 4.218055 3.849954 2.138883 5.348649 3.392991 1.081163 2.150482 5.618332 4.716980 6.204174 7.850249 6.841527 7.069414 5.435982 6.596652 4.798119 3.712158 2.455867 4.290382 0.000000 3.834232 10.674013 6.007304 6.338810 3.101657 4.998108 2.089226 2.140899 4.424630 7.429591 4.980030 7.967183 8.747396 7.999430 4.574138 9.475129 8.786080 3.117858 3.992197 5.340423 9.479261 4.258532 5.561665 5.055377 1.078904 5.165346 4.731910 8.300229 7.113682 8.973409 7.620570 10.198461 9.028314 4.147887 6.076596 4.271438 6.409289 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2163347 0.1284100 0.0978343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.952336 0.000000 5.426034 9.003575 0.000000 5.084916 6.989899 8.487511 0.000000 4.086278 8.764178 6.015752 3.923016 0.000000 3.010964 6.580935 5.954367 2.651140 2.998019 0.000000 3.640737 9.744597 6.525919 4.253447 1.359040 3.447324 0.000000 4.472146 10.275378 5.176453 6.054064 2.187146 4.621082 2.258221 0.000000 4.613265 7.733857 6.728294 2.742244 1.452117 2.510539 2.445609 3.605511 0.000000 5.135659 6.058354 8.667556 1.849229 5.259202 2.896774 5.543818 7.234255 4.202410 0.000000 3.880870 6.923889 6.769586 1.771346 2.481766 1.268536 3.049202 4.508447 1.529661 2.806302 0.000000 5.737959 4.553296 8.359026 2.810648 5.757116 3.204107 6.320963 7.672803 4.624821 1.505137 3.323411 0.000000 7.047887 4.023768 9.239615 3.409219 6.490361 4.311210 7.201183 8.491714 5.193429 2.523508 4.161093 1.399689 0.000000 5.333024 4.025785 7.446032 3.802505 5.947901 3.125603 6.542843 7.605235 5.035641 2.523212 3.716716 1.397785 2.407079 0.000000 2.736799 6.799377 4.557392 3.980824 2.950515 1.398219 3.521054 3.984526 2.973492 4.219483 2.350343 4.252601 5.299593 3.794090 0.000000 7.862994 2.732553 9.304511 4.663983 7.290277 5.133493 8.145756 9.170979 6.030293 3.808719 5.122330 2.430716 1.391686 2.790774 5.863683 0.000000 6.358917 2.731847 7.510162 4.962765 6.809479 4.180212 7.566971 8.351449 5.895543 3.809675 4.767001 2.429928 2.788918 1.394055 4.537484 2.427489 0.000000 4.551334 9.138878 5.181495 5.157090 1.347252 3.839885 2.213209 1.323209 2.531223 6.379485 3.585129 6.681026 7.380080 6.674499 3.298567 8.003019 7.353427 0.000000 1.757222 7.885807 4.013608 5.001873 3.473770 2.438539 3.618828 3.833551 3.961093 5.150510 3.428791 5.348073 6.519919 4.765665 1.402847 7.106019 5.526798 3.615414 0.000000 4.026770 6.180163 4.020750 4.681984 3.421739 2.436336 4.354469 4.272890 3.336032 4.949409 3.085091 4.597445 5.382220 4.020038 1.402325 5.645978 4.355375 3.381265 2.401963 0.000000 7.543462 1.768479 8.476883 5.295990 7.415508 5.057452 8.290309 9.088310 6.326020 4.289931 5.359124 2.784838 2.395775 2.396838 5.514644 1.392116 1.389725 7.973008 6.652315 5.166241 0.000000 2.714494 8.404400 2.723945 6.309442 4.249081 3.716327 4.458196 3.949616 4.943178 6.456444 4.657588 6.489159 7.597474 5.740173 2.439041 8.011781 6.262691 3.942910 1.390128 2.788181 7.394243 0.000000 4.539102 6.801944 2.732744 6.055548 4.212979 3.711650 5.085503 4.391017 4.457250 6.290741 4.408149 5.872759 6.630609 5.122094 2.434795 6.729536 5.235892 3.736569 2.782096 1.389048 6.068077 2.425575 0.000000 4.004546 7.904081 1.764151 6.736056 4.551483 4.190229 5.107423 4.215428 5.129096 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3.413110 2.155544 3.873663 6.809146 1.082902 3.407087 8.710902 8.093314 6.495997 2.155035 8.973984 7.543082 8.714563 9.985583 6.275440 6.946021 4.836863 5.542621 2.470827 4.956279 0.000000 6.409683 2.871911 7.026588 5.821683 7.227692 4.610702 7.974222 8.547506 6.480403 4.678309 5.388864 3.411395 3.871788 2.156228 4.679176 3.407769 1.082874 7.625118 5.488630 4.392712 2.153358 6.021907 5.019730 5.801805 8.689189 6.212282 7.277158 5.426704 4.714935 4.956726 2.473550 4.299885 0.000000 5.246456 8.690647 4.908136 5.524452 2.134080 4.175533 3.239084 2.153548 2.862154 6.683233 3.947902 6.756013 7.320041 6.681193 3.507744 7.772622 7.170400 1.078342 4.017253 3.140706 7.686196 4.166768 3.330627 3.832965 3.161409 2.535931 3.587654 7.629783 6.722509 7.660405 6.531967 8.414049 7.401902 0.000000 4.878810 5.447130 4.879123 4.371564 3.671717 2.651337 4.778905 4.855146 3.189846 4.680511 2.992896 4.132126 4.678062 3.704180 2.143537 4.838249 3.896412 3.755504 3.381729 1.083635 4.460915 3.871739 2.146585 3.380056 5.319694 2.630675 4.178636 5.723336 4.816038 5.358839 3.757509 5.602704 4.096629 3.351218 0.000000 2.846093 9.350180 2.869675 7.134172 4.967233 4.586111 4.937396 4.327821 5.809763 7.246315 5.529436 7.376543 8.546654 6.606206 3.416087 8.994702 7.160252 4.615985 2.149421 3.869871 8.350050 1.081698 3.407847 2.157077 4.521389 6.069255 6.779420 8.252480 6.583577 9.263460 5.773889 9.979261 6.858987 4.944053 4.953421 0.000000 5.621525 6.646875 2.877684 6.739086 4.920427 4.584044 5.923243 5.032722 5.072855 6.987349 5.160509 6.398229 6.977979 5.634309 3.414267 6.885198 5.506325 4.308601 3.864611 2.150081 6.169066 3.405955 1.082553 2.154722 5.917265 4.500962 6.108680 8.062829 6.920124 7.750209 5.458492 7.596009 5.233465 3.658272 2.478150 4.302489 0.000000 4.079144 11.487421 6.510575 6.278259 3.133330 5.137396 2.101063 2.155888 4.472082 7.411537 5.037672 8.206954 9.189449 8.249333 4.834246 10.095390 9.242373 3.144781 4.338413 5.633017 10.100192 4.706129 5.939152 5.499992 1.079255 5.200926 4.765502 8.155164 6.998615 9.401589 7.687369 10.924143 9.489145 4.174364 6.301959 4.751413 6.778100 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192336 0.1123342 0.0879670 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= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2720.4779847221 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485502615 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 685 A 660 A 660 1069 685 105 105 2781.4027377681 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0527762251 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 685 A 660 A 660 1069 685 105 105 2742.7569635347 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0523775560 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 685 A 660 A 660 1069 685 105 105 2714.2462534400 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0501066439 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 685 A 660 A 660 1069 685 105 105 2715.8849750819 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490853268 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 685 A 660 A 660 1069 685 105 105 2734.3707704629 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0504933631 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 685 A 660 A 660 1069 685 105 105 2742.4391338388 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0507080507 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 685 A 660 A 660 1069 685 105 105 2735.6355281317 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0504772177 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 685 A 660 A 660 1069 685 105 105 2733.3977256096 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0506343314 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 685 A 660 A 660 1069 685 105 105 2732.1637569971 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0506455657 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 685 A 660 A 660 1069 685 105 105 2730.9003585201 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505757787 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 685 A 660 A 660 1069 685 105 105 2728.9533598470 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0504912535 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 685 A 660 A 660 1069 685 105 105 2729.9551158670 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505411983 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 685 A 660 A 660 1069 685 105 105 2730.3723275333 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505637759 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 685 A 660 A 660 1069 685 105 105 2730.3196209224 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505606206 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.88D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20591528823 -2653.41436236661 -0.208447078379 -2653.74576330612 -0.331400939514 -2653.77470470815 -0.028941402030 -2653.80289822903 -0.028193520880 -2653.80353943184 -0.000641202804 -2653.80367423879 -0.000134806957 -2653.80368426911 -0.000010030314 -2653.80368540591 -0.000001136800 -2653.80368561238 -0.000000206472 -2653.80368562291 -0.000000010527 -2653.80368562422 -0.000000001311 -2653.80368562459 -0.000000000376 -2653.80368562452 0.000000000073 -2653.80368562462 -0.000000000102 -2653.80368562461 0.000000000013 -2653.80368562 16 2.647010221118e+03 -1.185595264886e+04 3.758039311146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. 1.95919596e+00 -1.13401215e+00 -9.47421969e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000124831 -0.007002383 0.013753800 0.002658594 0.012001776 -0.008830045 -0.009288277 0.011645445 -0.000899991 0.001387520 -0.012747259 -0.001613504 0.006722861 0.000399310 -0.009558273 0.004102489 0.003741797 0.006078657 0.003386849 -0.011192563 0.013344694 -0.013137739 0.007441589 -0.000381682 0.004402346 -0.004041928 -0.006536446 0.005678770 0.001308387 0.005150646 -0.000940232 -0.004300209 -0.004114503 0.001606417 -0.000927875 0.001803452 0.001311196 -0.003839924 -0.002318022 -0.000851147 0.001362813 0.004749711 -0.000196306 0.001796500 -0.001160064 0.001727204 -0.001785835 -0.004704704 -0.000959045 0.004154997 0.003003299 0.003172428 0.005774601 -0.015326436 -0.000759458 0.004593059 -0.004309397 0.002690358 0.001161487 -0.005026961 -0.001430819 -0.005788643 0.004214193 -0.003124739 0.001651868 0.004182633 0.001534623 0.001724307 -0.004799030 0.004251313 -0.005572575 0.000733473 -0.012798535 -0.002083344 0.012567016 -0.000210522 0.001372907 -0.000002664 -0.000544538 -0.000656127 0.000692980 0.000488682 -0.000986719 -0.000754717 -0.000884557 0.000455060 0.000197055 0.000076598 -0.001126587 -0.000017715 -0.000625009 -0.000314932 0.000795947 0.000482488 0.000503247 -0.001138593 0.000024919 0.001291160 -0.000207277 0.000754997 0.000135588 0.000316379 0.000518358 -0.001235639 -0.000092908 -0.000421939 0.000056586 0.000386591 -0.000578752 0.001023294 -0.000710375 -0.000102566 0.000006764 0.000532782 0.015326436 0.004911630 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80873783672 -2653.80874271546 -0.000004878740 -2653.80874272286 -0.000000007401 -2653.80874278195 -0.000000059089 -2653.80874278688 -0.000000004929 -2653.80874278782 -0.000000000945 -2653.80874278772 0.000000000100 -2653.80874278812 -0.000000000396 -2653.80874278807 0.000000000047 -2653.80874278800 0.000000000071 -2653.80874279 10 2.646220177524e+03 -1.172147254605e+04 3.691182546358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT194365.300S Thu Jul 22 21:03:54 2021 1.78355347e+00 -9.42556924e-01 -1.07436333e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8087428 2.357E-9 9.952E-6 -10.3394047,0.5387283,9.8006764,-8.2421736,6.4021079,6.5015139 C01 [X(C17H13Cl3N4S1)] 1.4505528 -0.9984232 -1.4569766 0.000002688 -0.000007951 0.000009013 0.000007341 0.000016896 -0.000001581 -0.000007408 0.000011413 0.000004967 0.000005969 -0.000022556 -0.000021748 -0.000001251 0.000022471 -0.000018761 0.000002519 -0.000003634 0.000005995 -0.000015625 -0.000005141 0.000007941 -0.000012157 -0.000003564 -0.000012590 0.000009633 0.000003586 -0.000015072 0.000009538 0.000003167 0.000015603 -0.000037776 0.000016919 0.000003753 -0.000005511 0.000009958 -0.000002797 -0.000001456 -0.000000510 -0.000000998 -0.000002659 -0.000004535 -0.000006139 -0.000005908 -0.000004016 0.000013687 0.000004485 0.000010900 -0.000005986 0.000006321 0.000005028 0.000002447 0.000012998 -0.000009564 0.000006301 -0.000001899 -0.000008347 -0.000023066 0.000003119 0.000011973 -0.000004647 -0.000010296 -0.000026183 0.000028960 -0.000009440 0.000006540 0.000004739 0.000000238 0.000004695 0.000004425 0.000021844 -0.000022374 0.000008508 0.000016981 0.000001958 -0.000001925 0.000008907 0.000002433 -0.000000429 0.000001126 -0.000000187 -0.000009028 -0.000001342 -0.000005146 -0.000003342 -0.000003023 -0.000003899 -0.000006208 0.000001276 0.000001563 -0.000001157 0.000000760 -0.000004137 0.000007960 0.000002024 0.000001010 0.000005398 0.000000462 -0.000002102 0.000007032 0.000000041 0.000007763 -0.000001180 0.000000093 0.000002315 0.000001512 0.000000811 -0.000005951 0.000001772 -0.000000175 0.000001890 0.000004492 -0.000003248 -0.000002680 -0.000007850 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-332 PAULAPLA Optimization imibenconazole_cis CONF33 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF33 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/imibenconazole_cis/octanol/CONF33/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7572 1.7685 1.7642 1.8492 1.7713 1.359 1.4521 1.3473 1.2685 1.3982 1.3203 1.3232 1.3633 1.5297 1.0916 1.0914 1.5051 1.0921 1.089 1.3997 1.3978 1.3917 1.085 1.3941 1.0826 1.4028 1.4023 1.3921 1.0829 1.3897 1.0829 1.0783 1.3901 1.389 1.0836 1.3899 1.0817 1.3908 1.0826 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.6063 120.8736 109.7298 129.3966 123.5384 102.664 103.053 112.6478 108.021 108.6857 109.0349 110.4404 107.8715 113.4433 103.1467 107.7139 111.4944 111.9924 108.5682 120.5118 112.1407 127.3372 120.5796 120.6864 118.7337 121.1021 119.843 119.0545 121.0028 119.7144 119.2815 121.0511 120.9058 117.799 118.7709 120.6572 120.5718 118.8583 120.5213 120.6197 109.9692 122.8563 127.1671 119.5868 118.7274 121.6828 121.4433 118.5811 119.9756 119.1893 119.2817 121.529 118.6389 120.3037 121.0573 118.9263 120.3914 120.6819 118.98 119.5656 121.4538 114.5839 121.9091 123.5066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -68.7457 170.4965 55.7955 -13.2351 165.6863 179.9103 -0.0887 -61.8173 177.6943 60.9059 118.1815 -2.3069 -119.0953 0.0521 179.1275 -179.9468 -0.8715 171.0758 -7.6676 118.8614 -66.9392 0.0989 -179.6945 0.0081 -179.0172 -0.0699 179.7198 138.7099 -42.4589 -101.3857 77.4456 16.9758 -164.1929 -69.5685 110.2019 46.3571 -133.8724 168.2367 -11.9928 179.3835 -0.395 -0.3914 179.8301 -179.4399 0.1405 0.3348 179.9151 -0.0206 179.9341 179.7597 -0.2856 0.1318 179.8371 -179.4503 0.255 -3.4906 177.1539 -177.8648 2.7797 -176.4993 3.485 -2.1165 177.8678 -179.5935 0.5073 0.4518 -179.4474 179.5386 -0.5623 -0.1664 179.7327 179.1366 -0.9492 -1.5025 178.4117 0.2094 -179.5538 -179.7747 0.4621 179.7481 -0.5176 -0.1654 179.5689 -179.115 1.1522 0.6474 -179.0853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00266 0.00323 0.00444 0.00714 0.00850 0.01054 0.01502 0.01636 0.01704 0.01710 0.01749 0.01784 0.02022 0.02189 0.02216 0.02363 0.02447 0.02539 0.02561 0.02596 0.02669 0.02691 0.02865 0.02903 0.02922 0.02986 0.03475 0.03665 0.04835 0.05023 0.05254 0.05787 0.07063 0.07279 0.08671 0.09142 0.09164 0.10874 0.11190 0.11241 0.11466 0.11670 0.11694 0.11826 0.12181 0.12483 0.12610 0.13258 0.14385 0.15157 0.15430 0.15548 0.16395 0.17253 0.17744 0.17958 0.18357 0.18642 0.19042 0.19296 0.19779 0.20138 0.20668 0.21087 0.21365 0.23340 0.24410 0.24862 0.24923 0.25335 0.25453 0.27145 0.29159 0.31045 0.31503 0.32667 0.33778 0.33857 0.34572 0.34649 0.35474 0.35644 0.35946 0.36080 0.36127 0.36148 0.36392 0.36896 0.37024 0.37274 0.37322 0.40347 0.40942 0.41695 0.41741 0.44026 0.44540 0.45934 0.46043 0.46238 0.46463 0.46953 0.50003 0.50377 0.50651 0.53441 0.55935 0.76925 Angle between quadratic step and forces= 68.15 degrees. 1 2 0.00080829 0.00000022 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 R39 R40 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 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 3.32067 3.34194 3.33376 3.49454 3.34736 2.56821 2.74410 2.54594 2.39719 2.64225 2.49506 2.50050 2.57627 2.89064 2.06290 2.06253 2.84430 2.06371 2.05791 2.64503 2.64143 2.62990 2.05029 2.63438 2.04589 2.65100 2.65001 2.63072 2.04639 2.62620 2.04634 2.03777 2.62696 2.62492 2.04777 2.62645 2.04411 2.62825 2.04573 2.03950 1.77336 2.10964 1.91515 2.25840 2.15615 1.79182 1.79861 1.96608 1.88532 1.89692 1.90302 1.92755 1.88271 1.97996 1.80025 1.87996 1.94594 1.95464 1.89487 2.10333 1.95723 2.22245 2.10451 2.10637 2.07229 2.11363 2.09166 2.07789 2.11190 2.08941 2.08185 2.11274 2.11020 2.05598 2.07294 2.10587 2.10438 2.07447 2.10349 2.10521 1.91932 2.14425 2.21948 2.08718 2.07218 2.12377 2.11958 2.06963 2.09397 2.08025 2.08186 2.12108 2.07064 2.09970 2.11285 2.07566 2.10123 2.10630 2.07659 2.08681 2.11977 1.99987 2.12772 2.15560 -1.19984 2.97573 0.97382 -0.23100 2.89177 3.14003 -0.00155 -1.07892 3.10135 1.06301 2.06266 -0.04026 -2.07861 0.00091 3.12636 -3.14066 -0.01521 2.98584 -0.13382 2.07452 -1.16831 0.00173 -3.13626 0.00014 -3.12444 -0.00122 3.13670 2.42094 -0.74105 -1.76951 1.35168 0.29628 -2.86571 -1.21420 1.92339 0.80908 -2.33651 2.93628 -0.20931 3.13083 -0.00689 -0.00683 3.13863 -3.13182 0.00245 0.00584 3.14011 -0.00036 3.14044 3.13740 -0.00499 0.00230 3.13875 -3.13200 0.00445 -0.06092 3.09192 -3.10433 0.04851 -3.08049 0.06082 -0.03694 3.10438 -3.13450 0.00885 0.00788 -3.13195 3.13354 -0.00981 -0.00290 3.13693 3.12652 -0.01657 -0.02622 3.11387 0.00365 -3.13380 -3.13766 0.00807 3.13720 -0.00903 -0.00289 3.13407 -3.12615 0.02011 0.01130 -3.12563 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 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0.80892 -2.33672 2.93625 -0.20939 3.13079 -0.00698 -0.00684 3.13858 -3.13177 0.00260 0.00585 3.14022 -0.00036 3.14041 3.13743 -0.00499 0.00231 3.13875 -3.13209 0.00435 -0.06076 3.09186 -3.10412 0.04850 -3.08046 0.06091 -0.03695 3.10442 -3.13448 0.00888 0.00794 -3.13190 3.13352 -0.00984 -0.00291 3.13692 3.12632 -0.01673 -0.02621 3.11392 0.00369 -3.13373 -3.13767 0.00810 3.13720 -0.00902 -0.00293 3.13404 -3.12617 0.02007 0.01123 -3.12571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.002776 0.000808 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.537219e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.3196209224 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505606206 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.952336 0.000000 5.426034 9.003575 0.000000 5.084916 6.989899 8.487511 0.000000 4.086278 8.764178 6.015752 3.923016 0.000000 3.010964 6.580935 5.954367 2.651140 2.998019 0.000000 3.640737 9.744597 6.525919 4.253447 1.359040 3.447324 0.000000 4.472146 10.275378 5.176453 6.054064 2.187146 4.621082 2.258221 0.000000 4.613265 7.733857 6.728294 2.742244 1.452117 2.510539 2.445609 3.605511 0.000000 5.135659 6.058354 8.667556 1.849229 5.259202 2.896774 5.543818 7.234255 4.202410 0.000000 3.880870 6.923889 6.769586 1.771346 2.481766 1.268536 3.049202 4.508447 1.529661 2.806302 0.000000 5.737959 4.553296 8.359026 2.810648 5.757116 3.204107 6.320963 7.672803 4.624821 1.505137 3.323411 0.000000 7.047887 4.023768 9.239615 3.409219 6.490361 4.311210 7.201183 8.491714 5.193429 2.523508 4.161093 1.399689 0.000000 5.333024 4.025785 7.446032 3.802505 5.947901 3.125603 6.542843 7.605235 5.035641 2.523212 3.716716 1.397785 2.407079 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10.044959 3.288505 6.689301 4.824750 7.351912 8.793158 5.310223 2.728478 4.412057 2.155851 1.084969 3.393394 5.938178 2.140216 3.873864 7.673953 7.172351 6.090884 3.377013 8.318561 7.392192 8.396164 8.556835 5.245456 5.331725 2.638170 3.774580 0.000000 4.436171 4.874590 6.890648 3.980600 5.714994 2.743188 6.153369 7.197808 5.027201 2.725652 3.631634 2.150840 3.390664 1.082637 3.288249 3.873394 2.142859 6.414364 4.012839 3.770775 3.376720 4.998318 4.794044 5.316699 7.000298 5.166944 5.752443 3.603442 2.398595 4.292022 0.000000 8.888751 2.871275 10.142422 5.368851 8.019181 6.084068 8.930769 9.928297 6.700184 4.678019 5.941409 3.413110 2.155544 3.873663 6.809146 1.082902 3.407087 8.710902 8.093314 6.495997 2.155035 8.973984 7.543082 8.714563 9.985583 6.275440 6.946021 4.836863 5.542621 2.470827 4.956279 0.000000 6.409683 2.871911 7.026588 5.821683 7.227692 4.610702 7.974222 8.547506 6.480403 4.678309 5.388864 3.411395 3.871788 2.156228 4.679176 3.407769 1.082874 7.625118 5.488630 4.392712 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9.263460 5.773889 9.979261 6.858987 4.944053 4.953421 0.000000 5.621525 6.646875 2.877684 6.739086 4.920427 4.584044 5.923243 5.032722 5.072855 6.987349 5.160509 6.398229 6.977979 5.634309 3.414267 6.885198 5.506325 4.308601 3.864611 2.150081 6.169066 3.405955 1.082553 2.154722 5.917265 4.500962 6.108680 8.062829 6.920124 7.750209 5.458492 7.596009 5.233465 3.658272 2.478150 4.302489 0.000000 4.079144 11.487421 6.510575 6.278259 3.133330 5.137396 2.101063 2.155888 4.472082 7.411537 5.037672 8.206954 9.189449 8.249333 4.834246 10.095390 9.242373 3.144781 4.338413 5.633017 10.100192 4.706129 5.939152 5.499992 1.079255 5.200926 4.765502 8.155164 6.998615 9.401589 7.687369 10.924143 9.489145 4.174364 6.301959 4.751413 6.778100 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192336 0.1123342 0.0879670 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.88D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874278824 -2653.80874278827 -0.000000000031 -2653.80874279 2 2.646220177778e+03 -1.172147254658e+04 3.691182546627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11710 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.81D+02 6.46D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 6.78D+01 1.23D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.00D-01 5.69D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.45D-03 3.86D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.32D-05 2.59D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.93D-08 1.24D-05. 67 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 5.05D-11 5.47D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 6.77D-14 2.60D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.08D-16 1.53D-09. 1 vectors produced by pass 9 Test12= 5.81D-14 1.00D-09 XBig12= 7.00D-17 1.19D-09. 1 vectors produced by pass 10 Test12= 5.81D-14 1.00D-09 XBig12= 1.08D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 759 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.388 -36.839 438.708 -45.267 -30.366 310.696 440.029 -44.601 511.380 -63.419 -39.085 381.711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT129514S Thu Jul 22 23:19:14 2021 1.78355358e+00 -9.42556824e-01 -1.07436340e+00 4.03388078e+02 -3.68385273e+01 4.38707759e+02 -4.52670302e+01 -3.03658399e+01 3.10695823e+02 -8.3989 0.0013 0.0016 0.0024 3.3381 5.9153 11.0359 16.5344 28.6177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0176 15.4718 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-0.000003634 0.000005994 -0.000015622 -0.000005144 0.000007944 -0.000012156 -0.000003564 -0.000012591 0.000009637 0.000003586 -0.000015071 0.000009537 0.000003165 0.000015600 -0.000037777 0.000016920 0.000003752 -0.000005510 0.000009956 -0.000002795 -0.000001457 -0.000000514 -0.000001001 -0.000002658 -0.000004528 -0.000006137 -0.000005905 -0.000004016 0.000013687 0.000004484 0.000010904 -0.000005985 0.000006324 0.000005027 0.000002443 0.000012996 -0.000009562 0.000006304 -0.000001899 -0.000008347 -0.000023068 0.000003119 0.000011972 -0.000004646 -0.000010297 -0.000026186 0.000028962 -0.000009439 0.000006540 0.000004737 0.000000237 0.000004695 0.000004426 0.000021844 -0.000022374 0.000008507 0.000016977 0.000001960 -0.000001927 0.000008907 0.000002432 -0.000000428 0.000001125 -0.000000187 -0.000009029 -0.000001342 -0.000005146 -0.000003342 -0.000003023 -0.000003899 -0.000006208 0.000001276 0.000001563 -0.000001157 0.000000760 -0.000004138 0.000007960 0.000002023 0.000001010 0.000005399 0.000000462 -0.000002103 0.000007032 0.000000042 0.000007763 -0.000001180 0.000000093 0.000002315 0.000001513 0.000000811 -0.000005951 0.000001773 -0.000000175 0.000001890 0.000004492 -0.000003248 -0.000002680 -0.000007849 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF33 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 685 A 660 A 660 1069 685 105 105 2730.3196209224 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505606206 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.952336 0.000000 5.426034 9.003575 0.000000 5.084916 6.989899 8.487511 0.000000 4.086278 8.764178 6.015752 3.923016 0.000000 3.010964 6.580935 5.954367 2.651140 2.998019 0.000000 3.640737 9.744597 6.525919 4.253447 1.359040 3.447324 0.000000 4.472146 10.275378 5.176453 6.054064 2.187146 4.621082 2.258221 0.000000 4.613265 7.733857 6.728294 2.742244 1.452117 2.510539 2.445609 3.605511 0.000000 5.135659 6.058354 8.667556 1.849229 5.259202 2.896774 5.543818 7.234255 4.202410 0.000000 3.880870 6.923889 6.769586 1.771346 2.481766 1.268536 3.049202 4.508447 1.529661 2.806302 0.000000 5.737959 4.553296 8.359026 2.810648 5.757116 3.204107 6.320963 7.672803 4.624821 1.505137 3.323411 0.000000 7.047887 4.023768 9.239615 3.409219 6.490361 4.311210 7.201183 8.491714 5.193429 2.523508 4.161093 1.399689 0.000000 5.333024 4.025785 7.446032 3.802505 5.947901 3.125603 6.542843 7.605235 5.035641 2.523212 3.716716 1.397785 2.407079 0.000000 2.736799 6.799377 4.557392 3.980824 2.950515 1.398219 3.521054 3.984526 2.973492 4.219483 2.350343 4.252601 5.299593 3.794090 0.000000 7.862994 2.732553 9.304511 4.663983 7.290277 5.133493 8.145756 9.170979 6.030293 3.808719 5.122330 2.430716 1.391686 2.790774 5.863683 0.000000 6.358917 2.731847 7.510162 4.962765 6.809479 4.180212 7.566971 8.351449 5.895543 3.809675 4.767001 2.429928 2.788918 1.394055 4.537484 2.427489 0.000000 4.551334 9.138878 5.181495 5.157090 1.347252 3.839885 2.213209 1.323209 2.531223 6.379485 3.585129 6.681026 7.380080 6.674499 3.298567 8.003019 7.353427 0.000000 1.757222 7.885807 4.013608 5.001873 3.473770 2.438539 3.618828 3.833551 3.961093 5.150510 3.428791 5.348073 6.519919 4.765665 1.402847 7.106019 5.526798 3.615414 0.000000 4.026770 6.180163 4.020750 4.681984 3.421739 2.436336 4.354469 4.272890 3.336032 4.949409 3.085091 4.597445 5.382220 4.020038 1.402325 5.645978 4.355375 3.381265 2.401963 0.000000 7.543462 1.768479 8.476883 5.295990 7.415508 5.057452 8.290309 9.088310 6.326020 4.289931 5.359124 2.784838 2.395775 2.396838 5.514644 1.392116 1.389725 7.973008 6.652315 5.166241 0.000000 2.714494 8.404400 2.723945 6.309442 4.249081 3.716327 4.458196 3.949616 4.943178 6.456444 4.657588 6.489159 7.597474 5.740173 2.439041 8.011781 6.262691 3.942910 1.390128 2.788181 7.394243 0.000000 4.539102 6.801944 2.732744 6.055548 4.212979 3.711650 5.085503 4.391017 4.457250 6.290741 4.408149 5.872759 6.630609 5.122094 2.434795 6.729536 5.235892 3.736569 2.782096 1.389048 6.068077 2.425575 0.000000 4.004546 7.904081 1.764151 6.736056 4.551483 4.190229 5.107423 4.215428 5.129096 6.925833 5.032254 6.694916 7.627701 5.875975 2.793370 7.831078 6.122180 3.980298 2.390861 2.394298 7.123700 1.389860 1.390810 0.000000 3.883623 10.557017 6.023626 5.534433 2.092136 4.357540 1.320330 1.363302 3.486195 6.733028 4.182445 7.419302 8.332397 7.475447 4.037630 9.185854 8.411426 2.103408 3.786306 4.727166 9.202668 4.240754 5.114033 4.873865 0.000000 5.289296 7.184582 6.511761 3.308270 2.069088 2.946025 3.323303 3.917386 1.091639 4.615980 2.149593 4.701729 5.070194 5.027619 3.161416 5.689785 5.653061 2.645246 4.310748 3.041296 5.940635 5.111259 4.091056 4.998624 4.148285 0.000000 5.366842 8.329355 7.773558 2.678882 2.077362 3.351373 2.739097 4.157354 1.091446 4.421587 2.167311 5.019092 5.435817 5.673689 4.012706 6.378414 6.585829 3.202925 4.942459 4.414674 6.880981 5.964354 5.535395 6.199159 3.869214 1.764712 0.000000 5.989645 6.543199 9.753358 2.351789 6.102371 3.943424 6.291515 8.125117 5.004222 1.092070 3.715295 2.159307 2.764957 3.320797 5.290868 4.110706 4.507584 7.291483 6.172696 6.033349 4.802357 7.500258 7.380264 8.010341 7.530841 5.454435 5.029977 0.000000 4.313153 6.547258 8.267653 2.414751 5.221300 2.644932 5.316254 7.013056 4.417772 1.088998 2.915335 2.163095 3.427078 2.643364 3.895581 4.587871 4.032493 6.313374 4.574696 4.848019 4.806913 5.899488 6.110452 6.542010 6.423708 4.962137 4.761220 1.770857 0.000000 7.587433 4.872698 10.044959 3.288505 6.689301 4.824750 7.351912 8.793158 5.310223 2.728478 4.412057 2.155851 1.084969 3.393394 5.938178 2.140216 3.873864 7.673953 7.172351 6.090884 3.377013 8.318561 7.392192 8.396164 8.556835 5.245456 5.331725 2.638170 3.774580 0.000000 4.436171 4.874590 6.890648 3.980600 5.714994 2.743188 6.153369 7.197808 5.027201 2.725652 3.631634 2.150840 3.390664 1.082637 3.288249 3.873394 2.142859 6.414364 4.012839 3.770775 3.376720 4.998318 4.794044 5.316699 7.000298 5.166944 5.752443 3.603442 2.398595 4.292022 0.000000 8.888751 2.871275 10.142422 5.368851 8.019181 6.084068 8.930769 9.928297 6.700184 4.678019 5.941409 3.413110 2.155544 3.873663 6.809146 1.082902 3.407087 8.710902 8.093314 6.495997 2.155035 8.973984 7.543082 8.714563 9.985583 6.275440 6.946021 4.836863 5.542621 2.470827 4.956279 0.000000 6.409683 2.871911 7.026588 5.821683 7.227692 4.610702 7.974222 8.547506 6.480403 4.678309 5.388864 3.411395 3.871788 2.156228 4.679176 3.407769 1.082874 7.625118 5.488630 4.392712 2.153358 6.021907 5.019730 5.801805 8.689189 6.212282 7.277158 5.426704 4.714935 4.956726 2.473550 4.299885 0.000000 5.246456 8.690647 4.908136 5.524452 2.134080 4.175533 3.239084 2.153548 2.862154 6.683233 3.947902 6.756013 7.320041 6.681193 3.507744 7.772622 7.170400 1.078342 4.017253 3.140706 7.686196 4.166768 3.330627 3.832965 3.161409 2.535931 3.587654 7.629783 6.722509 7.660405 6.531967 8.414049 7.401902 0.000000 4.878810 5.447130 4.879123 4.371564 3.671717 2.651337 4.778905 4.855146 3.189846 4.680511 2.992896 4.132126 4.678062 3.704180 2.143537 4.838249 3.896412 3.755504 3.381729 1.083635 4.460915 3.871739 2.146585 3.380056 5.319694 2.630675 4.178636 5.723336 4.816038 5.358839 3.757509 5.602704 4.096629 3.351218 0.000000 2.846093 9.350180 2.869675 7.134172 4.967233 4.586111 4.937396 4.327821 5.809763 7.246315 5.529436 7.376543 8.546654 6.606206 3.416087 8.994702 7.160252 4.615985 2.149421 3.869871 8.350050 1.081698 3.407847 2.157077 4.521389 6.069255 6.779420 8.252480 6.583577 9.263460 5.773889 9.979261 6.858987 4.944053 4.953421 0.000000 5.621525 6.646875 2.877684 6.739086 4.920427 4.584044 5.923243 5.032722 5.072855 6.987349 5.160509 6.398229 6.977979 5.634309 3.414267 6.885198 5.506325 4.308601 3.864611 2.150081 6.169066 3.405955 1.082553 2.154722 5.917265 4.500962 6.108680 8.062829 6.920124 7.750209 5.458492 7.596009 5.233465 3.658272 2.478150 4.302489 0.000000 4.079144 11.487421 6.510575 6.278259 3.133330 5.137396 2.101063 2.155888 4.472082 7.411537 5.037672 8.206954 9.189449 8.249333 4.834246 10.095390 9.242373 3.144781 4.338413 5.633017 10.100192 4.706129 5.939152 5.499992 1.079255 5.200926 4.765502 8.155164 6.998615 9.401589 7.687369 10.924143 9.489145 4.174364 6.301959 4.751413 6.778100 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192336 0.1123342 0.0879670 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.88D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874278811 -2653.80874278825 -0.000000000141 -2653.80874279 2 2.646220177724e+03 -1.172147254627e+04 3.691182546370e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT1746.800S Thu Jul 22 23:21:07 2021 GINC-CIBELES2-332 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087428 RMSD=2.100e-10 Dipole=1.4505528,-0.9984231,-1.4569767 Quadrupole=-10.3394043,0.5387278,9.8006765,-8.2421734,6.4021078,6.5015142 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.3539908714 -0.3816680836 3.1645267367 0 4.742181667 2.602656092 -2.6728366321 0 -3.622794305 3.7377805498 0.4581419516 0 1.4677370889 -3.0276791067 -0.1359040077 0 -2.3251227327 -2.0690991275 -0.428125337 0 0.1945763256 -0.8290054867 0.6213530444 0 -2.6890233007 -2.7160635775 0.7102954577 0 -4.3523584533 -1.3661055126 -0.0041902173 0 -1.018732778 -2.2865871008 -1.0236828808 0 2.8158291795 -2.0605877737 0.6808145414 0 0.1267296185 -1.8709581576 -0.0990041477 0 3.3050353237 -0.9007076681 -0.1442873922 0 4.0332729598 -1.1197468363 -1.3193705678 0 3.0372201801 0.4148093658 0.244932678 0 -0.7378868475 0.2113425649 0.5647536095 0 4.4799009674 -0.0556772431 -2.0972318838 0 3.4771636475 1.4937606174 -0.5203797073 0 -3.3295659084 -1.2703480386 -0.8382214668 0 -1.5023216191 0.5598034815 1.6882273131 0 -0.8514686729 1.0153802762 -0.5785476738 0 4.1893439029 1.2425037163 -1.6870007775 0 -2.3907257758 1.6287286521 1.6638719845 0 -1.7229898017 2.0961818269 -0.6206481866 0 -2.4932733501 2.3833224188 0.5012101132 0 -3.9098125862 -2.2609202346 0.924277823 0 -0.9648210283 -1.7003203168 -1.9429540193 0 -0.9281589456 -3.3404663149 -1.2927342681 0 3.6007329144 -2.8052187409 0.8293686097 0 2.4509376287 -1.7420565938 1.6561650773 0 4.2537472054 -2.1335234253 -1.6368707502 0 2.4740739211 0.6024811852 1.1503318088 0 5.0437022425 -0.2334112413 -3.0045443792 0 3.2630301151 2.5097385439 -0.2128872669 0 -3.2607582605 -0.6476697616 -1.7159222012 0 -0.2405876407 0.7785212833 -1.4416737574 0 -2.9879709872 1.86201387 2.5350470152 0 -1.8022940428 2.7012677848 -1.5147969085 0 -4.4965285179 -2.5785772815 1.7725990623 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF33 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 685 A 660 A 660 1069 685 105 105 2730.3196209224 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505606206 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.952336 0.000000 5.426034 9.003575 0.000000 5.084916 6.989899 8.487511 0.000000 4.086278 8.764178 6.015752 3.923016 0.000000 3.010964 6.580935 5.954367 2.651140 2.998019 0.000000 3.640737 9.744597 6.525919 4.253447 1.359040 3.447324 0.000000 4.472146 10.275378 5.176453 6.054064 2.187146 4.621082 2.258221 0.000000 4.613265 7.733857 6.728294 2.742244 1.452117 2.510539 2.445609 3.605511 0.000000 5.135659 6.058354 8.667556 1.849229 5.259202 2.896774 5.543818 7.234255 4.202410 0.000000 3.880870 6.923889 6.769586 1.771346 2.481766 1.268536 3.049202 4.508447 1.529661 2.806302 0.000000 5.737959 4.553296 8.359026 2.810648 5.757116 3.204107 6.320963 7.672803 4.624821 1.505137 3.323411 0.000000 7.047887 4.023768 9.239615 3.409219 6.490361 4.311210 7.201183 8.491714 5.193429 2.523508 4.161093 1.399689 0.000000 5.333024 4.025785 7.446032 3.802505 5.947901 3.125603 6.542843 7.605235 5.035641 2.523212 3.716716 1.397785 2.407079 0.000000 2.736799 6.799377 4.557392 3.980824 2.950515 1.398219 3.521054 3.984526 2.973492 4.219483 2.350343 4.252601 5.299593 3.794090 0.000000 7.862994 2.732553 9.304511 4.663983 7.290277 5.133493 8.145756 9.170979 6.030293 3.808719 5.122330 2.430716 1.391686 2.790774 5.863683 0.000000 6.358917 2.731847 7.510162 4.962765 6.809479 4.180212 7.566971 8.351449 5.895543 3.809675 4.767001 2.429928 2.788918 1.394055 4.537484 2.427489 0.000000 4.551334 9.138878 5.181495 5.157090 1.347252 3.839885 2.213209 1.323209 2.531223 6.379485 3.585129 6.681026 7.380080 6.674499 3.298567 8.003019 7.353427 0.000000 1.757222 7.885807 4.013608 5.001873 3.473770 2.438539 3.618828 3.833551 3.961093 5.150510 3.428791 5.348073 6.519919 4.765665 1.402847 7.106019 5.526798 3.615414 0.000000 4.026770 6.180163 4.020750 4.681984 3.421739 2.436336 4.354469 4.272890 3.336032 4.949409 3.085091 4.597445 5.382220 4.020038 1.402325 5.645978 4.355375 3.381265 2.401963 0.000000 7.543462 1.768479 8.476883 5.295990 7.415508 5.057452 8.290309 9.088310 6.326020 4.289931 5.359124 2.784838 2.395775 2.396838 5.514644 1.392116 1.389725 7.973008 6.652315 5.166241 0.000000 2.714494 8.404400 2.723945 6.309442 4.249081 3.716327 4.458196 3.949616 4.943178 6.456444 4.657588 6.489159 7.597474 5.740173 2.439041 8.011781 6.262691 3.942910 1.390128 2.788181 7.394243 0.000000 4.539102 6.801944 2.732744 6.055548 4.212979 3.711650 5.085503 4.391017 4.457250 6.290741 4.408149 5.872759 6.630609 5.122094 2.434795 6.729536 5.235892 3.736569 2.782096 1.389048 6.068077 2.425575 0.000000 4.004546 7.904081 1.764151 6.736056 4.551483 4.190229 5.107423 4.215428 5.129096 6.925833 5.032254 6.694916 7.627701 5.875975 2.793370 7.831078 6.122180 3.980298 2.390861 2.394298 7.123700 1.389860 1.390810 0.000000 3.883623 10.557017 6.023626 5.534433 2.092136 4.357540 1.320330 1.363302 3.486195 6.733028 4.182445 7.419302 8.332397 7.475447 4.037630 9.185854 8.411426 2.103408 3.786306 4.727166 9.202668 4.240754 5.114033 4.873865 0.000000 5.289296 7.184582 6.511761 3.308270 2.069088 2.946025 3.323303 3.917386 1.091639 4.615980 2.149593 4.701729 5.070194 5.027619 3.161416 5.689785 5.653061 2.645246 4.310748 3.041296 5.940635 5.111259 4.091056 4.998624 4.148285 0.000000 5.366842 8.329355 7.773558 2.678882 2.077362 3.351373 2.739097 4.157354 1.091446 4.421587 2.167311 5.019092 5.435817 5.673689 4.012706 6.378414 6.585829 3.202925 4.942459 4.414674 6.880981 5.964354 5.535395 6.199159 3.869214 1.764712 0.000000 5.989645 6.543199 9.753358 2.351789 6.102371 3.943424 6.291515 8.125117 5.004222 1.092070 3.715295 2.159307 2.764957 3.320797 5.290868 4.110706 4.507584 7.291483 6.172696 6.033349 4.802357 7.500258 7.380264 8.010341 7.530841 5.454435 5.029977 0.000000 4.313153 6.547258 8.267653 2.414751 5.221300 2.644932 5.316254 7.013056 4.417772 1.088998 2.915335 2.163095 3.427078 2.643364 3.895581 4.587871 4.032493 6.313374 4.574696 4.848019 4.806913 5.899488 6.110452 6.542010 6.423708 4.962137 4.761220 1.770857 0.000000 7.587433 4.872698 10.044959 3.288505 6.689301 4.824750 7.351912 8.793158 5.310223 2.728478 4.412057 2.155851 1.084969 3.393394 5.938178 2.140216 3.873864 7.673953 7.172351 6.090884 3.377013 8.318561 7.392192 8.396164 8.556835 5.245456 5.331725 2.638170 3.774580 0.000000 4.436171 4.874590 6.890648 3.980600 5.714994 2.743188 6.153369 7.197808 5.027201 2.725652 3.631634 2.150840 3.390664 1.082637 3.288249 3.873394 2.142859 6.414364 4.012839 3.770775 3.376720 4.998318 4.794044 5.316699 7.000298 5.166944 5.752443 3.603442 2.398595 4.292022 0.000000 8.888751 2.871275 10.142422 5.368851 8.019181 6.084068 8.930769 9.928297 6.700184 4.678019 5.941409 3.413110 2.155544 3.873663 6.809146 1.082902 3.407087 8.710902 8.093314 6.495997 2.155035 8.973984 7.543082 8.714563 9.985583 6.275440 6.946021 4.836863 5.542621 2.470827 4.956279 0.000000 6.409683 2.871911 7.026588 5.821683 7.227692 4.610702 7.974222 8.547506 6.480403 4.678309 5.388864 3.411395 3.871788 2.156228 4.679176 3.407769 1.082874 7.625118 5.488630 4.392712 2.153358 6.021907 5.019730 5.801805 8.689189 6.212282 7.277158 5.426704 4.714935 4.956726 2.473550 4.299885 0.000000 5.246456 8.690647 4.908136 5.524452 2.134080 4.175533 3.239084 2.153548 2.862154 6.683233 3.947902 6.756013 7.320041 6.681193 3.507744 7.772622 7.170400 1.078342 4.017253 3.140706 7.686196 4.166768 3.330627 3.832965 3.161409 2.535931 3.587654 7.629783 6.722509 7.660405 6.531967 8.414049 7.401902 0.000000 4.878810 5.447130 4.879123 4.371564 3.671717 2.651337 4.778905 4.855146 3.189846 4.680511 2.992896 4.132126 4.678062 3.704180 2.143537 4.838249 3.896412 3.755504 3.381729 1.083635 4.460915 3.871739 2.146585 3.380056 5.319694 2.630675 4.178636 5.723336 4.816038 5.358839 3.757509 5.602704 4.096629 3.351218 0.000000 2.846093 9.350180 2.869675 7.134172 4.967233 4.586111 4.937396 4.327821 5.809763 7.246315 5.529436 7.376543 8.546654 6.606206 3.416087 8.994702 7.160252 4.615985 2.149421 3.869871 8.350050 1.081698 3.407847 2.157077 4.521389 6.069255 6.779420 8.252480 6.583577 9.263460 5.773889 9.979261 6.858987 4.944053 4.953421 0.000000 5.621525 6.646875 2.877684 6.739086 4.920427 4.584044 5.923243 5.032722 5.072855 6.987349 5.160509 6.398229 6.977979 5.634309 3.414267 6.885198 5.506325 4.308601 3.864611 2.150081 6.169066 3.405955 1.082553 2.154722 5.917265 4.500962 6.108680 8.062829 6.920124 7.750209 5.458492 7.596009 5.233465 3.658272 2.478150 4.302489 0.000000 4.079144 11.487421 6.510575 6.278259 3.133330 5.137396 2.101063 2.155888 4.472082 7.411537 5.037672 8.206954 9.189449 8.249333 4.834246 10.095390 9.242373 3.144781 4.338413 5.633017 10.100192 4.706129 5.939152 5.499992 1.079255 5.200926 4.765502 8.155164 6.998615 9.401589 7.687369 10.924143 9.489145 4.174364 6.301959 4.751413 6.778100 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192336 0.1123342 0.0879670 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= 660 RedAO= T EigKep= 1.00D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.88D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80874278810 -2653.80874278806 0.000000000042 -2653.80874279 2 2.646220177724e+03 -1.172147254627e+04 3.691182546371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0604 305.35 0.1388 0.000 105 106 0.67785 -2653.65952435 2 Singlet-A 4.5159 274.55 0.0220 0.000 102 106 -0.22674 105 107 0.56214 105 108 0.32875 3 Singlet-A 4.6930 264.19 0.0166 0.000 105 107 -0.37048 105 108 0.57267 4 Singlet-A 4.7780 259.49 0.1449 0.000 104 106 0.67600 105 110 -0.12251 5 Singlet-A 4.9815 248.89 0.0464 0.000 103 106 -0.17957 105 109 0.62896 105 110 0.21813 6 Singlet-A 5.0188 247.04 0.0370 0.000 103 106 0.40136 103 107 -0.10800 104 106 -0.11904 104 107 -0.13288 104 109 -0.22324 105 109 0.27110 105 110 -0.35799 7 Singlet-A 5.0587 245.09 0.0250 0.000 101 107 -0.22943 101 108 0.16902 101 109 -0.12054 103 106 0.12851 104 107 -0.21713 104 108 0.32440 104 109 0.40259 105 110 -0.11612 8 Singlet-A 5.1140 242.44 0.0853 0.000 103 106 0.11726 103 107 -0.22599 103 108 0.13246 104 107 -0.39280 104 109 -0.11428 105 108 -0.11209 105 110 0.41033 105 111 -0.19309 9 Singlet-A 5.1503 240.73 0.0074 0.000 105 111 0.34377 105 112 0.58484 10 Singlet-A 5.1723 239.71 0.0514 0.000 103 106 0.42419 103 107 0.22534 103 108 -0.12294 104 107 0.31193 105 110 0.27411 105 111 -0.19708 105 112 0.14767 PT56434.700S Fri Jul 23 00:20:06 2021 GINC-CIBELES2-332 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8087428 RMSD=2.132e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.3539908714 -0.3816680836 3.1645267367 0 4.742181667 2.602656092 -2.6728366321 0 -3.622794305 3.7377805498 0.4581419516 0 1.4677370889 -3.0276791067 -0.1359040077 0 -2.3251227327 -2.0690991275 -0.428125337 0 0.1945763256 -0.8290054867 0.6213530444 0 -2.6890233007 -2.7160635775 0.7102954577 0 -4.3523584533 -1.3661055126 -0.0041902173 0 -1.018732778 -2.2865871008 -1.0236828808 0 2.8158291795 -2.0605877737 0.6808145414 0 0.1267296185 -1.8709581576 -0.0990041477 0 3.3050353237 -0.9007076681 -0.1442873922 0 4.0332729598 -1.1197468363 -1.3193705678 0 3.0372201801 0.4148093658 0.244932678 0 -0.7378868475 0.2113425649 0.5647536095 0 4.4799009674 -0.0556772431 -2.0972318838 0 3.4771636475 1.4937606174 -0.5203797073 0 -3.3295659084 -1.2703480386 -0.8382214668 0 -1.5023216191 0.5598034815 1.6882273131 0 -0.8514686729 1.0153802762 -0.5785476738 0 4.1893439029 1.2425037163 -1.6870007775 0 -2.3907257758 1.6287286521 1.6638719845 0 -1.7229898017 2.0961818269 -0.6206481866 0 -2.4932733501 2.3833224188 0.5012101132 0 -3.9098125862 -2.2609202346 0.924277823 0 -0.9648210283 -1.7003203168 -1.9429540193 0 -0.9281589456 -3.3404663149 -1.2927342681 0 3.6007329144 -2.8052187409 0.8293686097 0 2.4509376287 -1.7420565938 1.6561650773 0 4.2537472054 -2.1335234253 -1.6368707502 0 2.4740739211 0.6024811852 1.1503318088 0 5.0437022425 -0.2334112413 -3.0045443792 0 3.2630301151 2.5097385439 -0.2128872669 0 -3.2607582605 -0.6476697616 -1.7159222012 0 -0.2405876407 0.7785212833 -1.4416737574 0 -2.9879709872 1.86201387 2.5350470152 0 -1.8022940428 2.7012677848 -1.5147969085 0 -4.4965285179 -2.5785772815 1.7725990623 Gaussian 16 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CO #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 imibenconazole_cis CONF33 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1274 A 1124 A 1124 1658 1274 105 105 2730.3196209224 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0505606206 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.952336 0.000000 5.426034 9.003575 0.000000 5.084916 6.989899 8.487511 0.000000 4.086278 8.764178 6.015752 3.923016 0.000000 3.010964 6.580935 5.954367 2.651140 2.998019 0.000000 3.640737 9.744597 6.525919 4.253447 1.359040 3.447324 0.000000 4.472146 10.275378 5.176453 6.054064 2.187146 4.621082 2.258221 0.000000 4.613265 7.733857 6.728294 2.742244 1.452117 2.510539 2.445609 3.605511 0.000000 5.135659 6.058354 8.667556 1.849229 5.259202 2.896774 5.543818 7.234255 4.202410 0.000000 3.880870 6.923889 6.769586 1.771346 2.481766 1.268536 3.049202 4.508447 1.529661 2.806302 0.000000 5.737959 4.553296 8.359026 2.810648 5.757116 3.204107 6.320963 7.672803 4.624821 1.505137 3.323411 0.000000 7.047887 4.023768 9.239615 3.409219 6.490361 4.311210 7.201183 8.491714 5.193429 2.523508 4.161093 1.399689 0.000000 5.333024 4.025785 7.446032 3.802505 5.947901 3.125603 6.542843 7.605235 5.035641 2.523212 3.716716 1.397785 2.407079 0.000000 2.736799 6.799377 4.557392 3.980824 2.950515 1.398219 3.521054 3.984526 2.973492 4.219483 2.350343 4.252601 5.299593 3.794090 0.000000 7.862994 2.732553 9.304511 4.663983 7.290277 5.133493 8.145756 9.170979 6.030293 3.808719 5.122330 2.430716 1.391686 2.790774 5.863683 0.000000 6.358917 2.731847 7.510162 4.962765 6.809479 4.180212 7.566971 8.351449 5.895543 3.809675 4.767001 2.429928 2.788918 1.394055 4.537484 2.427489 0.000000 4.551334 9.138878 5.181495 5.157090 1.347252 3.839885 2.213209 1.323209 2.531223 6.379485 3.585129 6.681026 7.380080 6.674499 3.298567 8.003019 7.353427 0.000000 1.757222 7.885807 4.013608 5.001873 3.473770 2.438539 3.618828 3.833551 3.961093 5.150510 3.428791 5.348073 6.519919 4.765665 1.402847 7.106019 5.526798 3.615414 0.000000 4.026770 6.180163 4.020750 4.681984 3.421739 2.436336 4.354469 4.272890 3.336032 4.949409 3.085091 4.597445 5.382220 4.020038 1.402325 5.645978 4.355375 3.381265 2.401963 0.000000 7.543462 1.768479 8.476883 5.295990 7.415508 5.057452 8.290309 9.088310 6.326020 4.289931 5.359124 2.784838 2.395775 2.396838 5.514644 1.392116 1.389725 7.973008 6.652315 5.166241 0.000000 2.714494 8.404400 2.723945 6.309442 4.249081 3.716327 4.458196 3.949616 4.943178 6.456444 4.657588 6.489159 7.597474 5.740173 2.439041 8.011781 6.262691 3.942910 1.390128 2.788181 7.394243 0.000000 4.539102 6.801944 2.732744 6.055548 4.212979 3.711650 5.085503 4.391017 4.457250 6.290741 4.408149 5.872759 6.630609 5.122094 2.434795 6.729536 5.235892 3.736569 2.782096 1.389048 6.068077 2.425575 0.000000 4.004546 7.904081 1.764151 6.736056 4.551483 4.190229 5.107423 4.215428 5.129096 6.925833 5.032254 6.694916 7.627701 5.875975 2.793370 7.831078 6.122180 3.980298 2.390861 2.394298 7.123700 1.389860 1.390810 0.000000 3.883623 10.557017 6.023626 5.534433 2.092136 4.357540 1.320330 1.363302 3.486195 6.733028 4.182445 7.419302 8.332397 7.475447 4.037630 9.185854 8.411426 2.103408 3.786306 4.727166 9.202668 4.240754 5.114033 4.873865 0.000000 5.289296 7.184582 6.511761 3.308270 2.069088 2.946025 3.323303 3.917386 1.091639 4.615980 2.149593 4.701729 5.070194 5.027619 3.161416 5.689785 5.653061 2.645246 4.310748 3.041296 5.940635 5.111259 4.091056 4.998624 4.148285 0.000000 5.366842 8.329355 7.773558 2.678882 2.077362 3.351373 2.739097 4.157354 1.091446 4.421587 2.167311 5.019092 5.435817 5.673689 4.012706 6.378414 6.585829 3.202925 4.942459 4.414674 6.880981 5.964354 5.535395 6.199159 3.869214 1.764712 0.000000 5.989645 6.543199 9.753358 2.351789 6.102371 3.943424 6.291515 8.125117 5.004222 1.092070 3.715295 2.159307 2.764957 3.320797 5.290868 4.110706 4.507584 7.291483 6.172696 6.033349 4.802357 7.500258 7.380264 8.010341 7.530841 5.454435 5.029977 0.000000 4.313153 6.547258 8.267653 2.414751 5.221300 2.644932 5.316254 7.013056 4.417772 1.088998 2.915335 2.163095 3.427078 2.643364 3.895581 4.587871 4.032493 6.313374 4.574696 4.848019 4.806913 5.899488 6.110452 6.542010 6.423708 4.962137 4.761220 1.770857 0.000000 7.587433 4.872698 10.044959 3.288505 6.689301 4.824750 7.351912 8.793158 5.310223 2.728478 4.412057 2.155851 1.084969 3.393394 5.938178 2.140216 3.873864 7.673953 7.172351 6.090884 3.377013 8.318561 7.392192 8.396164 8.556835 5.245456 5.331725 2.638170 3.774580 0.000000 4.436171 4.874590 6.890648 3.980600 5.714994 2.743188 6.153369 7.197808 5.027201 2.725652 3.631634 2.150840 3.390664 1.082637 3.288249 3.873394 2.142859 6.414364 4.012839 3.770775 3.376720 4.998318 4.794044 5.316699 7.000298 5.166944 5.752443 3.603442 2.398595 4.292022 0.000000 8.888751 2.871275 10.142422 5.368851 8.019181 6.084068 8.930769 9.928297 6.700184 4.678019 5.941409 3.413110 2.155544 3.873663 6.809146 1.082902 3.407087 8.710902 8.093314 6.495997 2.155035 8.973984 7.543082 8.714563 9.985583 6.275440 6.946021 4.836863 5.542621 2.470827 4.956279 0.000000 6.409683 2.871911 7.026588 5.821683 7.227692 4.610702 7.974222 8.547506 6.480403 4.678309 5.388864 3.411395 3.871788 2.156228 4.679176 3.407769 1.082874 7.625118 5.488630 4.392712 2.153358 6.021907 5.019730 5.801805 8.689189 6.212282 7.277158 5.426704 4.714935 4.956726 2.473550 4.299885 0.000000 5.246456 8.690647 4.908136 5.524452 2.134080 4.175533 3.239084 2.153548 2.862154 6.683233 3.947902 6.756013 7.320041 6.681193 3.507744 7.772622 7.170400 1.078342 4.017253 3.140706 7.686196 4.166768 3.330627 3.832965 3.161409 2.535931 3.587654 7.629783 6.722509 7.660405 6.531967 8.414049 7.401902 0.000000 4.878810 5.447130 4.879123 4.371564 3.671717 2.651337 4.778905 4.855146 3.189846 4.680511 2.992896 4.132126 4.678062 3.704180 2.143537 4.838249 3.896412 3.755504 3.381729 1.083635 4.460915 3.871739 2.146585 3.380056 5.319694 2.630675 4.178636 5.723336 4.816038 5.358839 3.757509 5.602704 4.096629 3.351218 0.000000 2.846093 9.350180 2.869675 7.134172 4.967233 4.586111 4.937396 4.327821 5.809763 7.246315 5.529436 7.376543 8.546654 6.606206 3.416087 8.994702 7.160252 4.615985 2.149421 3.869871 8.350050 1.081698 3.407847 2.157077 4.521389 6.069255 6.779420 8.252480 6.583577 9.263460 5.773889 9.979261 6.858987 4.944053 4.953421 0.000000 5.621525 6.646875 2.877684 6.739086 4.920427 4.584044 5.923243 5.032722 5.072855 6.987349 5.160509 6.398229 6.977979 5.634309 3.414267 6.885198 5.506325 4.308601 3.864611 2.150081 6.169066 3.405955 1.082553 2.154722 5.917265 4.500962 6.108680 8.062829 6.920124 7.750209 5.458492 7.596009 5.233465 3.658272 2.478150 4.302489 0.000000 4.079144 11.487421 6.510575 6.278259 3.133330 5.137396 2.101063 2.155888 4.472082 7.411537 5.037672 8.206954 9.189449 8.249333 4.834246 10.095390 9.242373 3.144781 4.338413 5.633017 10.100192 4.706129 5.939152 5.499992 1.079255 5.200926 4.765502 8.155164 6.998615 9.401589 7.687369 10.924143 9.489145 4.174364 6.301959 4.751413 6.778100 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2192336 0.1123342 0.0879670 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= 1124 RedAO= T EigKep= 1.14D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.18D-07 NBFU= 1119 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= 1255 1255 1255 1255 1255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81263156104 -2653.89113213837 -0.078500577323 -2653.89096454595 0.000167592419 -2653.89167519865 -0.000710652706 -2653.89173427160 -0.000059072950 -2653.89173935707 -0.000005085462 -2653.89174040370 -0.000001046629 -2653.89174043024 -0.000000026546 -2653.89174044122 -0.000000010980 -2653.89174044142 -0.000000000193 -2653.89174044185 -0.000000000430 -2653.89174044168 0.000000000163 -2653.89174044 12 2.645855667910e+03 -1.172166679344e+04 3.691658305703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT51229.900S Fri Jul 23 01:13:51 2021 GINC-CIBELES2-332 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8917404 RMSD=5.129e-09 Dipole=1.4686243,-1.0338201,-1.4230565 Quadrupole=-10.1222972,0.5853072,9.5369899,-8.0929491,6.5223772,6.4582759 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.3539908714 -0.3816680836 3.1645267367 0 4.742181667 2.602656092 -2.6728366321 0 -3.622794305 3.7377805498 0.4581419516 0 1.4677370889 -3.0276791067 -0.1359040077 0 -2.3251227327 -2.0690991275 -0.428125337 0 0.1945763256 -0.8290054867 0.6213530444 0 -2.6890233007 -2.7160635775 0.7102954577 0 -4.3523584533 -1.3661055126 -0.0041902173 0 -1.018732778 -2.2865871008 -1.0236828808 0 2.8158291795 -2.0605877737 0.6808145414 0 0.1267296185 -1.8709581576 -0.0990041477 0 3.3050353237 -0.9007076681 -0.1442873922 0 4.0332729598 -1.1197468363 -1.3193705678 0 3.0372201801 0.4148093658 0.244932678 0 -0.7378868475 0.2113425649 0.5647536095 0 4.4799009674 -0.0556772431 -2.0972318838 0 3.4771636475 1.4937606174 -0.5203797073 0 -3.3295659084 -1.2703480386 -0.8382214668 0 -1.5023216191 0.5598034815 1.6882273131 0 -0.8514686729 1.0153802762 -0.5785476738 0 4.1893439029 1.2425037163 -1.6870007775 0 -2.3907257758 1.6287286521 1.6638719845 0 -1.7229898017 2.0961818269 -0.6206481866 0 -2.4932733501 2.3833224188 0.5012101132 0 -3.9098125862 -2.2609202346 0.924277823 0 -0.9648210283 -1.7003203168 -1.9429540193 0 -0.9281589456 -3.3404663149 -1.2927342681 0 3.6007329144 -2.8052187409 0.8293686097 0 2.4509376287 -1.7420565938 1.6561650773 0 4.2537472054 -2.1335234253 -1.6368707502 0 2.4740739211 0.6024811852 1.1503318088 0 5.0437022425 -0.2334112413 -3.0045443792 0 3.2630301151 2.5097385439 -0.2128872669 0 -3.2607582605 -0.6476697616 -1.7159222012 0 -0.2405876407 0.7785212833 -1.4416737574 0 -2.9879709872 1.86201387 2.5350470152 0 -1.8022940428 2.7012677848 -1.5147969085 0 -4.4965285179 -2.5785772815 1.7725990623